From 7d34e054ad86dad27979daddcf5644f5b8d23cad Mon Sep 17 00:00:00 2001 From: Zachary Buras Date: Fri, 16 Mar 2018 21:38:15 -0400 Subject: [PATCH 01/37] Created Chlorinated_Hydrocarbons thermo library, which consists of 51 experimentally measured species used to fit/validate Benson and Bozzelli's GAV's and non-NNI's. --- .../libraries/Chlorinated_Hydrocarbons.py | 1656 +++++++++++++++++ 1 file changed, 1656 insertions(+) create mode 100644 input/thermo/libraries/Chlorinated_Hydrocarbons.py diff --git a/input/thermo/libraries/Chlorinated_Hydrocarbons.py b/input/thermo/libraries/Chlorinated_Hydrocarbons.py new file mode 100644 index 0000000000..90f7e68903 --- /dev/null +++ b/input/thermo/libraries/Chlorinated_Hydrocarbons.py @@ -0,0 +1,1656 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Chlorinated_Hydrocarbons" +shortDesc = u"Chlorinated Hydrocarbons used to fit/validate Benson and Bozzelli Cl GAV’s and non-NNI’s." +longDesc = u""" +Experimental values curated in the following references: + +1976 Benson = Thermochemical Kinetics (book), 2nd edition, by Sidney Benson + +1993 Wong and Bozzelli = +David K. Wong, Douglas A. Kretkowski, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Monochloroalkanes, +Ind. Eng. Chem. Res., 1993, 32, 3184-3188 + +1998 Chen and Bozzelli = +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""" +entry( + index = 0, + label = "Cl", + molecule = +""" +multiplicity 2 +1 Cl u1 p3 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.61674,9.55905e-13,-2.26881e-15,2.23748e-18,-7.78638e-22,13763.2,4.96934], Tmin=(298,'K'), Tmax=(1167.42,'K')), + NASAPolynomial(coeffs=[2.61674,3.8212e-10,-4.56773e-13,2.41658e-16,-4.77396e-20,13763.2,4.96935], Tmin=(1167.42,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 1, + label = "Cl2", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 Cl u0 p3 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.14206,0.00479031,-6.92268e-06,4.81713e-09,-1.29784e-12,-1096.85,7.7609], Tmin=(298,'K'), Tmax=(894.11,'K')), + NASAPolynomial(coeffs=[3.88928,0.00148489,-1.44019e-06,7.76119e-10,-1.8104e-13,-1231.97,4.23125], Tmin=(894.11,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "HCl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.53628,0.000374097,-2.62701e-06,4.78617e-09,-2.27479e-12,-12126.4,2.26447], Tmin=(298,'K'), Tmax=(674.86,'K')), + NASAPolynomial(coeffs=[4.11121,-0.00302163,4.89403e-06,-2.61729e-09,4.58076e-13,-12204.3,-0.285156], Tmin=(674.86,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "ClO", + molecule = +""" +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.32449,0.000246424,7.1635e-06,-1.16098e-08,5.42331e-12,11133.4,7.98445], Tmin=(298,'K'), Tmax=(627.97,'K')), + NASAPolynomial(coeffs=[2.39177,0.00620933,-7.13173e-06,3.62145e-09,-6.62331e-13,11250.1,12.0469], Tmin=(627.97,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "CCl4", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 Cl u0 p3 c0 {2,S} +4 Cl u0 p3 c0 {2,S} +5 Cl u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.83114,0.0400388,-6.92547e-05,5.78087e-08,-1.8956e-11,-13639.3,11.8805], Tmin=(298,'K'), Tmax=(711.74,'K')), + NASAPolynomial(coeffs=[7.23134,0.0153093,-1.71368e-05,8.99091e-09,-1.80854e-12,-14265.7,-7.85163], Tmin=(711.74,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "CHCl3", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 Cl u0 p3 c0 {2,S} +4 Cl u0 p3 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.50654,0.0318882,-4.31201e-05,2.81802e-08,-6.90751e-12,-13916,19.1716], Tmin=(298,'K'), Tmax=(811.17,'K')), + NASAPolynomial(coeffs=[5.93472,0.0128665,-1.315e-05,7.82627e-09,-1.95272e-12,-14727,-1.83579], Tmin=(811.17,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "CH2Cl2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 Cl u0 p3 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.67987,0.0181637,-1.07685e-05,-1.85287e-09,3.41554e-12,-12683.5,18.0126], Tmin=(298,'K'), Tmax=(684.96,'K')), + NASAPolynomial(coeffs=[1.93499,0.0185429,-1.56921e-05,6.92293e-09,-1.24151e-12,-12762.3,16.5582], Tmin=(684.96,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "CdCCl", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 Cl u0 p3 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.70051,0.000863876,4.61027e-05,-6.94228e-08,3.16348e-11,1090.31,8.91651], Tmin=(298,'K'), Tmax=(590.44,'K')), + NASAPolynomial(coeffs=[0.152401,0.0243855,-1.2344e-05,-4.90911e-09,4.9449e-12,1518.28,24.2407], Tmin=(590.44,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "C6H5Cl", + molecule = +""" +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 Cl u0 p3 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.0551034,0.0337056,5.12838e-05,-1.2581e-07,7.14182e-11,4572.15,26.8036], Tmin=(298,'K'), Tmax=(522.72,'K')), + NASAPolynomial(coeffs=[-6.02157,0.0793436,-7.96246e-05,4.10785e-08,-8.36573e-12,5196.17,51.7203], Tmin=(522.72,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "CCCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 Cl u0 p3 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.32978,0.0140164,2.38175e-05,-4.70191e-08,2.35863e-11,-14946.5,15.028], Tmin=(298,'K'), Tmax=(563.06,'K')), + NASAPolynomial(coeffs=[-0.201322,0.0320051,-2.41253e-05,9.7697e-09,-1.63882e-12,-14661.6,25.7843], Tmin=(563.06,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "CCCCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Cl u0 p3 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.81032,0.0280584,1.03229e-05,-3.59375e-08,1.83136e-11,-17831.6,19.0903], Tmin=(298,'K'), Tmax=(607.26,'K')), + NASAPolynomial(coeffs=[-0.950142,0.0462881,-3.48217e-05,1.375e-08,-2.19403e-12,-17497.2,31.0239], Tmin=(607.26,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "CCCCCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 Cl u0 p3 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.17605,0.0347338,1.99235e-05,-5.70633e-08,2.97031e-11,-20801.5,19.5306], Tmin=(298,'K'), Tmax=(570.4,'K')), + NASAPolynomial(coeffs=[-1.25898,0.0588244,-4.34334e-05,1.69925e-08,-2.75736e-12,-20409.6,34.1739], Tmin=(570.4,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "CCCCCCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {12,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 Cl u0 p3 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.30444,0.0364283,3.96983e-05,-8.54626e-08,4.20001e-11,-23853.3,16.7158], Tmin=(298,'K'), Tmax=(586.53,'K')), + NASAPolynomial(coeffs=[-2.06428,0.0730422,-5.39397e-05,2.09702e-08,-3.36589e-12,-23223.5,39.7524], Tmin=(586.53,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "CCCCCCCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {15,S} {19,S} {20,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 Cl u0 p3 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.89867,0.0483792,3.64182e-05,-9.2281e-08,4.7178e-11,-26739.2,20.4373], Tmin=(298,'K'), Tmax=(574.55,'K')), + NASAPolynomial(coeffs=[-2.7015,0.0873692,-6.53791e-05,2.58426e-08,-4.22266e-12,-26095.7,44.3512], Tmin=(574.55,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "CC(Cl)C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 Cl u0 p3 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.82242,0.0313419,-8.9434e-07,-2.37296e-08,1.40515e-11,-19298,17.2944], Tmin=(298,'K'), Tmax=(601.56,'K')), + NASAPolynomial(coeffs=[0.354877,0.0421426,-3.04257e-05,1.18788e-08,-1.94419e-12,-19140.3,23.4718], Tmin=(601.56,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "CC(Cl)CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 Cl u0 p3 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.15563,0.0387134,4.98499e-06,-3.76851e-08,2.09343e-11,-22268.3,18.5127], Tmin=(298,'K'), Tmax=(568.34,'K')), + NASAPolynomial(coeffs=[-0.291522,0.0559362,-4.04692e-05,1.56317e-08,-2.51797e-12,-21990.1,28.9361], Tmin=(568.34,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "CC(Cl)CCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 Cl u0 p3 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.38652,0.04648,1.07913e-05,-5.25913e-08,2.85822e-11,-25223.5,19.517], Tmin=(298,'K'), Tmax=(570.29,'K')), + NASAPolynomial(coeffs=[-0.977945,0.0700814,-5.12947e-05,1.99967e-08,-3.24271e-12,-24839.8,33.8587], Tmin=(570.29,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 17, + label = "CCC(Cl)CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 Cl u0 p3 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.38652,0.04648,1.07913e-05,-5.25913e-08,2.85822e-11,-25223.5,18.8226], Tmin=(298,'K'), Tmax=(570.29,'K')), + NASAPolynomial(coeffs=[-0.977945,0.0700814,-5.12947e-05,1.99967e-08,-3.24271e-12,-24839.8,33.1642], Tmin=(570.29,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 18, + label = "CC(C)C(Cl)C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {1,S} +7 Cl u0 p3 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.576411,0.057293,-1.38187e-05,-2.5751e-08,1.78024e-11,-25483.1,26.1105], Tmin=(298,'K'), Tmax=(528.58,'K')), + NASAPolynomial(coeffs=[-1.00286,0.0692764,-4.7917e-05,1.7371e-08,-2.6476e-12,-25316.6,32.7185], Tmin=(528.58,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 19, + label = "CC(C)(Cl)CCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 Cl u0 p3 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.89583,0.0571898,2.05011e-05,-8.05205e-08,4.4057e-11,-29998.9,20.7073], Tmin=(298,'K'), Tmax=(605.51,'K')), + NASAPolynomial(coeffs=[-2.72729,0.0909842,-7.12774e-05,2.94031e-08,-4.9923e-12,-29498.6,40.1992], Tmin=(605.51,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 20, + label = "CCC(C)(Cl)CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 Cl u0 p3 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.89583,0.0571898,2.05011e-05,-8.05205e-08,4.4057e-11,-29596.3,20.7073], Tmin=(298,'K'), Tmax=(605.51,'K')), + NASAPolynomial(coeffs=[-2.72729,0.0909842,-7.12774e-05,2.94031e-08,-4.9923e-12,-29096.1,40.1992], Tmin=(605.51,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 21, + label = "CC(C)(Cl)C(C)C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 Cl u0 p3 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.53413,0.0484356,5.17966e-05,-1.22265e-07,6.41736e-11,-30491.7,17.2448], Tmin=(298,'K'), Tmax=(551.89,'K')), + NASAPolynomial(coeffs=[-3.90852,0.0951286,-7.51058e-05,3.10219e-08,-5.26052e-12,-29780.6,44.4976], Tmin=(551.89,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 22, + label = "CC(C)(Cl)C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 Cl u0 p3 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.415151,0.0495333,-1.35191e-05,-2.25363e-08,1.54893e-11,-24388.8,21.8317], Tmin=(298,'K'), Tmax=(653.69,'K')), + NASAPolynomial(coeffs=[-1.18607,0.0621751,-4.9053e-05,2.0358e-08,-3.46058e-12,-24240.3,28.4113], Tmin=(653.69,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 23, + label = "CC(C)(Cl)CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 Cl u0 p3 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.4748,0.0510053,9.76035e-06,-5.88541e-08,3.29848e-11,-27025.5,20.481], Tmin=(298,'K'), Tmax=(619.62,'K')), + NASAPolynomial(coeffs=[-1.97116,0.0765372,-6.00037e-05,2.47665e-08,-4.20727e-12,-26661.5,34.9473], Tmin=(619.62,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 24, + label = "CCCl2", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 Cl u0 p3 c0 {2,S} +4 Cl u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.512359,0.0461457,-7.61626e-05,7.91009e-08,-3.28935e-11,-17320.4,22.7682], Tmin=(298,'K'), Tmax=(913.73,'K')), + NASAPolynomial(coeffs=[23.2425,-0.0559748,9.57746e-05,-4.94791e-08,3.14363e-12,-21365.1,-84.2434], Tmin=(913.73,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 25, + label = "C(Cl)2CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Cl u0 p3 c0 {2,S} +7 Cl u0 p3 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.80593,0.0407571,-2.26961e-05,-1.27102e-09,4.6747e-12,-20278.3,20.0358], Tmin=(298,'K'), Tmax=(691.58,'K')), + NASAPolynomial(coeffs=[1.61583,0.0438948,-3.39222e-05,1.3812e-08,-2.3181e-12,-20300.8,20.5304], Tmin=(691.58,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 26, + label = "C(Cl)2CCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.17738,0.0474197,-1.38561e-05,-1.9645e-08,1.37311e-11,-23211.7,20.4564], Tmin=(298,'K'), Tmax=(659.98,'K')), + NASAPolynomial(coeffs=[0.770368,0.0586675,-4.56024e-05,1.86681e-08,-3.14758e-12,-23085.3,26.2109], Tmin=(659.98,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 27, + label = "C(Cl)2CCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.59855,0.0538013,-4.33268e-06,-3.89755e-08,2.33426e-11,-26151.9,20.6595], Tmin=(298,'K'), Tmax=(639.74,'K')), + NASAPolynomial(coeffs=[-0.00242983,0.0731396,-5.68863e-05,2.33048e-08,-3.93202e-12,-25882,31.554], Tmin=(639.74,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 28, + label = "C(Cl)2CCCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.00459,0.0601038,5.89147e-06,-5.96383e-08,3.3749e-11,-29087.9,20.9514], Tmin=(298,'K'), Tmax=(623.75,'K')), + NASAPolynomial(coeffs=[-0.791547,0.0876997,-6.82918e-05,2.80074e-08,-4.7295e-12,-28677.6,36.9667], Tmin=(623.75,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 29, + label = "C(Cl)CCCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Cl u0 p3 c0 {2,S} +7 Cl u0 p3 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.17495,0.0970173,-0.000169471,1.65367e-07,-6.567e-11,-20692.1,54.6888], Tmin=(298,'K'), Tmax=(573.76,'K')), + NASAPolynomial(coeffs=[-0.158966,0.0550695,-5.97871e-05,3.79016e-08,-1.01212e-11,-21382.3,29.0083], Tmin=(573.76,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 30, + label = "CC(Cl)2C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 Cl u0 p3 c0 {1,S} +5 Cl u0 p3 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.979062,0.0520981,-4.7751e-05,1.94683e-08,-8.37587e-13,-23357,20.0579], Tmin=(298,'K'), Tmax=(559.02,'K')), + NASAPolynomial(coeffs=[1.04434,0.0527663,-5.25901e-05,2.88721e-08,-6.66767e-12,-23382,19.6223], Tmin=(559.02,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 31, + label = "CCCl3", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 Cl u0 p3 c0 {2,S} +4 Cl u0 p3 c0 {2,S} +5 Cl u0 p3 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.29913,0.0412837,-4.69313e-05,2.87332e-08,-7.36017e-12,-19271.9,14.9352], Tmin=(298,'K'), Tmax=(818.66,'K')), + NASAPolynomial(coeffs=[4.74855,0.0293162,-2.50042e-05,1.08775e-08,-1.90761e-12,-19673,3.60819], Tmin=(818.66,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 32, + label = "C(Cl)3CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Cl u0 p3 c0 {2,S} +7 Cl u0 p3 c0 {2,S} +8 Cl u0 p3 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.32005,0.0509792,-4.74012e-05,2.25688e-08,-4.14217e-12,-22174.7,16.7662], Tmin=(298,'K'), Tmax=(783.41,'K')), + NASAPolynomial(coeffs=[4.3106,0.0425466,-3.45693e-05,1.44693e-08,-2.45745e-12,-22539.7,7.30982], Tmin=(783.41,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 33, + label = "C(Cl)3CCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.57071,0.0587221,-4.20424e-05,8.99841e-09,2.49099e-12,-25102.7,17.675], Tmin=(298,'K'), Tmax=(720.94,'K')), + NASAPolynomial(coeffs=[3.27193,0.0580165,-4.72011e-05,1.98966e-08,-3.4131e-12,-25286.6,13.9474], Tmin=(720.94,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 34, + label = "C(Cl)3CCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +8 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.03319,0.0648658,-3.2283e-05,-9.88367e-09,1.15201e-11,-28042.3,17.7003], Tmin=(298,'K'), Tmax=(690,'K')), + NASAPolynomial(coeffs=[2.33207,0.0731082,-5.92836e-05,2.4979e-08,-4.29061e-12,-28045,20.102], Tmin=(690,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 35, + label = "C(Cl)3CCCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +7 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +8 C u0 p0 c0 {7,S} {9,S} {16,S} {17,S} +9 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.24954,0.0727667,-2.69313e-05,-2.40556e-08,1.87059e-11,-30961.1,18.7571], Tmin=(298,'K'), Tmax=(676.25,'K')), + NASAPolynomial(coeffs=[1.56363,0.0876041,-7.0634e-05,2.96666e-08,-5.08741e-12,-30844.3,25.4086], Tmin=(676.25,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 36, + label = "CdCCl2", + molecule = +""" +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 Cl u0 p3 c0 {2,S} +4 Cl u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.76352,0.028215,-2.65984e-05,1.01272e-08,-2.00787e-13,-1276.74,16.8057], Tmin=(298,'K'), Tmax=(756.3,'K')), + NASAPolynomial(coeffs=[3.51373,0.0222079,-2.11296e-05,1.09878e-08,-2.36329e-12,-1634.41,8.23636], Tmin=(756.3,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 37, + label = "CdC(Cl)CdC", + molecule = +""" +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 Cl u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.28961,0.0265968,3.44156e-05,-9.70634e-08,6.01897e-11,1337.61,15.9356], Tmin=(298,'K'), Tmax=(489.98,'K')), + NASAPolynomial(coeffs=[-1.64963,0.0589093,-6.49758e-05,3.88103e-08,-9.46387e-12,1721.79,32.1111], Tmin=(489.98,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 38, + label = "CdC(Cl)C(Cl)dC", + molecule = +""" +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 Cl u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 Cl u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.686249,0.0517933,-3.86086e-05,-3.83053e-09,1.44456e-11,-8694.67,22.5677], Tmin=(298,'K'), Tmax=(524.67,'K')), + NASAPolynomial(coeffs=[-0.45456,0.0619142,-7.1614e-05,4.32791e-08,-1.04659e-11,-8594.56,27.1489], Tmin=(524.67,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 39, + label = "C(Cl)2dC(Cl)CdC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 C u0 p0 c0 {1,D} {5,S} {6,S} +5 Cl u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,D} {8,S} +7 C u0 p0 c0 {6,D} {9,S} {10,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97216,0.0506259,-5.85279e-05,3.85793e-08,-1.13178e-11,-4098.16,11.2129], Tmin=(298,'K'), Tmax=(595.58,'K')), + NASAPolynomial(coeffs=[4.67297,0.0459202,-4.6679e-05,2.5319e-08,-5.75295e-12,-4181.66,8.19487], Tmin=(595.58,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 40, + label = "C(Cl)CCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.46637,0.0296883,-2.44724e-05,1.15411e-08,-2.3958e-12,-17106.5,14.8766], Tmin=(298,'K'), Tmax=(904.62,'K')), + NASAPolynomial(coeffs=[3.39723,0.0255735,-1.76515e-05,6.51586e-09,-1.00743e-12,-17274.9,10.4788], Tmin=(904.62,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 41, + label = "C(Cl)C(Cl)C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 Cl u0 p3 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Cl u0 p3 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.93154,0.0393061,-1.85843e-05,-7.47791e-09,8.76435e-12,-22073.8,20.4269], Tmin=(298,'K'), Tmax=(496.47,'K')), + NASAPolynomial(coeffs=[1.21213,0.0451024,-3.60967e-05,1.6038e-08,-3.07722e-12,-22002.3,23.3939], Tmin=(496.47,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 42, + label = "C(Cl)2CCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 Cl u0 p3 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.00748,0.0434144,-4.58072e-05,2.44236e-08,-4.99476e-12,-19260.9,23.2526], Tmin=(298,'K'), Tmax=(783.84,'K')), + NASAPolynomial(coeffs=[3.52069,0.0325043,-2.85934e-05,1.28999e-08,-2.31343e-12,-19713.7,11.3647], Tmin=(783.84,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 43, + label = "C(Cl)C(Cl)CCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +4 Cl u0 p3 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Cl u0 p3 c0 {2,S} +7 Cl u0 p3 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.39744,0.043422,-3.525e-05,1.38905e-08,-1.53081e-12,-24999.1,15.205], Tmin=(298,'K'), Tmax=(581.33,'K')), + NASAPolynomial(coeffs=[3.25616,0.0445961,-3.88005e-05,1.85598e-08,-3.7958e-12,-24986.1,15.7806], Tmin=(581.33,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 44, + label = "C(Cl)3CCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 Cl u0 p3 c0 {1,S} +6 Cl u0 p3 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.2181,0.0433842,-5.04317e-05,3.0891e-08,-7.86359e-12,-20467.6,13.5188], Tmin=(298,'K'), Tmax=(822.87,'K')), + NASAPolynomial(coeffs=[5.8541,0.0305703,-2.70732e-05,1.19663e-08,-2.11393e-12,-20901.4,1.31551], Tmin=(822.87,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 45, + label = "C(Cl)2CCl2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 Cl u0 p3 c0 {2,S} +6 Cl u0 p3 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.70499,0.0505274,-6.54046e-05,4.50572e-08,-1.28419e-11,-20177.1,20.4544], Tmin=(298,'K'), Tmax=(764.26,'K')), + NASAPolynomial(coeffs=[5.2707,0.031865,-2.87759e-05,1.31056e-08,-2.39005e-12,-20722.1,4.21056], Tmin=(764.26,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 46, + label = "C(Cl)2CCl3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 Cl u0 p3 c0 {4,S} +6 Cl u0 p3 c0 {4,S} +7 Cl u0 p3 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.85077,0.0598949,-9.29124e-05,7.39932e-08,-2.38138e-11,-19933.5,15.1977], Tmin=(298,'K'), Tmax=(707.27,'K')), + NASAPolynomial(coeffs=[8.11588,0.0301177,-2.97602e-05,1.44664e-08,-2.77279e-12,-20678.3,-8.37986], Tmin=(707.27,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 47, + label = "C(Cl)3CCl3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 Cl u0 p3 c0 {5,S} +7 Cl u0 p3 c0 {5,S} +8 Cl u0 p3 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78054,0.071356,-0.000125594,1.0832e-07,-3.69183e-11,-20392.1,9.58175], Tmin=(298,'K'), Tmax=(685.6,'K')), + NASAPolynomial(coeffs=[11.2472,0.0277925,-3.02809e-05,1.56386e-08,-3.12193e-12,-21415.9,-23.6222], Tmin=(685.6,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 48, + label = "C(Cl)dCCl", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.08652,0.0231642,-1.10394e-05,-8.49205e-09,7.71988e-12,-1876.98,16.5926], Tmin=(298,'K'), Tmax=(709.74,'K')), + NASAPolynomial(coeffs=[1.57335,0.0295454,-3.18996e-05,1.80286e-08,-4.06163e-12,-1892.01,18.2734], Tmin=(709.74,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 49, + label = "C(Cl)dCCl2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 Cl u0 p3 c0 {1,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 Cl u0 p3 c0 {3,S} +5 Cl u0 p3 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.59814,0.035411,-4.84632e-05,3.49474e-08,-1.03615e-11,-2959.34,15.6098], Tmin=(298,'K'), Tmax=(744.83,'K')), + NASAPolynomial(coeffs=[5.26964,0.0210647,-1.95727e-05,9.08979e-09,-1.68287e-12,-3357.32,3.50827], Tmin=(744.83,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 50, + label = "C(Cl)2dCCl2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 C u0 p0 c0 {1,D} {5,S} {6,S} +5 Cl u0 p3 c0 {4,S} +6 Cl u0 p3 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.20208,0.0376916,-5.66531e-05,4.31468e-08,-1.33163e-11,-3964.19,7.98669], Tmin=(298,'K'), Tmax=(725.26,'K')), + NASAPolynomial(coeffs=[7.35262,0.0203154,-2.07151e-05,1.01121e-08,-1.92906e-12,-4421.19,-6.20082], Tmin=(725.26,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + From 1f0915a9b0d3737300e9ca45e99e12d2fff6df54 Mon Sep 17 00:00:00 2001 From: Zachary Buras Date: Wed, 7 Mar 2018 19:22:26 -0500 Subject: [PATCH 02/37] Added GAV's and longDistanceInteractions_noncyclic for chlorinated hydrocarbons taken from 1998 Chen and Bozzelli paper. Also created a dummy chlorine atom group. --- input/thermo/groups/group.py | 384 +++++++++++++++ .../longDistanceInteraction_noncyclic.py | 449 ++++++++++++++++++ 2 files changed, 833 insertions(+) diff --git a/input/thermo/groups/group.py b/input/thermo/groups/group.py index 34eae4788c..02d630bb9a 100644 --- a/input/thermo/groups/group.py +++ b/input/thermo/groups/group.py @@ -46576,6 +46576,375 @@ """, ) +entry( + index = 2071, + label = "Cb-Cl", + group = +""" +1 * Cb u0 {2,S} +2 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.4,8.4,9.2,9.7,10.2,10.4,10.4],'cal/(mol*K)'), + H298 = (-3.8,'kcal/mol'), + S298 = (18.9,'cal/(mol*K)'), + ), + shortDesc = u"""Cb-Cl BENSON""", + longDesc = +u""" +Thermochemical Kinetics 2nd Ed., by Sidney Benson +""", +) + +entry( + index = 2072, + label = "Cds-CdClH", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 Cl1s u0 {1,S} +4 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.9, 9.2, 10.3, 11.2, 12.3, 13.1, 14.25],'cal/(mol*K)'), + H298 = (-1.2,'kcal/mol'), + S298 = (35.4,'cal/(mol*K)'), + ), + shortDesc = u"""CD/Cl/H CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2073, + label = "Cds-CdClCl", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.97,12.42,13.33,13.92,14.63,15.01,15.44],'cal/(mol*K)'), + H298 = (-5.76,'kcal/mol'), + S298 = (40.77,'cal/(mol*K)'), + ), + shortDesc = u"""CD/Cl2 CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2074, + label = "Cs-ClClHH", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.2, 14.3, 16.0, 17.4, 19.4, 20.8, 22.9],'cal/(mol*K)'), + H298 = (-22.8,'kcal/mol'), + S298 = (65.8,'cal/(mol*K)'), + ), + shortDesc = u"""CH2Cl2 BENSON""", + longDesc = +u""" +Thermochemical Kinetics 2nd Ed., by Sidney Benson +""", +) + +entry( + index = 2075, + label = "Cs-ClClClH", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([15.7, 17.9, 19.4, 20.5, 21.9, 22.9, 24.2],'cal/(mol*K)'), + H298 = (-24.6,'kcal/mol'), + S298 = (72.9,'cal/(mol*K)'), + ), + shortDesc = u"""CHCl3 BENSON""", + longDesc = +u""" +Thermochemical Kinetics 2nd Ed., by Sidney Benson +""", +) + +entry( + index = 2076, + label = "Cs-ClClClCl", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([19.9,21.8,23.0,23.8,24.6,25.0,25.5],'cal/(mol*K)'), + H298 = (-22.9,'kcal/mol'), + S298 = (79.1,'cal/(mol*K)'), + ), + shortDesc = u"""CCl4 BENSON""", + longDesc = +u""" +Thermochemical Kinetics 2nd Ed., by Sidney Benson +""", +) + +entry( + index = 2077, + label = "Cs-CClHH", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} +3 Cl1s u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.74,10.54,12.08,13.31,15.15,16.47,18.46],'cal/(mol*K)'), + H298 = (-16.8,'kcal/mol'), + S298 = (38.17,'cal/(mol*K)'), + ), + shortDesc = u"""C/C/Cl/H2 CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2078, + label = "Cs-CClClH", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.99,13.98,15.53,16.62,18.09,18.8,19.43],'cal/(mol*K)'), + H298 = (-21.04,'kcal/mol'), + S298 = (44.91,'cal/(mol*K)'), + ), + shortDesc = u"""C/C/Cl2/H CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2079, + label = "Cs-CClClCl", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([15.83,17.86,19.25,20.1,21.06,21.21,21.42],'cal/(mol*K)'), + H298 = (-23.84,'kcal/mol'), + S298 = (50.69,'cal/(mol*K)'), + ), + shortDesc = u"""C/C/Cl3 CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2080, + label = "Cs-CCClH", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} +3 C u0 {1,S} +4 Cl1s u0 {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.47,10.2,11.68,12.76,14.29,15.38,16.21],'cal/(mol*K)'), + H298 = (-14.47,'kcal/mol'), + S298 = (17.33,'cal/(mol*K)'), + ), + shortDesc = u"""C/C2/Cl/H CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2081, + label = "Cs-CCCCl", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} +3 C u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.09,10.15,11.69,12.65,13.47,13.53,13.32],'cal/(mol*K)'), + H298 = (-14.03,'kcal/mol'), + S298 = (-6.45,'cal/(mol*K)'), + ), + shortDesc = u"""C/C3/Cl CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2082, + label = "Cl1s", + group = +""" +1 * Cl1s u0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.0,0.0,0.0,0.0,0.0,0.0,0.0],'cal/(mol*K)'), + H298 = (0.0,'kcal/mol'), + S298 = (0.0,'cal/(mol*K)'), + ), + shortDesc = u"""Dummy Chlorine group""", + longDesc = +u""" +Dummy group for singly-bonded chlorine. Benson groups for chloroalkanes already account for Cl in the Carbon-centered groups. +""", +) + +entry( + index = 2083, + label = "Cds-CdClC", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cl1s u0 {1,S} +4 C u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.0,8.4,8.5,9.0,9.2,9.4,9.57],'cal/(mol*K)'), + H298 = (-2.1,'kcal/mol'), + S298 = (15.0,'cal/(mol*K)'), + ), + shortDesc = u"""CD/C/Cl CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2084, + label = "Cds-CdClCd", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cl1s u0 {1,S} +4 Cd u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.23,8.86,9.66,10.26,10.96,11.28,11.52],'cal/(mol*K)'), + H298 = (-13.76,'kcal/mol'), + S298 = (14.47,'cal/(mol*K)'), + ), + shortDesc = u"""CD/CD/Cl CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2085, + label = "Cs-CCClCl", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} +3 C u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.12,14.88,15.95,16.48,16.96,17.02,16.82],'cal/(mol*K)'), + H298 = (-22.0,'kcal/mol'), + S298 = (23.06,'cal/(mol*K)'), + ), + shortDesc = u"""C/C2/Cl2 CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + tree( """ L1: R @@ -46618,6 +46987,7 @@ L6: Cb-(CtN3t) L5: Cb-Cb L5: Cb-C=S + L4: Cb-Cl L3: Ct L4: Ct-CtN3s L4: Ct-N3tN3s @@ -47162,6 +47532,10 @@ L4: CS-OsH L4: CS-CsOs L4: CS-OsOs + L4: Cds-CdClH + L4: Cds-CdClCl + L4: Cds-CdClC + L5: Cds-CdClCd L3: Cs L4: Cs-NHHH L5: Cs-N3sHHH @@ -48486,6 +48860,15 @@ L5: Cs-CtSsHH L5: Cs-CbSsHH L5: Cs-C=SSsHH + L4: Cs-ClClHH + L4: Cs-ClClClH + L4: Cs-ClClClCl + L4: Cs-CClHH + L4: Cs-CClClH + L4: Cs-CClClCl + L4: Cs-CCClH + L4: Cs-CCClCl + L4: Cs-CCCCl L2: O L3: Oa(S) L3: O2d @@ -48740,6 +49123,7 @@ L4: N5dc-OdOsOs L4: N5dc-OdOsN3s L3: N5ddc + L2: Cl1s """ ) diff --git a/input/thermo/groups/longDistanceInteraction_noncyclic.py b/input/thermo/groups/longDistanceInteraction_noncyclic.py index 9223a819b2..deedb89976 100644 --- a/input/thermo/groups/longDistanceInteraction_noncyclic.py +++ b/input/thermo/groups/longDistanceInteraction_noncyclic.py @@ -26,6 +26,13 @@ It should be claimed in the 'longDesc' if a entry was halved. Sep-30-2016 PZ + +Non-Next Nearest Neighbor (NNI) interaction terms for chlorine added (intCl). Values come from: +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 + +March-16-2018 """ entry( @@ -1119,9 +1126,451 @@ """, ) +entry( + index = 0, + label = "intCl", + group = +""" +1 *1 [Cs,Cd] u0 {2,[S,D]} {3,S} +2 *2 [Cs,Cd] u0 {1,[S,D]} +3 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)3-Cs(Cl)3", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cs u0 {1,S} {4,S} {6,S} {8,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +7 Cl1s u0 {1,S} +8 Cl1s u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.53,0.22,-0.075,-0.22,-0.365,-0.085,0.235],'cal/(mol*K)'), + H298 = (6.81,'kcal/mol'), + S298 = (-0.435,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl6 from 1998 Chen and Bozzelli""", + longDesc = +u""" +Divided by 2 to avoid overcounting +""", +) + +entry( + index = 0, + label = "Cs(Cl)3-Cs(Cl)2", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cs u0 {1,S} {4,S} {6,S} {8,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +7 Cl1s u0 {1,S} +8 [C,H,N,O,S] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.45,0.02,-0.31,-0.44,-0.53,0.02,0.18],'cal/(mol*K)'), + H298 = (10.88,'kcal/mol'), + S298 = (-2.47,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl5 from 1998 Chen and Bozzelli""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)2-Cs(Cl)2", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cs u0 {1,S} {4,S} {6,S} {8,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +7 [C,H,N,O,S] u0 {1,S} +8 [C,H,N,O,S] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.025,-0.055,-0.13,-0.12,-0.05,0.215,0.365],'cal/(mol*K)'), + H298 = (2.55,'kcal/mol'), + S298 = (-1.075,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl4 from 1998 Chen and Bozzelli""", + longDesc = +u""" +Divided by 2 to avoid overcounting +""", +) + +entry( + index = 0, + label = "Cs(Cl)3-C(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 [Cs,Cd] u0 {1,S} {4,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +7 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.0,0.0,0.0,0.0,0.0,0.0,0.0],'cal/(mol*K)'), + H298 = (0.0,'kcal/mol'), + S298 = (0.0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)3-Cs(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cs u0 {1,S} {4,S} {6,S} {8,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 [C,H,N,O,S] u0 {2,S} +7 Cl1s u0 {1,S} +8 [C,H,N,O,S] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.05,-0.11,-0.26,-0.24,-0.1,0.43,0.73],'cal/(mol*K)'), + H298 = (5.1,'kcal/mol'), + S298 = (-2.15,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl4 from 1998 Chen and Bozzelli""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)3-Cds(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cd u0 {1,S} {4,S} {6,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 [C,N,O,S] u0 {2,D} +7 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.05,-0.11,-0.26,-0.24,-0.1,0.43,0.73],'cal/(mol*K)'), + H298 = (5.1,'kcal/mol'), + S298 = (-2.15,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl4 from 1998 Chen and Bozzelli""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)2-C(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 [Cs,Cd] u0 {1,S} {4,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +7 [C,H,N,O,S] u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.0,0.0,0.0,0.0,0.0,0.0,0.0],'cal/(mol*K)'), + H298 = (0.0,'kcal/mol'), + S298 = (0.0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)2-Cs(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cs u0 {1,S} {4,S} {6,S} {8,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 [C,H,N,O,S] u0 {2,S} +7 [C,H,N,O,S] u0 {1,S} +8 [C,H,N,O,S] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.58,0.33,0.04,-0.12,-0.24,-0.24,0.2],'cal/(mol*K)'), + H298 = (3.85,'kcal/mol'), + S298 = (-1.86,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl3 from 1998 Chen and Bozzelli""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)2-Cds(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cd u0 {1,S} {4,S} {6,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 [C,N,O,S] u0 {2,D} +7 [C,H,N,O,S] u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.58,0.33,0.04,-0.12,-0.24,-0.24,0.2],'cal/(mol*K)'), + H298 = (3.85,'kcal/mol'), + S298 = (-1.86,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl3 from 1998 Chen and Bozzelli""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "C(Cl)-C(Cl)", + group = +""" +1 *1 [Cs,Cd] u0 {2,S} {3,S} +2 *2 [Cs,Cd] u0 {1,S} {4,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.0,0.0,0.0,0.0,0.0,0.0,0.0],'cal/(mol*K)'), + H298 = (0.0,'kcal/mol'), + S298 = (0.0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)-Cs(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cs u0 {1,S} {4,S} {6,S} {8,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 [C,H,N,O,S] u0 {1,S} +6 [C,H,N,O,S] u0 {2,S} +7 [C,H,N,O,S] u0 {1,S} +8 [C,H,N,O,S] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.375,0.23,0.115,0.04,-0.025,-0.025,0.01],'cal/(mol*K)'), + H298 = (1.27,'kcal/mol'), + S298 = (-0.645,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl2 from 1998 Chen and Bozzelli""", + longDesc = +u""" +Divided by two to avoid overcounting +""", +) + +entry( + index = 0, + label = "Cs(Cl)-Cds(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cd u0 {1,S} {4,S} {6,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 [C,H,N,O,S] u0 {1,S} +6 [C,N,O,S] u0 {2,D} +7 [C,H,N,O,S] u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.375,0.23,0.115,0.04,-0.025,-0.025,0.01],'cal/(mol*K)'), + H298 = (1.27,'kcal/mol'), + S298 = (-0.645,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl2 from 1998 Chen and Bozzelli""", + longDesc = +u""" +Divided by two to avoid overcounting +""", +) + +entry( + index = 0, + label = "Cds(Cl)-Cds(Cl)", + group = +""" +1 *1 Cd u0 {2,S} {3,S} {5,D} +2 *2 Cd u0 {1,S} {4,S} {6,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 [C,N,O,S] u0 {1,D} +6 [C,N,O,S] u0 {2,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.375,0.23,0.115,0.04,-0.025,-0.025,0.01],'cal/(mol*K)'), + H298 = (1.27,'kcal/mol'), + S298 = (-0.645,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl2 from 1998 Chen and Bozzelli""", + longDesc = +u""" +Divided by two to avoid overcounting +""", +) + +entry( + index = 0, + label = "Cds(Cl)2=Cds(Cl)2", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.395,0.13,0.03,0.01,0.01,0.025,0.045],'cal/(mol*K)'), + H298 = (4.185,'kcal/mol'), + S298 = (1.34,'cal/(mol*K)'), + ), + shortDesc = u"""INT/CD/Cl4 from 1998 Chen and Bozzelli""", + longDesc = +u""" +Divided by two to avoid overcounting +""", +) + +entry( + index = 0, + label = "Cds(Cl)2=Cds(Cl)", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 [C,H,O,N,S] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.39,0.18,0.04,-0.06,0.01,0.04,0.1],'cal/(mol*K)'), + H298 = (5.08,'kcal/mol'), + S298 = (1.5,'cal/(mol*K)'), + ), + shortDesc = u"""INT/CD/Cl3 from 1998 Chen and Bozzelli""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cds(Cl)=Cds(Cl)", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 [C,H,O,N,S] u0 {1,S} +6 [C,H,O,N,S] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.08,0.075,0.015,-0.075,-0.01,0.01,0.065],'cal/(mol*K)'), + H298 = (1.55,'kcal/mol'), + S298 = (-0.065,'cal/(mol*K)'), + ), + shortDesc = u"""INT/CD/Cl2 from 1998 Chen and Bozzelli""", + longDesc = +u""" +Divided by two to avoid doublecounting +""", +) + tree( """ L1: R + L2: intCl + L3: Cs(Cl)3-Cs(Cl)3 + L3: Cs(Cl)3-Cs(Cl)2 + L3: Cs(Cl)3-C(Cl) + L4: Cs(Cl)3-Cs(Cl) + L4: Cs(Cl)3-Cds(Cl) + L3: Cs(Cl)2-Cs(Cl)2 + L3: Cs(Cl)2-C(Cl) + L4: Cs(Cl)2-Cs(Cl) + L4: Cs(Cl)2-Cds(Cl) + L3: C(Cl)-C(Cl) + L4: Cs(Cl)-Cs(Cl) + L4: Cs(Cl)-Cds(Cl) + L4: Cds(Cl)-Cds(Cl) + L3: Cds(Cl)=Cds(Cl) + L3: Cds(Cl)2=Cds(Cl) + L3: Cds(Cl)2=Cds(Cl)2 L2: int14_gauche L3: CsCs L4: CsCs-P From 24c9e6c31b582f737f8016c5b775cc9954a48976 Mon Sep 17 00:00:00 2001 From: Zachary Buras Date: Fri, 9 Mar 2018 20:01:08 -0500 Subject: [PATCH 03/37] Added Cl_rad group to H_Abstraction reaction family. --- input/kinetics/families/H_Abstraction/groups.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index 5351aba7d5..f901498e4d 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -7056,6 +7056,16 @@ kinetics = None, ) +entry( + index = 442, + label = "Cl_rad", + group = +""" +1 *3 Cl1s u1 +""", + kinetics = None, +) + tree( """ L1: X_H_or_Xrad_H_Xbirad_H_Xtrirad_H @@ -7584,6 +7594,7 @@ L7: N3d_rad/OneDeCdd_O L3: N5_rad L4: N5dc_rad + L3: Cl_rad """ ) From 2c2d6a34f8baed37d78e37dcd0f44f5dd131705e Mon Sep 17 00:00:00 2001 From: zjburas Date: Fri, 9 Mar 2018 21:42:17 -0800 Subject: [PATCH 04/37] Added 41 training reactions for H_Abstractions by chlorine atom. All rates come from either IUPAC or NIST Kinetics databases. --- .../H_Abstraction/training/dictionary.txt | 1155 +++++++++++++++-- .../H_Abstraction/training/reactions.py | 799 ++++++++++++ 2 files changed, 1815 insertions(+), 139 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index fcb4146cf0..4a3ebfcef1 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -1029,10 +1029,10 @@ C2H4 C2H3 multiplicity 2 -1 *3 C u1 p0 c0 {2,D} {3,S} -2 C u0 p0 c0 {1,D} {4,S} {5,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} C3H5O-3 @@ -1415,36 +1415,36 @@ H2S 3 H u0 p0 c0 {1,S} C4H10 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} C4H10b -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 *2 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} iC4H10 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -1527,13 +1527,13 @@ multiplicity 2 13 H u0 p0 c0 {4,S} C3H4-1 -1 *1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 C u0 p0 c0 {2,D} {6,S} {7,S} +1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} 4 *2 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} C4H6 1 C u0 p0 c0 {2,T} {5,S} @@ -1601,45 +1601,45 @@ multiplicity 2 CH2CH2CH3 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} CH3CHCH3 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} CH3CHCH2CH3 multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} CHCH2 multiplicity 2 @@ -1676,17 +1676,17 @@ multiplicity 2 CH2CCH2CH3 multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *1 C u1 p0 c0 {1,D} {3,S} -3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} CH2CCH multiplicity 2 @@ -1959,18 +1959,18 @@ multiplicity 2 5 H u0 p0 c0 {4,S} C5H12 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} -3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *2 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} @@ -1997,71 +1997,71 @@ multiplicity 2 16 H u0 p0 c0 {5,S} C5H10-1 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {9,S} {10,S} -4 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -6 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 *2 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} C5H10-2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 *2 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} C5H10-3 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} C5H10-4 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {3,D} {9,S} -3 C u0 p0 c0 {2,D} {4,S} {5,S} -4 *1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 *1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {5,S} C5H9-1 @@ -2161,3 +2161,880 @@ multiplicity 2 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} + +Cl +multiplicity 2 +1 *3 Cl u1 p3 c0 + +ClH +1 *1 Cl u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +C3H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C2H4O +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 *2 H u0 p0 c0 {2,S} + +C2H3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} + +CH4O +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3O +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH4O-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} + +CH3O-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H6O +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +C2H5O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C2H6O-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +C2H5O-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C5H10O2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *2 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} + +C5H9O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {2,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,D} +6 O u0 p2 c0 {3,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 O u0 p2 c0 {5,D} + +C5H10O2-2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {5,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} + +C5H9O2-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,D} +6 O u0 p2 c0 {2,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 O u0 p2 c0 {5,D} + +C5H10O2-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} + +C5H9O2-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,D} +6 O u0 p2 c0 {2,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 O u0 p2 c0 {5,D} + +C5H12-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C5H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C3H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C5H10 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C5H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {3,S} {4,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C4H8-8 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H7-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C4H8O2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {4,S} +6 O u0 p2 c0 {2,S} {3,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C4H7O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {3,S} {6,S} {13,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {2,S} {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C6H12O2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 *2 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} + +C6H11O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {7,S} {17,D} +6 *3 C u1 p0 c0 {2,S} {18,S} {19,S} +7 O u0 p2 c0 {3,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +C6H12O2-2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,S} +8 *2 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} + +C6H11O2-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 *3 C u1 p0 c0 {1,S} {3,S} {18,S} +6 C u0 p0 c0 {4,S} {7,S} {19,D} +7 O u0 p2 c0 {2,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 O u0 p2 c0 {6,D} + +C6H12O2-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} + +C6H11O2-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *3 C u1 p0 c0 {1,S} {2,S} {18,S} +6 C u0 p0 c0 {4,S} {7,S} {19,D} +7 O u0 p2 c0 {2,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 O u0 p2 c0 {6,D} + +C6H12O2-4 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *2 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} + +C6H11O2-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *3 C u1 p0 c0 {2,S} {7,S} {19,S} +6 C u0 p0 c0 {4,S} {7,S} {18,D} +7 O u0 p2 c0 {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 O u0 p2 c0 {6,D} +19 H u0 p0 c0 {5,S} + +C2H6O-3 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C2H5O-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *3 C u1 p0 c0 {3,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C6H12 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C6H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *3 C u1 p0 c0 {4,S} {5,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C7H8 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +C7H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {10,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *3 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C7H8-2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *1 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *2 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +C7H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {2,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C7H8-3 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 *1 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 *2 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +C7H7-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {2,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C7H8-4 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 *1 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 *2 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +C7H7-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C4H9-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H9-4 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C3H6-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H5-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C3H4 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C3H3-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C6H6 +1 *1 C u0 p0 c0 {2,B} {6,B} {8,S} +2 C u0 p0 c0 {1,B} {3,B} {9,S} +3 C u0 p0 c0 {2,B} {4,B} {10,S} +4 C u0 p0 c0 {3,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {1,B} {5,B} {7,S} +7 H u0 p0 c0 {6,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *3 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 3a0411e921..1154ac10d8 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -2913,3 +2913,802 @@ doi: 10.1021/acs.jpca.6b12890 """, ) + + +entry( + index = 1233, + label = "Cl + CH4b <=> ClH + CH3_p23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.36534e-19, 'cm^3/(molecule*s)'), + n = 2.6, + Ea = (3201.07, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + CH4 <=> HCl + CH3""", + longDesc = +u""" +Kinetics of Cl atom reactions with methane, ethane, and propane from 292 to 800 K +J. S. Pilgrim, A. McIlroy, and C. A. Taatjes, J. Phys. Chem. A 101, 1873 (1997) +PLP-LIF Measurement from 292-800 K +""", +) + +entry( + index = 1234, + label = "Cl + C2H6 <=> ClH + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.23e-13, 'cm^3/(molecule*s)'), + n = 0.7, + Ea = (-972.793, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C2H6 <=> HCl + C2H5""", + longDesc = +u""" +Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane +Bryukov, M. G., Slagle, I. R., and Knyazev, V. D.: J. Phys. Chem. A., 107, 6565, 2003. +Fit to multiple experimental measurements from 200-1000 K, including PLP experiments of 1997 Pilgrim +""", +) + +entry( + index = 1235, + label = "Cl + C3H8b <=> ClH + C3H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.26e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (748.302, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C3H8 <=> HCl + nC3H7""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-700 K +""", +) + +entry( + index = 1236, + label = "Cl + C3H8 <=> ClH + C3H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.02e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (-623.585, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C3H8 <=> HCl + iC3H7""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-700 K +""", +) + +entry( + index = 1237, + label = "Cl + C4H10 <=> ClH + C4H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.02e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (997.737, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + nC4H10 <=> HCl + C4H9-1""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 290-600 K +""", +) + +entry( + index = 1238, + label = "Cl + C4H10b <=> ClH + C4H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (-457.296, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + nC4H10 <=> HCl + C4H9-2""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 290-600 K +""", +) + +entry( + index = 1239, + label = "Cl + CH2O <=> ClH + HCO_r3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.1e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (282.692, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + HCHO <=> HCl + HCO""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-500 K +""", +) + +entry( + index = 1240, + label = "Cl + C2H4O <=> ClH + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e-11, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Cl + CH3CHO <=> HCl + CH3CO""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 210-340 K +""", +) + +entry( + index = 1241, + label = "Cl + C3H6O-3 <=> ClH + C3H5O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.5e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (4905.54, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + CH3COCH3 <=> HCl + CH3COCH2""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 215-440 K +""", +) + +entry( + index = 1242, + label = "Cl + CH4O <=> ClH + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.1e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (623.585, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + CH3OH <=> HCl + CH2OH""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-500 K +""", +) + +entry( + index = 1243, + label = "Cl + CH4O-2 <=> ClH + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.65431e-19, 'cm^3/(molecule*s)'), + n = 2.5, + Ea = (30470, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + CH3OH <=> HCl + CH3O""", + longDesc = +u""" +Theoretical study of the kinetics of the hydrogen abstraction from methanol. 2. Reaction of methanol with chlorine and bromine atoms +Jodkowski, J.T.; Rayez, M-T.; Rayez, J-C.; Berces, T.; Dobe, S., JPCA, 102, 9230-9243, 1998 +300-1000 K, Theoretical Predictions +""", +) + +entry( + index = 1244, + label = "Cl + C2H6O <=> ClH + C2H5O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.44e-10, 'cm^3/(molecule*s)'), + n = -0.089, + Ea = (-374.151, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C2H5OH <=> HCl + CH3CHOH""", + longDesc = +u""" +Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K +Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. +LP-IR experiments from 295-600 K +""", +) + +entry( + index = 1245, + label = "Cl + C2H6O-2 <=> ClH + C2H5O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.13e-13, 'cm^3/(molecule*s)'), + n = 0.7494, + Ea = (-374.151, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C2H5OH <=> HCl + CH2CH2OH""", + longDesc = +u""" +Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K +Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. +LP-IR experiments from 295-600 K +""", +) + +entry( + index = 1246, + label = "Cl + H2O <=> ClH + OH", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.79e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (72086.5, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + H2O <=> HCl + OH""", + longDesc = +u""" +Evaluated kinetic data for high temperature reactions. Volume 4 Homogeneous gas phase reactions of halogen- and cyanide- containing species +Baulch, D.L.; Duxbury, J.; Grant, S.J.; Montague, D.C., J. Phys. Chem. Ref. Data, 10, 1981. +210-500 K +""", +) + +entry( + index = 1247, + label = "Cl + H2O2 <=> ClH + HO2_r3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.1e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (8148.18, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + H2O2 <=> HCl + HO2""", + longDesc = +u""" +Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III - gas phase reactions of inorganic halogens +Atkinson, R.;Baulch, D.L.;Cox, R.A.;Crowley, J.N.;Hampson, R.F.;Hynes, R.G.;Jenkin, M.E.;Rossi, M.J.;Troe, J., Atmos. Chem. Phys., 7, 981-1191, 2007 +260-430 K +""", +) + +entry( + index = 1248, + label = "Cl + H2 <=> ClH + H", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.59e-16, 'cm^3/(molecule*s)'), + n = 1.588, + Ea = (13984.9, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + H2 <=> HCl + H""", + longDesc = +u""" +Thermal rate constants for the Cl+H2 and Cl+D2 reactions between 296 and 3000 K +Kumaran, S.S.; Lim, K.P.; Michael, J.V., J. Chem. Phys., 101, 9487 - 9498, 1994 +200-2950 K, from fit to experimental data +""", +) + +entry( + index = 1249, + label = "Cl + C5H10O2 <=> ClH + C5H9O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.24e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (2500.16, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-1""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +212-423 K, experimental measurement +""", +) + +entry( + index = 1250, + label = "Cl + C5H10O2-2 <=> ClH + C5H9O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.32e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (1249.67, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-2""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +212-423 K, experimental measurement +""", +) + +entry( + index = 1251, + label = "Cl + C5H10O2-3 <=> ClH + C5H9O2-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.05e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (1249.67, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-3""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +212-423 K, experimental measurement +""", +) + +entry( + index = 1252, + label = "Cl + C5H12-2 <=> ClH + C5H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.79e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (3849.6, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + neoC5H12 <=> HCl + neoC5H11""", + longDesc = +u""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 1253, + label = "Cl + C3H4-1 <=> ClH + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.40759e-16, 'cm^3/(molecule*s)'), + n = 2, + Ea = (4400.02, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + aC3H4 <=> HCl + C3H3""", + longDesc = +u""" +Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K +Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 +292-850 K, experimental measurement +""", +) + +entry( + index = 1254, + label = "Cl + C5H10 <=> ClH + C5H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.87e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (2419.51, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + cC5H10 <=> HCl + cC5H9""", + longDesc = +u""" +The study of chlorine atom reactions in the gas phase +Pritchard, H.O.; Pyke, J.B.; Trotman-Dickenson, A.F., JACS, 77, 1955 +298-484 K, experimental measurement +""", +) + +entry( + index = 1255, + label = "Cl + C4H8-8 <=> ClH + C4H7-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.25e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (3449.67, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + cC4H8 <=> HCl + cC4H7""", + longDesc = +u""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 1256, + label = "Cl + C4H8O2 <=> ClH + C4H7O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.27e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (300.152, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + Dioxane14 <=> HCl + Dioxanyl14""", + longDesc = +u""" +Experimental and Theoretical Investigation of the Kinetics of the Reaction of Atomic Chlorine with 1,4-Dioxane +Giri, B.R.; Roscoe, J.M.; Gonzalez-Garcia, N.; Olzmann, M.; Lo, J.MH.; Marriott, R.A., JPCA, 115, 2011, 5105-5111 +292-360 K, theoretical prediction matched to experiment +""", +) + +entry( + index = 1257, + label = "Cl + C6H12O2 <=> ClH + C6H11O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.32e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (2930.02, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-1""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 1258, + label = "Cl + C6H12O2-2 <=> ClH + C6H11O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.32e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (1249.67, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-2""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 1259, + label = "Cl + C6H12O2-3 <=> ClH + C6H11O2-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.62e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (2089.43, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-3""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 1260, + label = "Cl + C6H12O2-4 <=> ClH + C6H11O2-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.66e-12, 'cm^3/(molecule*s)'), + n = 0, + Ea = (3759.8, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-4""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 1261, + label = "Cl + C2H6O-3 <=> ClH + C2H5O-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.76e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Cl + CH3OCH3 <=> HCl + CH3OCH2""", + longDesc = +u""" +Rate constants for the reaction of atomic chlorine with methanol and dimethyl ether from 200 to 500 K +Michael, J.V.; Nava, D.F.; Payne, W.A.; Stief, L.J., J. Chem. Phys., 70, 1979 +200-500 K, experimental measurement +""", +) + +entry( + index = 1262, + label = "Cl + C3H6 <=> ClH + C3H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.9e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (748.302, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C3H6 <=> HCl + aC3H5""", + longDesc = +u""" +Infrared absorption probing of the Cl + C3H6 reaction: rate coefficients for HCl production between 290 and 800 K +Pilgrim, J.S.; Taatjes, C.A., JPCA, 101, 5776-5782, 1997 +293-800 K, experimental measurement +""", +) + +entry( + index = 1263, + label = "Cl + C6H12 <=> ClH + C6H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Cl + cC6H12 <=> HCl + cC6H11""", + longDesc = +u""" +Kinetic and mechanistic studies of the reactions of cyclopentylperoxy and cyclohexylperoxy radicals with HO2 +Rowley, D.M.; Lesclaux, R.; Lightfoot, P.D.; Noziere, B.; Wallingotn, T.J.; Hurley, M.D., JPC, 96, 1992, 4889-4894 +248-364 K, experimental measurement +""", +) + +entry( + index = 1264, + label = "Cl + C7H8 <=> ClH + C7H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.59e-12, 'cm^3/(molecule*s)'), + n = 1.073, + Ea = (6406.3, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C6H5CH3 <=> HCl + C6H5CH2""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K, agrees well with 298 K experiments +""", +) + +entry( + index = 1265, + label = "Cl + C7H8-2 <=> ClH + C7H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.88e-45, 'cm^3/(molecule*s)'), + n = 10.876, + Ea = (-22746.7, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C6H5CH3 <=> HCl + o-C6H4CH3""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K +""", +) + +entry( + index = 1266, + label = "Cl + C7H8-3 <=> ClH + C7H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.98e-43, 'cm^3/(molecule*s)'), + n = 10.407, + Ea = (-20733.8, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C6H5CH3 <=> HCl + m-C6H4CH3""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K +""", +) + +entry( + index = 1267, + label = "Cl + C7H8-4 <=> ClH + C7H7-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.75e-27, 'cm^3/(molecule*s)'), + n = 5.626, + Ea = (-1163.19, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C6H5CH3 <=> HCl + p-C6H4CH3""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K +""", +) + +entry( + index = 1268, + label = "Cl + iC4H10 <=> ClH + C4H9-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.94e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (3429.72, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + iC4H10 <=> HCl + iC4H9""", + longDesc = +u""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 1269, + label = "Cl + iC4H10b <=> ClH + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.82e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (79.8189, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + iC4H10 <=> HCl + tC4H9""", + longDesc = +u""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 1270, + label = "Cl + C3H6-4 <=> ClH + C3H5-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.97e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (17289.9, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + cC3H6 <=> HCl + cC3H5""", + longDesc = +u""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 1271, + label = "Cl + C3H4 <=> ClH + C3H3-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.41e-17, 'cm^3/(molecule*s)'), + n = 2, + Ea = (4159.73, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + pC3H4 <=> HCl + C3H3""", + longDesc = +u""" +Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K +Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 +292-850 K, experimental measurement +""", +) + +entry( + index = 1272, + label = "Cl + C2H4 <=> ClH + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.19e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (28269.2, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + Ethene <=> HCl + C2H3""", + longDesc = +u""" +Infrared absorption probing of the Cl + Ethene reaction: direct measurement of Arrhenius parameters for hydrogen abstraction +Pilgrim, J.S.; Taatjes, C.A., J. Phys. Chem. A, 101, 1997, 4172-4177 +500-800 K, experimental measurement +""", +) + +entry( + index = 1273, + label = "Cl + C6H6 <=> ClH + C6H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.1e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (31600, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C6H6 <=> HCl + C6H5""", + longDesc = +u""" +Studies of the kinetics and thermochemistry of the forward and reverse reaction Cl+C6H6=HCl+C6H5 +Alecu, I.M.; Gao, Y.D.; Hsieh, P.C.; Sand, J.P.; Ors, A.; McLeod, A.; Marshall, P., JPCA, 111, 3970-3976, 2007 +296-922 K, experimental measurement +""", +) + From de5b7fd3450d33c665cc9d7b76fc1ab984b82eb3 Mon Sep 17 00:00:00 2001 From: Zachary Buras Date: Tue, 13 Mar 2018 14:42:58 -0400 Subject: [PATCH 05/37] Added HCl group to H_abstraction reaction family. --- input/kinetics/families/H_Abstraction/groups.py | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index f901498e4d..4191c3fc67 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -7066,6 +7066,18 @@ kinetics = None, ) +entry( + index = 443, + label = "HCl", + group = +""" +1 *1 Cl1s u0 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + + tree( """ L1: X_H_or_Xrad_H_Xbirad_H_Xtrirad_H @@ -7339,6 +7351,7 @@ L3: N5_H L4: N5dc_H L5: N5dc/H/NonDeOO + L3: HCl L1: Y_rad_birad_trirad_quadrad L2: Y_1centerquadrad L3: C_quintet From 2316a088eb89cb087b715298fcf48eba064e76dd Mon Sep 17 00:00:00 2001 From: Zachary Buras Date: Tue, 13 Mar 2018 15:15:14 -0400 Subject: [PATCH 06/37] Changed ClH to HCl in H_abstraction training reactions. --- .../H_Abstraction/training/dictionary.txt | 2 +- .../H_Abstraction/training/reactions.py | 82 +++++++++---------- 2 files changed, 42 insertions(+), 42 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index 4a3ebfcef1..b7f061b0a0 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -2166,7 +2166,7 @@ Cl multiplicity 2 1 *3 Cl u1 p3 c0 -ClH +HCl 1 *1 Cl u0 p3 c0 {2,S} 2 *2 H u0 p0 c0 {1,S} diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 1154ac10d8..a3aa39b9fe 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -2917,7 +2917,7 @@ entry( index = 1233, - label = "Cl + CH4b <=> ClH + CH3_p23", + label = "Cl + CH4b <=> HCl + CH3_p23", degeneracy = 1.0, kinetics = Arrhenius( A = (1.36534e-19, 'cm^3/(molecule*s)'), @@ -2937,7 +2937,7 @@ entry( index = 1234, - label = "Cl + C2H6 <=> ClH + C2H5", + label = "Cl + C2H6 <=> HCl + C2H5", degeneracy = 1.0, kinetics = Arrhenius( A = (7.23e-13, 'cm^3/(molecule*s)'), @@ -2957,7 +2957,7 @@ entry( index = 1235, - label = "Cl + C3H8b <=> ClH + C3H7-2", + label = "Cl + C3H8b <=> HCl + C3H7-2", degeneracy = 1.0, kinetics = Arrhenius( A = (8.26e-11, 'cm^3/(molecule*s)'), @@ -2976,7 +2976,7 @@ entry( index = 1236, - label = "Cl + C3H8 <=> ClH + C3H7", + label = "Cl + C3H8 <=> HCl + C3H7", degeneracy = 1.0, kinetics = Arrhenius( A = (6.02e-11, 'cm^3/(molecule*s)'), @@ -2995,7 +2995,7 @@ entry( index = 1237, - label = "Cl + C4H10 <=> ClH + C4H9", + label = "Cl + C4H10 <=> HCl + C4H9", degeneracy = 1.0, kinetics = Arrhenius( A = (9.02e-11, 'cm^3/(molecule*s)'), @@ -3014,7 +3014,7 @@ entry( index = 1238, - label = "Cl + C4H10b <=> ClH + C4H9-2", + label = "Cl + C4H10b <=> HCl + C4H9-2", degeneracy = 1.0, kinetics = Arrhenius( A = (1.21e-10, 'cm^3/(molecule*s)'), @@ -3033,7 +3033,7 @@ entry( index = 1239, - label = "Cl + CH2O <=> ClH + HCO_r3", + label = "Cl + CH2O <=> HCl + HCO_r3", degeneracy = 1.0, kinetics = Arrhenius( A = (8.1e-11, 'cm^3/(molecule*s)'), @@ -3052,7 +3052,7 @@ entry( index = 1240, - label = "Cl + C2H4O <=> ClH + C2H3O", + label = "Cl + C2H4O <=> HCl + C2H3O", degeneracy = 1.0, kinetics = Arrhenius(A=(8e-11, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), rank = 3, @@ -3066,7 +3066,7 @@ entry( index = 1241, - label = "Cl + C3H6O-3 <=> ClH + C3H5O-3", + label = "Cl + C3H6O-3 <=> HCl + C3H5O-3", degeneracy = 1.0, kinetics = Arrhenius( A = (1.5e-11, 'cm^3/(molecule*s)'), @@ -3085,7 +3085,7 @@ entry( index = 1242, - label = "Cl + CH4O <=> ClH + CH3O", + label = "Cl + CH4O <=> HCl + CH3O", degeneracy = 1.0, kinetics = Arrhenius( A = (7.1e-11, 'cm^3/(molecule*s)'), @@ -3104,7 +3104,7 @@ entry( index = 1243, - label = "Cl + CH4O-2 <=> ClH + CH3O-2", + label = "Cl + CH4O-2 <=> HCl + CH3O-2", degeneracy = 1.0, kinetics = Arrhenius( A = (9.65431e-19, 'cm^3/(molecule*s)'), @@ -3124,7 +3124,7 @@ entry( index = 1244, - label = "Cl + C2H6O <=> ClH + C2H5O", + label = "Cl + C2H6O <=> HCl + C2H5O", degeneracy = 1.0, kinetics = Arrhenius( A = (1.44e-10, 'cm^3/(molecule*s)'), @@ -3144,7 +3144,7 @@ entry( index = 1245, - label = "Cl + C2H6O-2 <=> ClH + C2H5O-2", + label = "Cl + C2H6O-2 <=> HCl + C2H5O-2", degeneracy = 1.0, kinetics = Arrhenius( A = (1.13e-13, 'cm^3/(molecule*s)'), @@ -3164,7 +3164,7 @@ entry( index = 1246, - label = "Cl + H2O <=> ClH + OH", + label = "Cl + H2O <=> HCl + OH", degeneracy = 1.0, kinetics = Arrhenius( A = (2.79e-11, 'cm^3/(molecule*s)'), @@ -3184,7 +3184,7 @@ entry( index = 1247, - label = "Cl + H2O2 <=> ClH + HO2_r3", + label = "Cl + H2O2 <=> HCl + HO2_r3", degeneracy = 1.0, kinetics = Arrhenius( A = (1.1e-11, 'cm^3/(molecule*s)'), @@ -3204,7 +3204,7 @@ entry( index = 1248, - label = "Cl + H2 <=> ClH + H", + label = "Cl + H2 <=> HCl + H", degeneracy = 1.0, kinetics = Arrhenius( A = (4.59e-16, 'cm^3/(molecule*s)'), @@ -3224,7 +3224,7 @@ entry( index = 1249, - label = "Cl + C5H10O2 <=> ClH + C5H9O2", + label = "Cl + C5H10O2 <=> HCl + C5H9O2", degeneracy = 1.0, kinetics = Arrhenius( A = (1.24e-11, 'cm^3/(molecule*s)'), @@ -3244,7 +3244,7 @@ entry( index = 1250, - label = "Cl + C5H10O2-2 <=> ClH + C5H9O2-2", + label = "Cl + C5H10O2-2 <=> HCl + C5H9O2-2", degeneracy = 1.0, kinetics = Arrhenius( A = (3.32e-10, 'cm^3/(molecule*s)'), @@ -3264,7 +3264,7 @@ entry( index = 1251, - label = "Cl + C5H10O2-3 <=> ClH + C5H9O2-3", + label = "Cl + C5H10O2-3 <=> HCl + C5H9O2-3", degeneracy = 1.0, kinetics = Arrhenius( A = (1.05e-11, 'cm^3/(molecule*s)'), @@ -3284,7 +3284,7 @@ entry( index = 1252, - label = "Cl + C5H12-2 <=> ClH + C5H11", + label = "Cl + C5H12-2 <=> HCl + C5H11", degeneracy = 1.0, kinetics = Arrhenius( A = (2.79e-10, 'cm^3/(molecule*s)'), @@ -3304,7 +3304,7 @@ entry( index = 1253, - label = "Cl + C3H4-1 <=> ClH + C3H3", + label = "Cl + C3H4-1 <=> HCl + C3H3", degeneracy = 1.0, kinetics = Arrhenius( A = (1.40759e-16, 'cm^3/(molecule*s)'), @@ -3324,7 +3324,7 @@ entry( index = 1254, - label = "Cl + C5H10 <=> ClH + C5H9", + label = "Cl + C5H10 <=> HCl + C5H9", degeneracy = 1.0, kinetics = Arrhenius( A = (4.87e-10, 'cm^3/(molecule*s)'), @@ -3344,7 +3344,7 @@ entry( index = 1255, - label = "Cl + C4H8-8 <=> ClH + C4H7-6", + label = "Cl + C4H8-8 <=> HCl + C4H7-6", degeneracy = 1.0, kinetics = Arrhenius( A = (4.25e-10, 'cm^3/(molecule*s)'), @@ -3364,7 +3364,7 @@ entry( index = 1256, - label = "Cl + C4H8O2 <=> ClH + C4H7O2", + label = "Cl + C4H8O2 <=> HCl + C4H7O2", degeneracy = 1.0, kinetics = Arrhenius( A = (2.27e-10, 'cm^3/(molecule*s)'), @@ -3384,7 +3384,7 @@ entry( index = 1257, - label = "Cl + C6H12O2 <=> ClH + C6H11O2", + label = "Cl + C6H12O2 <=> HCl + C6H11O2", degeneracy = 1.0, kinetics = Arrhenius( A = (1.32e-11, 'cm^3/(molecule*s)'), @@ -3404,7 +3404,7 @@ entry( index = 1258, - label = "Cl + C6H12O2-2 <=> ClH + C6H11O2-2", + label = "Cl + C6H12O2-2 <=> HCl + C6H11O2-2", degeneracy = 1.0, kinetics = Arrhenius( A = (3.32e-11, 'cm^3/(molecule*s)'), @@ -3424,7 +3424,7 @@ entry( index = 1259, - label = "Cl + C6H12O2-3 <=> ClH + C6H11O2-3", + label = "Cl + C6H12O2-3 <=> HCl + C6H11O2-3", degeneracy = 1.0, kinetics = Arrhenius( A = (2.62e-11, 'cm^3/(molecule*s)'), @@ -3444,7 +3444,7 @@ entry( index = 1260, - label = "Cl + C6H12O2-4 <=> ClH + C6H11O2-4", + label = "Cl + C6H12O2-4 <=> HCl + C6H11O2-4", degeneracy = 1.0, kinetics = Arrhenius( A = (1.66e-12, 'cm^3/(molecule*s)'), @@ -3464,7 +3464,7 @@ entry( index = 1261, - label = "Cl + C2H6O-3 <=> ClH + C2H5O-3", + label = "Cl + C2H6O-3 <=> HCl + C2H5O-3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.76e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), rank = 3, @@ -3479,7 +3479,7 @@ entry( index = 1262, - label = "Cl + C3H6 <=> ClH + C3H5", + label = "Cl + C3H6 <=> HCl + C3H5", degeneracy = 1.0, kinetics = Arrhenius( A = (4.9e-11, 'cm^3/(molecule*s)'), @@ -3499,7 +3499,7 @@ entry( index = 1263, - label = "Cl + C6H12 <=> ClH + C6H11", + label = "Cl + C6H12 <=> HCl + C6H11", degeneracy = 1.0, kinetics = Arrhenius(A=(2.41e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), rank = 3, @@ -3514,7 +3514,7 @@ entry( index = 1264, - label = "Cl + C7H8 <=> ClH + C7H7", + label = "Cl + C7H8 <=> HCl + C7H7", degeneracy = 1.0, kinetics = Arrhenius( A = (1.59e-12, 'cm^3/(molecule*s)'), @@ -3534,7 +3534,7 @@ entry( index = 1265, - label = "Cl + C7H8-2 <=> ClH + C7H7-2", + label = "Cl + C7H8-2 <=> HCl + C7H7-2", degeneracy = 1.0, kinetics = Arrhenius( A = (6.88e-45, 'cm^3/(molecule*s)'), @@ -3554,7 +3554,7 @@ entry( index = 1266, - label = "Cl + C7H8-3 <=> ClH + C7H7-3", + label = "Cl + C7H8-3 <=> HCl + C7H7-3", degeneracy = 1.0, kinetics = Arrhenius( A = (4.98e-43, 'cm^3/(molecule*s)'), @@ -3574,7 +3574,7 @@ entry( index = 1267, - label = "Cl + C7H8-4 <=> ClH + C7H7-4", + label = "Cl + C7H8-4 <=> HCl + C7H7-4", degeneracy = 1.0, kinetics = Arrhenius( A = (1.75e-27, 'cm^3/(molecule*s)'), @@ -3594,7 +3594,7 @@ entry( index = 1268, - label = "Cl + iC4H10 <=> ClH + C4H9-3", + label = "Cl + iC4H10 <=> HCl + C4H9-3", degeneracy = 1.0, kinetics = Arrhenius( A = (1.94e-10, 'cm^3/(molecule*s)'), @@ -3614,7 +3614,7 @@ entry( index = 1269, - label = "Cl + iC4H10b <=> ClH + C4H9-4", + label = "Cl + iC4H10b <=> HCl + C4H9-4", degeneracy = 1.0, kinetics = Arrhenius( A = (2.82e-11, 'cm^3/(molecule*s)'), @@ -3634,7 +3634,7 @@ entry( index = 1270, - label = "Cl + C3H6-4 <=> ClH + C3H5-3", + label = "Cl + C3H6-4 <=> HCl + C3H5-3", degeneracy = 1.0, kinetics = Arrhenius( A = (8.97e-11, 'cm^3/(molecule*s)'), @@ -3654,7 +3654,7 @@ entry( index = 1271, - label = "Cl + C3H4 <=> ClH + C3H3-2", + label = "Cl + C3H4 <=> HCl + C3H3-2", degeneracy = 1.0, kinetics = Arrhenius( A = (1.41e-17, 'cm^3/(molecule*s)'), @@ -3674,7 +3674,7 @@ entry( index = 1272, - label = "Cl + C2H4 <=> ClH + C2H3", + label = "Cl + C2H4 <=> HCl + C2H3", degeneracy = 1.0, kinetics = Arrhenius( A = (6.19e-11, 'cm^3/(molecule*s)'), @@ -3694,7 +3694,7 @@ entry( index = 1273, - label = "Cl + C6H6 <=> ClH + C6H5", + label = "Cl + C6H6 <=> HCl + C6H5", degeneracy = 1.0, kinetics = Arrhenius( A = (6.1e-11, 'cm^3/(molecule*s)'), From 07a4ade82b0fc7beb6667463b926760e7f60bfb5 Mon Sep 17 00:00:00 2001 From: Zachary Buras Date: Tue, 13 Mar 2018 15:20:55 -0400 Subject: [PATCH 07/37] Redefined training reaction ranks appropriately for Cl H-abstraction. --- .../H_Abstraction/training/reactions.py | 66 +++++++++---------- 1 file changed, 33 insertions(+), 33 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index a3aa39b9fe..d6059f9aa0 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -2925,7 +2925,7 @@ Ea = (3201.07, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + CH4 <=> HCl + CH3""", longDesc = u""" @@ -2945,7 +2945,7 @@ Ea = (-972.793, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + C2H6 <=> HCl + C2H5""", longDesc = u""" @@ -2965,7 +2965,7 @@ Ea = (748.302, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + C3H8 <=> HCl + nC3H7""", longDesc = u""" @@ -2984,7 +2984,7 @@ Ea = (-623.585, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + C3H8 <=> HCl + iC3H7""", longDesc = u""" @@ -3003,7 +3003,7 @@ Ea = (997.737, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + nC4H10 <=> HCl + C4H9-1""", longDesc = u""" @@ -3022,7 +3022,7 @@ Ea = (-457.296, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + nC4H10 <=> HCl + C4H9-2""", longDesc = u""" @@ -3041,7 +3041,7 @@ Ea = (282.692, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + HCHO <=> HCl + HCO""", longDesc = u""" @@ -3055,7 +3055,7 @@ label = "Cl + C2H4O <=> HCl + C2H3O", degeneracy = 1.0, kinetics = Arrhenius(A=(8e-11, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), - rank = 3, + rank = 1, shortDesc = u"""Cl + CH3CHO <=> HCl + CH3CO""", longDesc = u""" @@ -3074,7 +3074,7 @@ Ea = (4905.54, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + CH3COCH3 <=> HCl + CH3COCH2""", longDesc = u""" @@ -3093,7 +3093,7 @@ Ea = (623.585, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + CH3OH <=> HCl + CH2OH""", longDesc = u""" @@ -3132,7 +3132,7 @@ Ea = (-374.151, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + C2H5OH <=> HCl + CH3CHOH""", longDesc = u""" @@ -3152,7 +3152,7 @@ Ea = (-374.151, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + C2H5OH <=> HCl + CH2CH2OH""", longDesc = u""" @@ -3192,7 +3192,7 @@ Ea = (8148.18, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + H2O2 <=> HCl + HO2""", longDesc = u""" @@ -3212,7 +3212,7 @@ Ea = (13984.9, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + H2 <=> HCl + H""", longDesc = u""" @@ -3232,7 +3232,7 @@ Ea = (2500.16, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-1""", longDesc = u""" @@ -3252,7 +3252,7 @@ Ea = (1249.67, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-2""", longDesc = u""" @@ -3292,7 +3292,7 @@ Ea = (3849.6, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + neoC5H12 <=> HCl + neoC5H11""", longDesc = u""" @@ -3312,7 +3312,7 @@ Ea = (4400.02, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + aC3H4 <=> HCl + C3H3""", longDesc = u""" @@ -3332,7 +3332,7 @@ Ea = (2419.51, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + cC5H10 <=> HCl + cC5H9""", longDesc = u""" @@ -3352,7 +3352,7 @@ Ea = (3449.67, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + cC4H8 <=> HCl + cC4H7""", longDesc = u""" @@ -3392,7 +3392,7 @@ Ea = (2930.02, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-1""", longDesc = u""" @@ -3412,7 +3412,7 @@ Ea = (1249.67, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-2""", longDesc = u""" @@ -3432,7 +3432,7 @@ Ea = (2089.43, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-3""", longDesc = u""" @@ -3452,7 +3452,7 @@ Ea = (3759.8, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-4""", longDesc = u""" @@ -3467,7 +3467,7 @@ label = "Cl + C2H6O-3 <=> HCl + C2H5O-3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.76e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), - rank = 3, + rank = 1, shortDesc = u"""Cl + CH3OCH3 <=> HCl + CH3OCH2""", longDesc = u""" @@ -3487,7 +3487,7 @@ Ea = (748.302, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + C3H6 <=> HCl + aC3H5""", longDesc = u""" @@ -3502,7 +3502,7 @@ label = "Cl + C6H12 <=> HCl + C6H11", degeneracy = 1.0, kinetics = Arrhenius(A=(2.41e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), - rank = 3, + rank = 1, shortDesc = u"""Cl + cC6H12 <=> HCl + cC6H11""", longDesc = u""" @@ -3602,7 +3602,7 @@ Ea = (3429.72, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + iC4H10 <=> HCl + iC4H9""", longDesc = u""" @@ -3622,7 +3622,7 @@ Ea = (79.8189, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + iC4H10 <=> HCl + tC4H9""", longDesc = u""" @@ -3642,7 +3642,7 @@ Ea = (17289.9, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + cC3H6 <=> HCl + cC3H5""", longDesc = u""" @@ -3662,7 +3662,7 @@ Ea = (4159.73, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + pC3H4 <=> HCl + C3H3""", longDesc = u""" @@ -3682,7 +3682,7 @@ Ea = (28269.2, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + Ethene <=> HCl + C2H3""", longDesc = u""" @@ -3702,7 +3702,7 @@ Ea = (31600, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 1, shortDesc = u"""Cl + C6H6 <=> HCl + C6H5""", longDesc = u""" From e7c34342805c3e3cc44510caf086cbf314c3729d Mon Sep 17 00:00:00 2001 From: Buras Date: Thu, 15 Mar 2018 15:41:20 -0700 Subject: [PATCH 08/37] Corrected degeneracy of Chlorine H-abstraction training reactions. --- .../H_Abstraction/training/reactions.py | 82 +++++++++---------- 1 file changed, 41 insertions(+), 41 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index d6059f9aa0..dfa497ba38 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -2918,7 +2918,7 @@ entry( index = 1233, label = "Cl + CH4b <=> HCl + CH3_p23", - degeneracy = 1.0, + degeneracy = 4, kinetics = Arrhenius( A = (1.36534e-19, 'cm^3/(molecule*s)'), n = 2.6, @@ -2938,7 +2938,7 @@ entry( index = 1234, label = "Cl + C2H6 <=> HCl + C2H5", - degeneracy = 1.0, + degeneracy = 6, kinetics = Arrhenius( A = (7.23e-13, 'cm^3/(molecule*s)'), n = 0.7, @@ -2958,7 +2958,7 @@ entry( index = 1235, label = "Cl + C3H8b <=> HCl + C3H7-2", - degeneracy = 1.0, + degeneracy = 6, kinetics = Arrhenius( A = (8.26e-11, 'cm^3/(molecule*s)'), n = 0, @@ -2977,7 +2977,7 @@ entry( index = 1236, label = "Cl + C3H8 <=> HCl + C3H7", - degeneracy = 1.0, + degeneracy = 2, kinetics = Arrhenius( A = (6.02e-11, 'cm^3/(molecule*s)'), n = 0, @@ -2996,7 +2996,7 @@ entry( index = 1237, label = "Cl + C4H10 <=> HCl + C4H9", - degeneracy = 1.0, + degeneracy = 6, kinetics = Arrhenius( A = (9.02e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3015,7 +3015,7 @@ entry( index = 1238, label = "Cl + C4H10b <=> HCl + C4H9-2", - degeneracy = 1.0, + degeneracy = 4, kinetics = Arrhenius( A = (1.21e-10, 'cm^3/(molecule*s)'), n = 0, @@ -3034,7 +3034,7 @@ entry( index = 1239, label = "Cl + CH2O <=> HCl + HCO_r3", - degeneracy = 1.0, + degeneracy = 2, kinetics = Arrhenius( A = (8.1e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3053,7 +3053,7 @@ entry( index = 1240, label = "Cl + C2H4O <=> HCl + C2H3O", - degeneracy = 1.0, + degeneracy = 1, kinetics = Arrhenius(A=(8e-11, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), rank = 1, shortDesc = u"""Cl + CH3CHO <=> HCl + CH3CO""", @@ -3067,7 +3067,7 @@ entry( index = 1241, label = "Cl + C3H6O-3 <=> HCl + C3H5O-3", - degeneracy = 1.0, + degeneracy = 6, kinetics = Arrhenius( A = (1.5e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3086,7 +3086,7 @@ entry( index = 1242, label = "Cl + CH4O <=> HCl + CH3O", - degeneracy = 1.0, + degeneracy = 3, kinetics = Arrhenius( A = (7.1e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3105,7 +3105,7 @@ entry( index = 1243, label = "Cl + CH4O-2 <=> HCl + CH3O-2", - degeneracy = 1.0, + degeneracy = 1, kinetics = Arrhenius( A = (9.65431e-19, 'cm^3/(molecule*s)'), n = 2.5, @@ -3125,7 +3125,7 @@ entry( index = 1244, label = "Cl + C2H6O <=> HCl + C2H5O", - degeneracy = 1.0, + degeneracy = 2, kinetics = Arrhenius( A = (1.44e-10, 'cm^3/(molecule*s)'), n = -0.089, @@ -3145,7 +3145,7 @@ entry( index = 1245, label = "Cl + C2H6O-2 <=> HCl + C2H5O-2", - degeneracy = 1.0, + degeneracy = 3, kinetics = Arrhenius( A = (1.13e-13, 'cm^3/(molecule*s)'), n = 0.7494, @@ -3165,7 +3165,7 @@ entry( index = 1246, label = "Cl + H2O <=> HCl + OH", - degeneracy = 1.0, + degeneracy = 2, kinetics = Arrhenius( A = (2.79e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3185,7 +3185,7 @@ entry( index = 1247, label = "Cl + H2O2 <=> HCl + HO2_r3", - degeneracy = 1.0, + degeneracy = 2, kinetics = Arrhenius( A = (1.1e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3205,7 +3205,7 @@ entry( index = 1248, label = "Cl + H2 <=> HCl + H", - degeneracy = 1.0, + degeneracy = 2, kinetics = Arrhenius( A = (4.59e-16, 'cm^3/(molecule*s)'), n = 1.588, @@ -3225,7 +3225,7 @@ entry( index = 1249, label = "Cl + C5H10O2 <=> HCl + C5H9O2", - degeneracy = 1.0, + degeneracy = 3, kinetics = Arrhenius( A = (1.24e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3245,7 +3245,7 @@ entry( index = 1250, label = "Cl + C5H10O2-2 <=> HCl + C5H9O2-2", - degeneracy = 1.0, + degeneracy = 2, kinetics = Arrhenius( A = (3.32e-10, 'cm^3/(molecule*s)'), n = 0, @@ -3265,7 +3265,7 @@ entry( index = 1251, label = "Cl + C5H10O2-3 <=> HCl + C5H9O2-3", - degeneracy = 1.0, + degeneracy = 2, kinetics = Arrhenius( A = (1.05e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3285,7 +3285,7 @@ entry( index = 1252, label = "Cl + C5H12-2 <=> HCl + C5H11", - degeneracy = 1.0, + degeneracy = 12, kinetics = Arrhenius( A = (2.79e-10, 'cm^3/(molecule*s)'), n = 0, @@ -3305,7 +3305,7 @@ entry( index = 1253, label = "Cl + C3H4-1 <=> HCl + C3H3", - degeneracy = 1.0, + degeneracy = 4, kinetics = Arrhenius( A = (1.40759e-16, 'cm^3/(molecule*s)'), n = 2, @@ -3325,7 +3325,7 @@ entry( index = 1254, label = "Cl + C5H10 <=> HCl + C5H9", - degeneracy = 1.0, + degeneracy = 10, kinetics = Arrhenius( A = (4.87e-10, 'cm^3/(molecule*s)'), n = 0, @@ -3345,7 +3345,7 @@ entry( index = 1255, label = "Cl + C4H8-8 <=> HCl + C4H7-6", - degeneracy = 1.0, + degeneracy = 8, kinetics = Arrhenius( A = (4.25e-10, 'cm^3/(molecule*s)'), n = 0, @@ -3365,7 +3365,7 @@ entry( index = 1256, label = "Cl + C4H8O2 <=> HCl + C4H7O2", - degeneracy = 1.0, + degeneracy = 8, kinetics = Arrhenius( A = (2.27e-10, 'cm^3/(molecule*s)'), n = 0, @@ -3385,7 +3385,7 @@ entry( index = 1257, label = "Cl + C6H12O2 <=> HCl + C6H11O2", - degeneracy = 1.0, + degeneracy = 3, kinetics = Arrhenius( A = (1.32e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3405,7 +3405,7 @@ entry( index = 1258, label = "Cl + C6H12O2-2 <=> HCl + C6H11O2-2", - degeneracy = 1.0, + degeneracy = 2, kinetics = Arrhenius( A = (3.32e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3425,7 +3425,7 @@ entry( index = 1259, label = "Cl + C6H12O2-3 <=> HCl + C6H11O2-3", - degeneracy = 1.0, + degeneracy = 2, kinetics = Arrhenius( A = (2.62e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3445,7 +3445,7 @@ entry( index = 1260, label = "Cl + C6H12O2-4 <=> HCl + C6H11O2-4", - degeneracy = 1.0, + degeneracy = 2, kinetics = Arrhenius( A = (1.66e-12, 'cm^3/(molecule*s)'), n = 0, @@ -3465,7 +3465,7 @@ entry( index = 1261, label = "Cl + C2H6O-3 <=> HCl + C2H5O-3", - degeneracy = 1.0, + degeneracy = 6, kinetics = Arrhenius(A=(1.76e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), rank = 1, shortDesc = u"""Cl + CH3OCH3 <=> HCl + CH3OCH2""", @@ -3480,7 +3480,7 @@ entry( index = 1262, label = "Cl + C3H6 <=> HCl + C3H5", - degeneracy = 1.0, + degeneracy = 3, kinetics = Arrhenius( A = (4.9e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3500,7 +3500,7 @@ entry( index = 1263, label = "Cl + C6H12 <=> HCl + C6H11", - degeneracy = 1.0, + degeneracy = 12, kinetics = Arrhenius(A=(2.41e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), rank = 1, shortDesc = u"""Cl + cC6H12 <=> HCl + cC6H11""", @@ -3515,7 +3515,7 @@ entry( index = 1264, label = "Cl + C7H8 <=> HCl + C7H7", - degeneracy = 1.0, + degeneracy = 3, kinetics = Arrhenius( A = (1.59e-12, 'cm^3/(molecule*s)'), n = 1.073, @@ -3535,7 +3535,7 @@ entry( index = 1265, label = "Cl + C7H8-2 <=> HCl + C7H7-2", - degeneracy = 1.0, + degeneracy = 2, kinetics = Arrhenius( A = (6.88e-45, 'cm^3/(molecule*s)'), n = 10.876, @@ -3555,7 +3555,7 @@ entry( index = 1266, label = "Cl + C7H8-3 <=> HCl + C7H7-3", - degeneracy = 1.0, + degeneracy = 2, kinetics = Arrhenius( A = (4.98e-43, 'cm^3/(molecule*s)'), n = 10.407, @@ -3575,7 +3575,7 @@ entry( index = 1267, label = "Cl + C7H8-4 <=> HCl + C7H7-4", - degeneracy = 1.0, + degeneracy = 1, kinetics = Arrhenius( A = (1.75e-27, 'cm^3/(molecule*s)'), n = 5.626, @@ -3595,7 +3595,7 @@ entry( index = 1268, label = "Cl + iC4H10 <=> HCl + C4H9-3", - degeneracy = 1.0, + degeneracy = 9, kinetics = Arrhenius( A = (1.94e-10, 'cm^3/(molecule*s)'), n = 0, @@ -3615,7 +3615,7 @@ entry( index = 1269, label = "Cl + iC4H10b <=> HCl + C4H9-4", - degeneracy = 1.0, + degeneracy = 1, kinetics = Arrhenius( A = (2.82e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3635,7 +3635,7 @@ entry( index = 1270, label = "Cl + C3H6-4 <=> HCl + C3H5-3", - degeneracy = 1.0, + degeneracy = 6, kinetics = Arrhenius( A = (8.97e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3655,7 +3655,7 @@ entry( index = 1271, label = "Cl + C3H4 <=> HCl + C3H3-2", - degeneracy = 1.0, + degeneracy = 3, kinetics = Arrhenius( A = (1.41e-17, 'cm^3/(molecule*s)'), n = 2, @@ -3675,7 +3675,7 @@ entry( index = 1272, label = "Cl + C2H4 <=> HCl + C2H3", - degeneracy = 1.0, + degeneracy = 4, kinetics = Arrhenius( A = (6.19e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3695,7 +3695,7 @@ entry( index = 1273, label = "Cl + C6H6 <=> HCl + C6H5", - degeneracy = 1.0, + degeneracy = 6, kinetics = Arrhenius( A = (6.1e-11, 'cm^3/(molecule*s)'), n = 0, From 0b486f665f8a1ecf740c74f4d1a19f13a27fba86 Mon Sep 17 00:00:00 2001 From: Buras Date: Thu, 15 Mar 2018 17:54:59 -0700 Subject: [PATCH 09/37] Added training reactions for H-abstraction from benzylic site of ethyl- and isopropyl-benzene by chlorine. Kinetics taken from adjusted Cl+Toluene rate. --- .../H_Abstraction/training/dictionary.txt | 83 +++++++++++++++++++ .../H_Abstraction/training/reactions.py | 42 ++++++++++ 2 files changed, 125 insertions(+) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index b7f061b0a0..157055b253 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -3038,3 +3038,86 @@ multiplicity 2 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} +C8H10 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {16,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {16,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 C u0 p0 c0 {1,S} {10,S} {17,S} {18,S} +17 H u0 p0 c0 {16,S} +18 H u0 p0 c0 {16,S} + +C8H9 +1 *3 C u1 p0 c0 {2,S} {8,S} {15,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {10,S} +4 C u0 p0 c0 {2,B} {7,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {15,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +16 H u0 p0 c0 {15,S} +17 H u0 p0 c0 {15,S} + +C9H12 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {17,S} +6 C u0 p0 c0 {5,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {19,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {4,B} {8,B} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *2 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +C9H11 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {4,B} {8,B} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index dfa497ba38..2d9f7fa6e0 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -3712,3 +3712,45 @@ """, ) +entry( + index = 1274, + label = "Cl + C8H10 <=> HCl + C8H9", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.06e-12, 'cm^3/(molecule*s)'), + n = 1.073, + Ea = (6406.3, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C6H5CH2CH3 <=> HCl + C6H5CHCH3""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K, agrees well with 298 K experiments +A-factor multiplied by 2/3 to account for different degeneracy of ethylbenzene vs. toluene +""", +) + +entry( + index = 1275, + label = "Cl + C9H12 <=> HCl + C9H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.3e-13, 'cm^3/(molecule*s)'), + n = 1.073, + Ea = (6406.3, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C6H5CH(CH3)CH3 <=> HCl + C6H5C(CH3)CH3""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K, agrees well with 298 K experiments +A-factor multiplied by 1/3 to account for different degeneracy of isopropylbenzene vs. toluene +""", +) + From e449a170248586bc11e2162c31ef33dbb78a3f4b Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 19 Mar 2018 23:25:47 -0700 Subject: [PATCH 10/37] Removed whitespaces introduced by recent chlorine-related commits. --- .../H_Abstraction/training/reactions.py | 120 +++++++++--------- input/thermo/groups/group.py | 2 +- .../longDistanceInteraction_noncyclic.py | 14 +- .../libraries/Chlorinated_Hydrocarbons.py | 12 +- 4 files changed, 74 insertions(+), 74 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 2d9f7fa6e0..b3ff8659e6 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -2929,8 +2929,8 @@ shortDesc = u"""Cl + CH4 <=> HCl + CH3""", longDesc = u""" -Kinetics of Cl atom reactions with methane, ethane, and propane from 292 to 800 K -J. S. Pilgrim, A. McIlroy, and C. A. Taatjes, J. Phys. Chem. A 101, 1873 (1997) +Kinetics of Cl atom reactions with methane, ethane, and propane from 292 to 800 K +J. S. Pilgrim, A. McIlroy, and C. A. Taatjes, J. Phys. Chem. A 101, 1873 (1997) PLP-LIF Measurement from 292-800 K """, ) @@ -2949,8 +2949,8 @@ shortDesc = u"""Cl + C2H6 <=> HCl + C2H5""", longDesc = u""" -Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane -Bryukov, M. G., Slagle, I. R., and Knyazev, V. D.: J. Phys. Chem. A., 107, 6565, 2003. +Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane +Bryukov, M. G., Slagle, I. R., and Knyazev, V. D.: J. Phys. Chem. A., 107, 6565, 2003. Fit to multiple experimental measurements from 200-1000 K, including PLP experiments of 1997 Pilgrim """, ) @@ -2969,7 +2969,7 @@ shortDesc = u"""Cl + C3H8 <=> HCl + nC3H7""", longDesc = u""" -IUPAC recommendation: http://iupac.pole-ether.fr +IUPAC recommendation: http://iupac.pole-ether.fr from 200-700 K """, ) @@ -2988,7 +2988,7 @@ shortDesc = u"""Cl + C3H8 <=> HCl + iC3H7""", longDesc = u""" -IUPAC recommendation: http://iupac.pole-ether.fr +IUPAC recommendation: http://iupac.pole-ether.fr from 200-700 K """, ) @@ -3007,7 +3007,7 @@ shortDesc = u"""Cl + nC4H10 <=> HCl + C4H9-1""", longDesc = u""" -IUPAC recommendation: http://iupac.pole-ether.fr +IUPAC recommendation: http://iupac.pole-ether.fr from 290-600 K """, ) @@ -3046,7 +3046,7 @@ longDesc = u""" IUPAC recommendation: http://iupac.pole-ether.fr -from 200-500 K +from 200-500 K """, ) @@ -3079,7 +3079,7 @@ longDesc = u""" IUPAC recommendation: http://iupac.pole-ether.fr -from 215-440 K +from 215-440 K """, ) @@ -3116,8 +3116,8 @@ shortDesc = u"""Cl + CH3OH <=> HCl + CH3O""", longDesc = u""" -Theoretical study of the kinetics of the hydrogen abstraction from methanol. 2. Reaction of methanol with chlorine and bromine atoms -Jodkowski, J.T.; Rayez, M-T.; Rayez, J-C.; Berces, T.; Dobe, S., JPCA, 102, 9230-9243, 1998 +Theoretical study of the kinetics of the hydrogen abstraction from methanol. 2. Reaction of methanol with chlorine and bromine atoms +Jodkowski, J.T.; Rayez, M-T.; Rayez, J-C.; Berces, T.; Dobe, S., JPCA, 102, 9230-9243, 1998 300-1000 K, Theoretical Predictions """, ) @@ -3136,8 +3136,8 @@ shortDesc = u"""Cl + C2H5OH <=> HCl + CH3CHOH""", longDesc = u""" -Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K -Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. +Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K +Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. LP-IR experiments from 295-600 K """, ) @@ -3156,8 +3156,8 @@ shortDesc = u"""Cl + C2H5OH <=> HCl + CH2CH2OH""", longDesc = u""" -Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K -Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. +Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K +Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. LP-IR experiments from 295-600 K """, ) @@ -3176,8 +3176,8 @@ shortDesc = u"""Cl + H2O <=> HCl + OH""", longDesc = u""" -Evaluated kinetic data for high temperature reactions. Volume 4 Homogeneous gas phase reactions of halogen- and cyanide- containing species -Baulch, D.L.; Duxbury, J.; Grant, S.J.; Montague, D.C., J. Phys. Chem. Ref. Data, 10, 1981. +Evaluated kinetic data for high temperature reactions. Volume 4 Homogeneous gas phase reactions of halogen- and cyanide- containing species +Baulch, D.L.; Duxbury, J.; Grant, S.J.; Montague, D.C., J. Phys. Chem. Ref. Data, 10, 1981. 210-500 K """, ) @@ -3196,8 +3196,8 @@ shortDesc = u"""Cl + H2O2 <=> HCl + HO2""", longDesc = u""" -Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III - gas phase reactions of inorganic halogens -Atkinson, R.;Baulch, D.L.;Cox, R.A.;Crowley, J.N.;Hampson, R.F.;Hynes, R.G.;Jenkin, M.E.;Rossi, M.J.;Troe, J., Atmos. Chem. Phys., 7, 981-1191, 2007 +Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III - gas phase reactions of inorganic halogens +Atkinson, R.;Baulch, D.L.;Cox, R.A.;Crowley, J.N.;Hampson, R.F.;Hynes, R.G.;Jenkin, M.E.;Rossi, M.J.;Troe, J., Atmos. Chem. Phys., 7, 981-1191, 2007 260-430 K """, ) @@ -3216,9 +3216,9 @@ shortDesc = u"""Cl + H2 <=> HCl + H""", longDesc = u""" -Thermal rate constants for the Cl+H2 and Cl+D2 reactions between 296 and 3000 K -Kumaran, S.S.; Lim, K.P.; Michael, J.V., J. Chem. Phys., 101, 9487 - 9498, 1994 -200-2950 K, from fit to experimental data +Thermal rate constants for the Cl+H2 and Cl+D2 reactions between 296 and 3000 K +Kumaran, S.S.; Lim, K.P.; Michael, J.V., J. Chem. Phys., 101, 9487 - 9498, 1994 +200-2950 K, from fit to experimental data """, ) @@ -3236,8 +3236,8 @@ shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-1""", longDesc = u""" -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 212-423 K, experimental measurement """, ) @@ -3256,8 +3256,8 @@ shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-2""", longDesc = u""" -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 212-423 K, experimental measurement """, ) @@ -3276,8 +3276,8 @@ shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-3""", longDesc = u""" -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 212-423 K, experimental measurement """, ) @@ -3296,8 +3296,8 @@ shortDesc = u"""Cl + neoC5H12 <=> HCl + neoC5H11""", longDesc = u""" -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 193-593 K, experimental measurement """, ) @@ -3316,8 +3316,8 @@ shortDesc = u"""Cl + aC3H4 <=> HCl + C3H3""", longDesc = u""" -Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K -Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 +Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K +Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 292-850 K, experimental measurement """, ) @@ -3336,8 +3336,8 @@ shortDesc = u"""Cl + cC5H10 <=> HCl + cC5H9""", longDesc = u""" -The study of chlorine atom reactions in the gas phase -Pritchard, H.O.; Pyke, J.B.; Trotman-Dickenson, A.F., JACS, 77, 1955 +The study of chlorine atom reactions in the gas phase +Pritchard, H.O.; Pyke, J.B.; Trotman-Dickenson, A.F., JACS, 77, 1955 298-484 K, experimental measurement """, ) @@ -3356,8 +3356,8 @@ shortDesc = u"""Cl + cC4H8 <=> HCl + cC4H7""", longDesc = u""" -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 193-593 K, experimental measurement """, ) @@ -3376,8 +3376,8 @@ shortDesc = u"""Cl + Dioxane14 <=> HCl + Dioxanyl14""", longDesc = u""" -Experimental and Theoretical Investigation of the Kinetics of the Reaction of Atomic Chlorine with 1,4-Dioxane -Giri, B.R.; Roscoe, J.M.; Gonzalez-Garcia, N.; Olzmann, M.; Lo, J.MH.; Marriott, R.A., JPCA, 115, 2011, 5105-5111 +Experimental and Theoretical Investigation of the Kinetics of the Reaction of Atomic Chlorine with 1,4-Dioxane +Giri, B.R.; Roscoe, J.M.; Gonzalez-Garcia, N.; Olzmann, M.; Lo, J.MH.; Marriott, R.A., JPCA, 115, 2011, 5105-5111 292-360 K, theoretical prediction matched to experiment """, ) @@ -3471,8 +3471,8 @@ shortDesc = u"""Cl + CH3OCH3 <=> HCl + CH3OCH2""", longDesc = u""" -Rate constants for the reaction of atomic chlorine with methanol and dimethyl ether from 200 to 500 K -Michael, J.V.; Nava, D.F.; Payne, W.A.; Stief, L.J., J. Chem. Phys., 70, 1979 +Rate constants for the reaction of atomic chlorine with methanol and dimethyl ether from 200 to 500 K +Michael, J.V.; Nava, D.F.; Payne, W.A.; Stief, L.J., J. Chem. Phys., 70, 1979 200-500 K, experimental measurement """, ) @@ -3491,8 +3491,8 @@ shortDesc = u"""Cl + C3H6 <=> HCl + aC3H5""", longDesc = u""" -Infrared absorption probing of the Cl + C3H6 reaction: rate coefficients for HCl production between 290 and 800 K -Pilgrim, J.S.; Taatjes, C.A., JPCA, 101, 5776-5782, 1997 +Infrared absorption probing of the Cl + C3H6 reaction: rate coefficients for HCl production between 290 and 800 K +Pilgrim, J.S.; Taatjes, C.A., JPCA, 101, 5776-5782, 1997 293-800 K, experimental measurement """, ) @@ -3506,8 +3506,8 @@ shortDesc = u"""Cl + cC6H12 <=> HCl + cC6H11""", longDesc = u""" -Kinetic and mechanistic studies of the reactions of cyclopentylperoxy and cyclohexylperoxy radicals with HO2 -Rowley, D.M.; Lesclaux, R.; Lightfoot, P.D.; Noziere, B.; Wallingotn, T.J.; Hurley, M.D., JPC, 96, 1992, 4889-4894 +Kinetic and mechanistic studies of the reactions of cyclopentylperoxy and cyclohexylperoxy radicals with HO2 +Rowley, D.M.; Lesclaux, R.; Lightfoot, P.D.; Noziere, B.; Wallingotn, T.J.; Hurley, M.D., JPC, 96, 1992, 4889-4894 248-364 K, experimental measurement """, ) @@ -3526,8 +3526,8 @@ shortDesc = u"""Cl + C6H5CH3 <=> HCl + C6H5CH2""", longDesc = u""" -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 Theoretical predictions from 298-1000 K, agrees well with 298 K experiments """, ) @@ -3546,8 +3546,8 @@ shortDesc = u"""Cl + C6H5CH3 <=> HCl + o-C6H4CH3""", longDesc = u""" -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 Theoretical predictions from 298-1000 K """, ) @@ -3566,8 +3566,8 @@ shortDesc = u"""Cl + C6H5CH3 <=> HCl + m-C6H4CH3""", longDesc = u""" -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 Theoretical predictions from 298-1000 K """, ) @@ -3606,9 +3606,9 @@ shortDesc = u"""Cl + iC4H10 <=> HCl + iC4H9""", longDesc = u""" -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 -193-593 K, experimental measurement +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement """, ) @@ -3628,7 +3628,7 @@ u""" Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 -193-593 K, experimental measurement +193-593 K, experimental measurement """, ) @@ -3666,8 +3666,8 @@ shortDesc = u"""Cl + pC3H4 <=> HCl + C3H3""", longDesc = u""" -Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K -Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 +Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K +Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 292-850 K, experimental measurement """, ) @@ -3686,8 +3686,8 @@ shortDesc = u"""Cl + Ethene <=> HCl + C2H3""", longDesc = u""" -Infrared absorption probing of the Cl + Ethene reaction: direct measurement of Arrhenius parameters for hydrogen abstraction -Pilgrim, J.S.; Taatjes, C.A., J. Phys. Chem. A, 101, 1997, 4172-4177 +Infrared absorption probing of the Cl + Ethene reaction: direct measurement of Arrhenius parameters for hydrogen abstraction +Pilgrim, J.S.; Taatjes, C.A., J. Phys. Chem. A, 101, 1997, 4172-4177 500-800 K, experimental measurement """, ) @@ -3706,8 +3706,8 @@ shortDesc = u"""Cl + C6H6 <=> HCl + C6H5""", longDesc = u""" -Studies of the kinetics and thermochemistry of the forward and reverse reaction Cl+C6H6=HCl+C6H5 -Alecu, I.M.; Gao, Y.D.; Hsieh, P.C.; Sand, J.P.; Ors, A.; McLeod, A.; Marshall, P., JPCA, 111, 3970-3976, 2007 +Studies of the kinetics and thermochemistry of the forward and reverse reaction Cl+C6H6=HCl+C6H5 +Alecu, I.M.; Gao, Y.D.; Hsieh, P.C.; Sand, J.P.; Ors, A.; McLeod, A.; Marshall, P., JPCA, 111, 3970-3976, 2007 296-922 K, experimental measurement """, ) diff --git a/input/thermo/groups/group.py b/input/thermo/groups/group.py index 02d630bb9a..49541aa87c 100644 --- a/input/thermo/groups/group.py +++ b/input/thermo/groups/group.py @@ -46854,7 +46854,7 @@ label = "Cl1s", group = """ -1 * Cl1s u0 +1 * Cl1s u0 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), diff --git a/input/thermo/groups/longDistanceInteraction_noncyclic.py b/input/thermo/groups/longDistanceInteraction_noncyclic.py index deedb89976..f640546539 100644 --- a/input/thermo/groups/longDistanceInteraction_noncyclic.py +++ b/input/thermo/groups/longDistanceInteraction_noncyclic.py @@ -1152,7 +1152,7 @@ label = "Cs(Cl)3-Cs(Cl)3", group = """ -1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} 2 *2 Cs u0 {1,S} {4,S} {6,S} {8,S} 3 Cl1s u0 {1,S} 4 Cl1s u0 {2,S} @@ -1179,7 +1179,7 @@ label = "Cs(Cl)3-Cs(Cl)2", group = """ -1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} 2 *2 Cs u0 {1,S} {4,S} {6,S} {8,S} 3 Cl1s u0 {1,S} 4 Cl1s u0 {2,S} @@ -1232,7 +1232,7 @@ label = "Cs(Cl)3-C(Cl)", group = """ -1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} 2 *2 [Cs,Cd] u0 {1,S} {4,S} 3 Cl1s u0 {1,S} 4 Cl1s u0 {2,S} @@ -1382,7 +1382,7 @@ label = "C(Cl)-C(Cl)", group = """ -1 *1 [Cs,Cd] u0 {2,S} {3,S} +1 *1 [Cs,Cd] u0 {2,S} {3,S} 2 *2 [Cs,Cd] u0 {1,S} {4,S} 3 Cl1s u0 {1,S} 4 Cl1s u0 {2,S} @@ -1482,7 +1482,7 @@ label = "Cds(Cl)2=Cds(Cl)2", group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cl1s u0 {1,S} 4 Cl1s u0 {2,S} @@ -1507,7 +1507,7 @@ label = "Cds(Cl)2=Cds(Cl)", group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cl1s u0 {1,S} 4 Cl1s u0 {2,S} @@ -1531,7 +1531,7 @@ label = "Cds(Cl)=Cds(Cl)", group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cl1s u0 {1,S} 4 Cl1s u0 {2,S} diff --git a/input/thermo/libraries/Chlorinated_Hydrocarbons.py b/input/thermo/libraries/Chlorinated_Hydrocarbons.py index 90f7e68903..c77c8aed0a 100644 --- a/input/thermo/libraries/Chlorinated_Hydrocarbons.py +++ b/input/thermo/libraries/Chlorinated_Hydrocarbons.py @@ -21,7 +21,7 @@ entry( index = 0, label = "Cl", - molecule = + molecule = """ multiplicity 2 1 Cl u1 p3 c0 @@ -35,7 +35,7 @@ Tmax = (1500,'K'), ), shortDesc = u"""1976 Benson""", - longDesc = + longDesc = u""" """, @@ -44,7 +44,7 @@ entry( index = 1, label = "Cl2", - molecule = + molecule = """ 1 Cl u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} @@ -58,7 +58,7 @@ Tmax = (1500,'K'), ), shortDesc = u"""1976 Benson""", - longDesc = + longDesc = u""" """, @@ -67,7 +67,7 @@ entry( index = 2, label = "HCl", - molecule = + molecule = """ 1 Cl u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} @@ -81,7 +81,7 @@ Tmax = (1500,'K'), ), shortDesc = u"""1976 Benson""", - longDesc = + longDesc = u""" """, From 53aea08001aca0deb484ce2efebdb978ba1325c8 Mon Sep 17 00:00:00 2001 From: alongd Date: Sun, 31 Dec 2017 19:27:37 -0500 Subject: [PATCH 11/37] Generalized disprop1 forbidden group in H_Abs --- .../kinetics/families/H_Abstraction/groups.py | 57 +++++++++++++++++-- 1 file changed, 53 insertions(+), 4 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index 4191c3fc67..67ad1c19bc 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -7612,16 +7612,65 @@ ) forbidden( - label = "disprop1", + label = "disprop1_base_case", group = """ -1 *1 R u0 {2,S} {3,S} -2 C u1 {1,S} -3 *2 H u0 {1,S} +1 *1 R u0 {2,S} {3,S} +2 [C,N] u1 {1,S} +3 *2 H u0 {1,S} """, shortDesc = u"""""", longDesc = u""" +Generally, we'd like to forbid `HR[R].` from reacting here (`.` marks a radical), since this is a disprop reaction. +However, the following specific cases must not be forbidden here: `HO2`, `HSS`, `HOS`, `HSO` +(since they form the ground state triplets O2, S2, and SO). +This group forbids `HR[C,N].`, where the radical site isn't O or S +""", +) + +forbidden( + label = "disprop1_OS_rad", + group = +""" +1 *1 [C,N] u0 {2,S} {3,S} +2 [O,S] u1 {1,S} +3 *2 H u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +This group forbids `H[C,N][O,S].`, where the radical site is O or S, but the non-rad site isn't +""", +) + +forbidden( + label = "disprop1_hyperS_H", + group = +""" +1 *1 S u0 p[0,1] {2,S} {3,S} +2 [O,S] u1 {1,S} +3 *2 H u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +This group forbids `H[S p0,1][O,S].`, where hypervalance S is allowed at the H site +""", +) + +forbidden( + label = "disprop1_hyperS_rad", + group = +""" +1 *1 [O,S] u0 {2,S} {3,S} +2 S u1 p[0,1] {1,S} +3 *2 H u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +This group forbids `H[O,S][S p0,1].`, where hypervalance S is allowed at the rad site """, ) From 8869c6f3bf07b865b1d61150c39c7eb23f41421b Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 19 Jan 2018 15:33:59 -0500 Subject: [PATCH 12/37] Removed forbidden structures from 1,4_Linear_birad_Scission We now treat singlet O2 in the Singlet_Val6_to_triplet family so no need to forbid its formation here --- .../1,4_Linear_birad_scission/groups.py | 37 ------------------- 1 file changed, 37 deletions(-) diff --git a/input/kinetics/families/1,4_Linear_birad_scission/groups.py b/input/kinetics/families/1,4_Linear_birad_scission/groups.py index 3560392459..b5eeffa601 100644 --- a/input/kinetics/families/1,4_Linear_birad_scission/groups.py +++ b/input/kinetics/families/1,4_Linear_birad_scission/groups.py @@ -37,40 +37,3 @@ L1: RJJ """ ) - - -forbidden( - label = "N2O2a", - group = -""" -multiplicity [3] -1 *3 O u0 p2 c0 {2,S} {3,S} -2 *2 N u0 p1 c0 {1,S} {4,D} -3 *4 O u1 p2 c0 {1,S} -4 *1 N u1 p1 c0 {2,D} -""", - shortDesc = u"""""", - longDesc = -u""" -N2O2 reacts in this family to form a singlet O2 (O=O) -See RMG-Py issue #1020 -""", -) - -forbidden( - label = "N2O2b", - group = -""" -multiplicity [3] -1 *2 O u0 p2 c0 {2,S} {3,S} -2 *3 N u0 p1 c0 {1,S} {4,D} -3 *1 O u1 p2 c0 {1,S} -4 *4 N u1 p1 c0 {2,D} -""", - shortDesc = u"""""", - longDesc = -u""" -Same as above, inverse atom labeling -""", -) - From 27e33b05a820fbff6211e77412127d3b137c10ad Mon Sep 17 00:00:00 2001 From: alongd Date: Thu, 25 Jan 2018 21:29:24 -0500 Subject: [PATCH 13/37] Minor: fixed library name in Nitrogen_Dean_and_Bozzelli --- .../kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py b/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py index 9952c7f614..e7d2ac83bd 100644 --- a/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py +++ b/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py @@ -1,13 +1,14 @@ #!/usr/bin/env python # encoding: utf-8 -name = "Nitrogen_Dean_and_Bozelli" +name = "Nitrogen_Dean_and_Bozzelli" shortDesc = u"" longDesc = u""" Anthony M. Dean and Joseph W. Bozzelli Combustion Chemistry of Nitrogen in Gas-Phase Combustion Chemistry, 2000, pp 125-341 """ + entry( index = 1, label = "O + N2 <=> N + NO", From c703dce5e1ebfbcc550a918ac19b61622b341346 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 12 Feb 2018 13:46:45 -0500 Subject: [PATCH 14/37] Modifications to SOx kinetic library - Removed S-N interactions (relocated to a different library) - Improved S+S=S2 rate - Set kinetics of SO2+H=SO+OH to [Pilling2002b] instead of [Pilling2006] due to unit problem - Added H2S+OH=H2O+SH from [Truhlar2007] - Deleted incorrect duplicate markings - Various comments added - Added rates on the HSSH surface - Corrected the rate of S2+H=HSS from Sendt2002 (copy-paste error) --- input/kinetics/libraries/SOx/dictionary.txt | 6 + input/kinetics/libraries/SOx/reactions.py | 559 ++++++++++++-------- 2 files changed, 340 insertions(+), 225 deletions(-) diff --git a/input/kinetics/libraries/SOx/dictionary.txt b/input/kinetics/libraries/SOx/dictionary.txt index bc556bbd77..474b7e724b 100644 --- a/input/kinetics/libraries/SOx/dictionary.txt +++ b/input/kinetics/libraries/SOx/dictionary.txt @@ -122,6 +122,12 @@ HSSH 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} +H2SS +1 S u0 p1 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 S u0 p2 c0 {1,D} + SO multiplicity 3 1 S u1 p2 c0 {2,S} diff --git a/input/kinetics/libraries/SOx/reactions.py b/input/kinetics/libraries/SOx/reactions.py index b8b0f4df11..a9f30b32d3 100644 --- a/input/kinetics/libraries/SOx/reactions.py +++ b/input/kinetics/libraries/SOx/reactions.py @@ -14,14 +14,15 @@ * HxSy * CxHySz * C-S -* SOx-NOx * HOSO2 + O2 surface Reference legend: [Baulch1992a] D.L. Baulch, C.J. Cobos, R.A. Cox, C. Esser, P. Frank, Th. Just, J.A. Kerr, M.J. Philling, J. Troe, R.W. Walker, J. Warnatz, "Evaluated Kinetic Data for Combustion Modelling", Journal of Physical and Chemical Reference Data, 1992, 21(3), 411, doi: 10.1063/1.555908 [Calvert1973] F.B. Wampler, K. Otsuka, J.G. Calvert, E.K. Damon, Int. J. Chem. Kin., 1973, 5(4), 669-690, doi: 10.1002/kin.550050417 [Dupre1993] K. Tsuchiya, H. Matsui, M. Oya, G. Dupre, in: R. Burn, L.Z. Dumitrescu (Ed.) Shock Waves @ Marseille II (Proceedings Marseille France), 1993, 71-76, doi: 10.1007/978-3-642-78832-1 +[Garland1998] N.L. Garland, Chem. Phys. Lett., 1998, 290(4-6), 385-390, doi: 10.1016/S0009-2614(98)00553-3 [GlarBozz] (RMG's Sulfur/GlarborgBozzelli library) P. Glarborg, D. Kubel, K. Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28, 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K +[Haynes2013] Chenlai (Ryan) Zhou, Karina Sendt, Brian S. Haynes, Proceedings of the Combustion Institute 2013, 34(1), 625-632, doi: 10.1016/j.proci.2012.05.083 [Lin2003a] C-W. Lu, Y-J. Wu, Y-P. Lee, R.S. Zhu, M.C. Lin, J. Phys. Chem. A, 2003, 107(50), 11020-11029, doi: 10.1021/jp036025c [Lin2004] C-W. Lu, Y-J. Wu, Y-P. Lee, R.S. Zhu, M.C. Lin, J. Chem. Phys., 2004, 121(17), 8271-8278, doi: 10.1063/1.1792611 [Marshall1995] A. Goumri, D. Laakso, J‐D.R. Rocha, C.E. Smith, P. Marshall, J. Chem. Phys., 1995, 102, 161-169, doi: 10.1063/1.469387 @@ -40,24 +41,30 @@ [Matsui1994] M. Oya, H. Shiina, K. Tsuchiya, H. Matsui, Bulletin of the Chemical Society of Japan, 1994, 67(8), 2311-2313, doi: 10.1246/bcsj.67.2311 [Matsui1996a] H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136-2140, doi: 10.1021/jp952472j [Matsui1996b] K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i +[Matsui1997] K. Tsuchiya, K. Kamiya, H. Matsui, Int. J. Chem. Kin., 1997, 29(1), 57-66, doi: 10.1002/(SICI)1097-4601(1997)29:1<57::AID-KIN7>3.0.CO;2-K [Matsui1998] H. Shiina, A. Miyoshi, H. Matsui, J. Phys. Chem. A, 1998, 102(20), 3556-3559, doi: 10.1021/jp980650d [Molina1997] J.T. Jayne, U. Poschl, Y-m. Chen, D. Dai, L.T. Molina, D.R. Worsnop, C.E. Kolb, M.J. Molina, J. Phys. Chem. A, 1997, 101(51), 10000-10011, doi: 10.1021/jp972549z -[Mukarami1979] T. Higashihara, K. Saito, I. Murakami, Bulletin of the Chemical Society of Japan, 1980, 53(1), 15-18, doi: 10.1246/bcsj.53.15 +[Mukarami1980] T. Higashihara, K. Saito, I. Murakami, Bulletin of the Chemical Society of Japan, 1980, 53(1), 15-18, doi: 10.1246/bcsj.53.15 [Palmer1977] H. Freund, H.B. Palmer, Int. J. Chem. Kin., 1977, 9(6), 887-905, doi: 10.1002/kin.550090605 +[Peterson2008] S. Du, J.S. Francisco, B.C. Shepler, K.A. Peterson, J. Chem. Phys., 2008, 128, 204306, doi: 10.1063/1.2919569 [Pilling2002a] M.A. Blitz, K.W. McKee, M.J. Pilling, J. Phys. Chem. A, 2002, 106(36), 8406-8410, doi: 10.1021/jp025508y [Pilling2002b] K.J. Hughes, M.A. Blitz, M.J. Pilling, S.H. Robertson, Proc. Comb. Inst., 2002, 29(2), 2431-2437, doi: 10.1016/S1540-7489(02)80296-6 [Pilling2003] M.A. Blitz, K.J. Hughes, M.J. Pilling, J. Phys. Chem. A, 2003, 107(12), 1971-1978, doi: 10.1021/jp026524y [Pilling2006] M.A. Blitz, K.J. Hughes, M.J. Pilling, S.H. Robertson, J. Phys. Chem. A, 2006, 110(9), 2996-3009, doi: 10.1021/jp054722u +[Rabinowitz2010] S.M. Hwang, J.A. Cooke, K.J. De Witt, M.J. Rabinowitz, Int. J. Chem. Kin., 2010, 42(3), 168-180, doi: 10.1002/kin.20472 [Roth1993] D. Woiki, P. Roth, in: R. Burn, L.Z. Dumitrescu (Ed.) Shock Waves @ Marseille II (Proceedings Marseille France), 1993, 53-58, doi: 10.1007/978-3-642-78832-1_9 [Roth1996a] D. Woiki, P. Roth, Israel Journal of Chemistry, 1996, 36(3), 279-283, doi: 10.1002/ijch.199600039 [Roth1996b] D. Woiki, P. Roth, Symposium (International) on Combustion, 1996, 26(1), 583-588, doi: 10.1016/S0082-0784(96)80263-3 [Sendt2002] K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +[Sendt2007] K. Sendt, B.S. Haynes, Proceedings of the Combustion Institute, 2007, 31(1), 257-265, doi: 10.1016/j.proci.2006.08.067 [Sendt2008] C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2008, 112, 3239-3247, doi: 10.1021/jp710488d -[Sendt2009] C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2009, 113, 2975-2981, doi: 10.1021/jp810105e +[Sendt2009a] C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2009, 113, 2975-2981, doi: 10.1021/jp810105e +[Sendt2009b] C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2009, 113, 8299-8306, doi: 10.1021/jp903185k [Sitha2011] S. Sitha, L.L. Jewell, S.J. Piketh, G. Fourie, Atmospheric Rnvironment, 2011, 45, 745-754, doi: 10.1016/j.atmosenv.2010.09.018 [Somnitz2004] H. Somnitz, Phys. Chem. Chem. Phys., 2004, 6(14), 3844-3851, doi: 10.1039/B317055A [Tezaki2003] N. Isshiki, Y. Murakami, K. Tsuchiya, A. Tezaki, H. Matsui, J. Phys. Chem. A, 2003, 107(14), 2464-2469, doi: 10.1021/jp0200829 [Troe1984] H.J. Plach, J. Troe, Int. J. Chem. Kin., 1984, 16(12), 1531-1542, doi: 10.1002/kin.550161207 +[Truhlar2007] B.A. Ellingson, D.G. Truhlar, JACS 2007, 129(42), 12765-12771, doi: 10.1021/ja072538b """ entry( @@ -65,15 +72,17 @@ label = "S + S <=> S2", degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.98e+14, 'cm^6/(mol^2*s)'), n=0, Ea=(-22455, 'cal/mol'), T0=(1, 'K'), - Tmin=(4500, 'K'), Tmax=(6000, 'K'))), - shortDesc = u"""[Mukarami1979]""", + arrheniusLow = Arrhenius(A=(1.40e+14, 'cm^6/(mol^2*s)'), n=-0.09, Ea=(-331, 'cal/mol'), T0=(1, 'K'), + Tmin=(100, 'K'), Tmax=(6000, 'K'))), + shortDesc = u"""[Mukarami1980],[Peterson2008]""", longDesc = u""" Part of the "SOx" mechanism -Shock tube experimental study, done in Ar. -T range: 4500-6000 K -As reported by [Lin2003a] as k26 +The rate here was determined by combining low and high T experimental data. +Low T data was taken from [Peterson2008] in the 100-500 K range (theoretical - quasiclassical trajectory) +High T data was taken from [Mukarami1980] in the 4500-6000 K (experimental) +The rate by [Mukarami1980] was first reversed using thermo from [Haynes2013] +([Lin2003a] reports [Mukarami1980]'s rate as k26, which is probably problematic for combustion temperatures) """, ) @@ -172,6 +181,11 @@ Arrhenius(A=(2.9e+35, 'cm^3/(mol*s)'), n=-6.0, Ea=(9500, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(6.1e+24, 'cm^3/(mol*s)'), n=-3.0, Ea=(3935, 'cal/mol'), T0=(1, 'K')), ],), + +This reaction appears in the GlarborgH2S library with N2 efficiency = 1. +Pay attention when using along with this SOx library: if GlarborgH2S has priority over SOx, the reaction for N2 as the +third body collider will appear twice: once with N2 efficiency = 1, +and once as a specific collider as in SO2 + O (+N2) <=> SO3 (+N2) """, ) @@ -234,18 +248,21 @@ index = 9, label = "SO2 + H <=> SO + OH", degeneracy = 1, - kinetics = Troe( - arrheniusHigh = Arrhenius(A=(6.68e+32, 'cm^3/(mol*s)'), n=2.77, Ea=(20848, 'cal/mol'), T0=(300, 'K'), Tmin=(900, 'K'), Tmax=(1800, 'K')), - arrheniusLow = Arrhenius(A=(1.64e+40, 'cm^6/(mol^2*s)'), n=-2.30, Ea=(30965, 'cal/mol'), T0=(300, 'K'), Tmin=(900, 'K'), Tmax=(1800, 'K')), - alpha=1, T3=(272, 'K'), T1=(27617, 'K'), efficiencies={'O=S=O': 10, 'O': 10, 'O=C=O': 2.5}), - shortDesc = u"""[Pilling2006]""", + kinetics = Arrhenius(A=(6.74e+21, 'cm^3/(mol*s)'), n=-2.22, Ea=(30736, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Pilling2002b]""", longDesc = u""" Part of the "SOx" mechanism -T range: 900-1800 K -k3, Table 3 -efficiencies taken from Gimenez-Lopez, M. Martinez, A. Millera, R. Bilbao, M.U. Alzueta, Comb. Flame 2011, 158(1), 48-56, doi: 10.1016/j.combustflame.2010.07.017 -Also available from [Pilling2002b] +Also available from [Pilling2006] + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.68e+32, 'cm^3/(mol*s)'), n=2.77, Ea=(20848, 'cal/mol'), T0=(300, 'K'), Tmin=(900, 'K'), Tmax=(1800, 'K')), + arrheniusLow = Arrhenius(A=(1.64e+40, 'cm^6/(mol^2*s)'), n=-2.30, Ea=(30965, 'cal/mol'), T0=(300, 'K'), Tmin=(900, 'K'), Tmax=(1800, 'K')), + alpha=1, T3=(272, 'K'), T1=(27617, 'K')), + T range: 900-1800 K + k3, Table 3 +The rate from [Pilling2002b] was taken over [Pilling2006] since the units of this reaction aren't clear in [Pilling2006], +and using the common-sence units according to reaction order led to convergence issue in Chemkin (but surprisingly, not in RMG) """, ) @@ -292,6 +309,8 @@ Part of the "SOx" mechanism T range: 800-2000 K calculations done at the CBS-QB3/CCSD(T)//B3LYP/6-311G(2d,d,p) level of theory +Also available from Varandas 2007 in 1400-2200 K, doi: 10.1016/j.cplett.2007.03.112 +Also available from [Rabinowitz2010] """, ) @@ -387,12 +406,12 @@ ) entry( - index = 68, + index = 19, label = "SH + O2 <=> SO + OH", degeneracy = 1, kinetics = Arrhenius(A=(7.5e+04, 'cm^3/(mol*s)'), n=2.052, Ea=(16396, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Sendt2009]""", + shortDesc = u"""[Sendt2009a]""", longDesc = u""" Part of the "SOx" subset @@ -403,12 +422,12 @@ ) entry( - index = 69, + index = 20, label = "SH + O2 <=> HSO + O", degeneracy = 1, kinetics = Arrhenius(A=(2.3e+06, 'cm^3/(mol*s)'), n=1.816, Ea=(20005, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Sendt2009]""", + shortDesc = u"""[Sendt2009a]""", longDesc = u""" Part of the "SOx" subset @@ -418,7 +437,7 @@ ) entry( - index = 19, + index = 21, label = "HOSO <=> SO + OH", degeneracy = 1, kinetics = Troe( @@ -441,7 +460,7 @@ ) entry( - index = 20, + index = 22, label = "HSOO <=> HSO + O", degeneracy = 1, kinetics = Lindemann( @@ -459,7 +478,7 @@ ) entry( - index = 21, + index = 23, label = "SO2 + CO <=> SO + CO2", degeneracy = 1, kinetics = Arrhenius(A=(2.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(48300, 'cal/mol'), T0=(1, 'K')), @@ -474,23 +493,23 @@ ) entry( - index = 22, + index = 24, label = "SO + O2 <=> SO2 + O", degeneracy = 1, - kinetics = Arrhenius(A=(3.2e+03, 'cm^3/(mol*s)'), n=2.42, Ea=(3050, 'cal/mol'), T0=(1, 'K'), - Tmin=(230, 'K'), Tmax=(2980, 'K')), - shortDesc = u"""[GlarBozz]""", + kinetics = Arrhenius(A=(9.03e+06, 'cm^3/(mol*s)'), n=1.4, Ea=(3712, 'cal/mol'), T0=(1, 'K'), + Tmin=(250, 'K'), Tmax=(3500, 'K')), + shortDesc = u"""[Garland1998]""", longDesc = u""" Part of the "SOx" subset -High T range (2570-2980 K) rate taken from experimental shock tube measurement: D. Woiki, P. Roth, Int. J. Chem. Kin., 1995, 27(1), 59-71, doi: 10.1002/kin.550270108 -Low T range (230-420 K) rate taken from: [Baulch1992a] -As reported by [GlarBozz] (14) + +Also available from [GlarBozz] (14) combining low T from [Baulch1992a] and high T from: D. Woiki, P. Roth, Int. J. Chem. Kin., 1995, 27(1), 59-71, doi: 10.1002/kin.550270108 +Also available from [Matsui1997] """, ) entry( - index = 23, + index = 25, label = "SO2 + S <=> SO + SO", degeneracy = 1, kinetics = Arrhenius(A=(5.89e+12, 'cm^3/(mol*s)'), n=0, Ea=(9034, 'cal/mol'), T0=(1, 'K'), @@ -506,7 +525,7 @@ ) entry( - index = 24, + index = 26, label = "H2S + O <=> HSO + H", degeneracy = 1, kinetics = Arrhenius(A=(1.4e+09, 'cm^3/(mol*s)'), n=1.10, Ea=(5099, 'cal/mol'), T0=(1, 'K')), @@ -530,10 +549,9 @@ ) entry( - index = 66, + index = 27, label = "H2S + O <=> SH + OH", degeneracy = 1, - duplicate=True, kinetics = Arrhenius(A=(7.47e+07, 'cm^3/(mol*s)','+|-',4.48e+06), n=1.746, Ea=(2895, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Marshall1995]""", @@ -546,10 +564,9 @@ ) entry( - index = 67, + index = 28, label = "HOS + H <=> SO + H2", degeneracy = 1, - duplicate=True, kinetics = Arrhenius(A=(1.79e+07, 'cm^3/(mol*s)'), n=1.94, Ea=(1590, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Marshall1995]""", @@ -561,7 +578,7 @@ ) entry( - index = 25, + index = 29, label = "SO3 + H2O + H2O <=> H2SO4 + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.41e+07, 'cm^6/(mol^2*s)','+|-',2.82e+06), n=0, Ea=(-13500, 'cal/mol'), T0=(1, 'K'), @@ -578,10 +595,10 @@ ) entry( - index = 26, + index = 30, label = "SO2 + OH <=> HOSO2", degeneracy = 1, - kinetics = Arrhenius(A=(1.26e+06, 'cm^3/(mol*s)','*|/',1.12511), n=1.97952, Ea=(153.0, 'cal/mol','+|-',14.4), + kinetics = Arrhenius(A=(1.26e+06, 'cm^3/(mol*s)','*|/',1.12511), n=1.98, Ea=(153, 'cal/mol','+|-',14.4), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(1025, 'K')), shortDesc = u"""[Sitha2011]""", longDesc = @@ -608,7 +625,7 @@ ) entry( - index = 27, + index = 31, label = "COS + O <=> SO + CO", degeneracy = 1, kinetics = Arrhenius(A=(2.43e+13, 'cm^3/(mol*s)'), n=0, Ea=(4830, 'cal/mol'), T0=(1, 'K'), @@ -625,7 +642,7 @@ ) entry( - index = 28, + index = 32, label = "COS + O <=> S + CO2", degeneracy = 1, kinetics = Arrhenius(A=(1.73e+13, 'cm^3/(mol*s)'), n=0, Ea=(6900, 'cal/mol'), T0=(1, 'K'), @@ -642,7 +659,7 @@ ) entry( - index = 29, + index = 33, label = "COS + H <=> CO + SH", degeneracy = 1, kinetics = Arrhenius(A=(2.4e+14, 'cm^3/(mol*s)'), n=0, Ea=(6786, 'cal/mol'), T0=(1, 'K'), @@ -657,7 +674,7 @@ ) entry( - index = 30, + index = 34, label = "CS2 + H <=> CS + SH", degeneracy = 1, kinetics = Arrhenius(A=(1.4e+15, 'cm^3/(mol*s)'), n=0, Ea=(18380, 'cal/mol'), T0=(1, 'K'), @@ -672,7 +689,7 @@ ) entry( - index = 31, + index = 35, label = "COS <=> CO + S", degeneracy = 1, kinetics = ThirdBody( @@ -690,7 +707,7 @@ ) entry( - index = 32, + index = 36, label = "COS + S <=> CO + S2", degeneracy = 1, kinetics = Arrhenius(A=(2.35e+13, 'cm^3/(mol*s)'), n=0, Ea=(6764, 'cal/mol'), T0=(1, 'K'), @@ -706,7 +723,7 @@ ) entry( - index = 33, + index = 37, label = "COS <=> CO + Sa", degeneracy = 1, kinetics = ThirdBody( @@ -723,7 +740,7 @@ ) entry( - index = 34, + index = 38, label = "H2S + H <=> SH + H2", degeneracy = 1, kinetics = Arrhenius(A=(3.5e+07, 'cm^3/(mol*s)'), n=1.94, Ea=(904, 'cal/mol'), T0=(1, 'K'), @@ -740,7 +757,7 @@ ) entry( - index = 35, + index = 39, label = "H2S + S <=> SH + SH", degeneracy = 1, kinetics = Arrhenius(A=(7.4e+06, 'cm^3/(mol*s)'), n=2.297, Ea=(9011, 'cal/mol'), T0=(1, 'K'), @@ -754,11 +771,11 @@ calculations done at the MRCI/aug-cc-pV(Q+d)Z//MRCI/aug-cc-pVTZ level of theory Added as a training reaction to H_Abstraction -* Note that this special reaction has two paths: a direct H-abstraction path (which rate is reported here), +* Note that this special reaction has two paths: a direct H-abstraction path (reported here), as well as a P-Dep rate described by [Marshall2011b], with zero high-P rate. -The PDep path is found in the Sulfur/H2S+S=2SH_1bar reported for 1 bar. +The PDep path is found in the Sulfur/HSSH_1bar reported for 1 bar. These paths are also described by the [Sulfur/GlarborgH2S] library, but they use a fitted high-P rate for the PDep path, -which theoretically should be zero. +which theoretically should be zero, but isn't in that library. (note that this source has a CORRECTION, doi: 10.1021/jp810800a, and the original rate should is multiplied by a factor of x2: i.e., A = 7.4e+06 cm^3/(mol*s), NOT 3.7e+06 cm^3/(mol*s)) @@ -766,7 +783,7 @@ ) entry( - index = 36, + index = 40, label = "S + H2 <=> SH + H", degeneracy = 1, kinetics = Arrhenius(A=(1.58e+14, 'cm^3/(mol*s)'), n=0, Ea=(19700, 'cal/mol'), T0=(1, 'K'), @@ -782,7 +799,7 @@ ) entry( - index = 37, + index = 41, label = "S + CH4 <=> SH + CH3", degeneracy = 1, kinetics = Arrhenius(A=(2.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(19910, 'cal/mol'), T0=(1, 'K')), @@ -798,7 +815,7 @@ ) entry( - index = 38, + index = 42, label = "S + C2H6 <=> SH + C2H5", degeneracy = 1, kinetics = Arrhenius(A=(1.23e+14, 'cm^3/(mol*s)'), n=0, Ea=(14750, 'cal/mol'), T0=(1, 'K')), @@ -815,7 +832,7 @@ ) entry( - index = 39, + index = 43, label = "H2S <=> H2 + S", degeneracy = 1, kinetics = ThirdBody( @@ -832,11 +849,11 @@ ) entry( - index = 40, - label = "H + S2 <=> HSS", + index = 44, + label = "S2 + H <=> HSS", degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.60e+24, 'cm^6/(mol^2*s)'), n=-2.613, Ea=(89173, 'cal/mol'), T0 = (1, 'K'), + arrheniusLow = Arrhenius(A=(1.15e+25, 'cm^6/(mol^2*s)'), n=-2.840, Ea=(1665, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), efficiencies={'N#N': 1, 'S': 1.1, '[Ar]': 0.88, '[He]': 1.39}), shortDesc = u"""[Sendt2002]""", @@ -850,46 +867,7 @@ ) entry( - index = 41, - label = "H + HSS <=> SH + SH", - degeneracy = 1, - duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius(A=(9.72e+07, 'cm^3/(mol*s)'), n=1.620, Ea=(-1030, 'cal/mol'), T0=(1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), - Arrhenius(A=(1.10e+13, 'cm^3/(mol*s)'), n=0.353, Ea=(210, 'cal/mol'), T0=(1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), - ], - ), - shortDesc = u"""[Sendt2002]""", - longDesc = -u""" -Part of the "HxSy" subset -k7 + k8 -TST\QRRK -Validated in T range: 873-1423 K -""", -) - -entry( - index = 42, - label = "HSSH <=> SH + SH", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(2.31e+14, 'cm^3/(mol*s)'), n=1, Ea=(57030, 'cal/mol'), T0 = (1, 'K'), - Tmin=(873, 'K'), Tmax=(1423, 'K')), - efficiencies={'N#N': 1, 'S': 1.1, '[Ar]': 0.88, '[He]': 1.39}), - shortDesc = u"""[Sendt2002]""", - longDesc = -u""" -Part of the "HxSy" subset -k9 -UNIMOL calculation -Validated in T range: 873-1423 K -""", -) - -entry( - index = 43, + index = 47, label = "SH + HSS <=> H2S + S2", degeneracy = 1, kinetics = Arrhenius(A=(6.27e+03, 'cm^3/(mol*s)'), n=3.050, Ea=(-1105, 'cal/mol'), T0 = (1, 'K'), @@ -904,41 +882,48 @@ """, ) -entry( - index = 44, - label = "H + HSS <=> H2 + S2", - degeneracy = 1, - kinetics = Arrhenius(A=(1.23e+08, 'cm^3/(mol*s)'), n=1.653, Ea=(-1105, 'cal/mol'), T0 = (1, 'K'), - Tmin=(873, 'K'), Tmax=(1423, 'K')), - shortDesc = u"""[Sendt2002]""", - longDesc = -u""" -Part of the "HxSy" subset -k11 -TST -Validated in T range: 873-1423 K -Added as a training reaction to H_Abstraction -""", -) - -entry( - index = 45, - label = "H + HSS <=> H2S + S", - degeneracy = 1, - kinetics = Arrhenius(A=(4.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(6326, 'cal/mol'), T0 = (1, 'K'), - Tmin=(873, 'K'), Tmax=(1423, 'K')), - shortDesc = u"""[Sendt2002]""", - longDesc = -u""" -Part of the "HxSy" subset -k12 -TST -Validated in T range: 873-1423 K -""", -) +# entry( +# index = 48, +# label = "HSS + H <=> S2 + H2", +# degeneracy = 1, +# kinetics = Arrhenius(A=(1.23e+08, 'cm^3/(mol*s)'), n=1.653, Ea=(-1105, 'cal/mol'), T0 = (1, 'K'), +# Tmin=(873, 'K'), Tmax=(1423, 'K')), +# shortDesc = u"""[Sendt2002]""", +# longDesc = +# u""" +# commented out: This reaction has two pathways. The current entry only describes one. +# The other one is PDep and is given at 1 bar in the Sulfur/HSSH_1bar library +# +# Part of the "SOx" subset +# k11 +# +# Also available from [Sendt2009b] +# """, +# ) + +# entry( +# index = 49, +# label = "HSS + H <=> H2S + S", +# degeneracy = 1, +# kinetics = Arrhenius(A=(4.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(6326, 'cal/mol'), T0 = (1, 'K'), +# Tmin=(873, 'K'), Tmax=(1423, 'K')), +# shortDesc = u"""[Sendt2002]""", +# longDesc = +# u""" +# commented out: This reaction has two pathways. The current entry only describes one. +# The other one is PDep and is given at 1 bar in the Sulfur/HSSH_1bar library +# +# Part of the "HxSy" subset +# k12 +# TST +# Validated in T range: 873-1423 K +# +# Also available from [Sendt2009b] +# """, +# ) entry( - index = 46, + index = 50, label = "S + HSS <=> S2 + SH", degeneracy = 1, kinetics = Arrhenius(A=(4.17e+06, 'cm^3/(mol*s)'), n=2.200, Ea=(-600, 'cal/mol'), T0 = (1, 'K'), @@ -955,7 +940,7 @@ ) entry( - index = 47, + index = 51, label = "HSS + HSS <=> HSSH + S2", degeneracy = 1, kinetics = Arrhenius(A=(9.56e+00, 'cm^3/(mol*s)'), n=3.370, Ea=(-1672, 'cal/mol'), T0 = (1, 'K'), @@ -972,7 +957,7 @@ ) entry( - index = 48, + index = 52, label = "HSSH + H <=> HSS + H2", degeneracy = 1, kinetics = Arrhenius(A=(4.99e+07, 'cm^3/(mol*s)'), n=1.933, Ea=(-1408, 'cal/mol'), T0 = (1, 'K'), @@ -989,7 +974,7 @@ ) entry( - index = 49, + index = 53, label = "HSSH + H <=> H2S + SH", degeneracy = 1, kinetics = Arrhenius(A=(3.66e+08, 'cm^3/(mol*s)'), n=1.724, Ea=(467, 'cal/mol'), T0 = (1, 'K'), @@ -1005,7 +990,7 @@ ) entry( - index = 50, + index = 54, label = "HSSH + SH <=> H2S + HSS", degeneracy = 1, kinetics = Arrhenius(A=(6.40e+03, 'cm^3/(mol*s)'), n=2.980, Ea=(-1480, 'cal/mol'), T0 = (1, 'K'), @@ -1022,10 +1007,10 @@ ) entry( - index = 51, + index = 55, label = "HSSH + S <=> HSS + SH", degeneracy = 1, - kinetics = Arrhenius(A=(2.85e+06, 'cm^3/(mol*s)'), n=2.310, Ea=(-1204, 'cal/mol'), T0 = (1, 'K'), + kinetics = Arrhenius(A=(2.85e+06, 'cm^3/(mol*s)'), n=2.310, Ea=(1204, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), shortDesc = u"""[Sendt2002]""", longDesc = @@ -1039,7 +1024,7 @@ ) entry( - index = 52, + index = 56, label = "CH3SH + H <=> CH3S + H2", degeneracy = 1, kinetics = Arrhenius(A=(1.39e+08, 'cm^3/(mol*s)'), n=1.729, Ea=(986, 'cal/mol'), T0 = (1, 'K'), @@ -1056,7 +1041,7 @@ ) entry( - index = 53, + index = 57, label = "CH3SH + H <=> CH2SH + H2", degeneracy = 1, kinetics = Arrhenius(A=(4.16e+03, 'cm^3/(mol*s)'), n=2.925, Ea=(4747, 'cal/mol'), T0 = (1, 'K'), @@ -1072,7 +1057,7 @@ ) entry( - index = 54, + index = 58, label = "CH3SH + H <=> CH3 + H2S", degeneracy = 1, kinetics = Arrhenius(A=(7.17e+10, 'cm^3/(mol*s)'), n=0.766, Ea=(3225, 'cal/mol'), T0 = (1, 'K'), @@ -1088,7 +1073,7 @@ ) entry( - index = 55, + index = 59, label = "CH3SH + H <=> CH4 + SH", degeneracy = 1, kinetics = Arrhenius(A=(6.99e+06, 'cm^3/(mol*s)'), n=1.983, Ea=(16536, 'cal/mol'), T0 = (1, 'K'), @@ -1104,7 +1089,7 @@ ) entry( - index = 56, + index = 60, label = "S + C2H2 <=> HCCS + H", degeneracy = 1, kinetics = Troe( @@ -1120,7 +1105,7 @@ ) entry( - index = 57, + index = 61, label = "S + CS2 <=> CS + S2", degeneracy = 1, kinetics = Arrhenius(A=(6.87e+13, 'cm^3/(mol*s)'), n=0.00, Ea=(8843, 'cal/mol'), T0=(1, 'K'), @@ -1134,140 +1119,264 @@ ) entry( - index = 58, - label = "NS + NO2 <=> N2 + SO2", + index = 62, + label = "HOSO2 + O2 <=> SO3 + HO2", degeneracy = 1, - kinetics = Arrhenius(A=(1.55e+13, 'cm^3/(mol*s)'), n=-1.10, Ea=(0, 'cal/mol'), T0=(295, 'K')), - shortDesc = u"""[Pilling2002a]""", + duplicate=True, + kinetics = Arrhenius(A=(1.848e-06, 'cm^3/(mol*s)','*|/',5.17556), n=5.40, Ea=(94.02, 'kJ/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""CBS-QB3""", longDesc = u""" -Part of the "SOx-NOx" direct interactions subset -calculations done at the BD-(T)//B3LYP/6-31G++ level of theory +Calculated by Yi-Pei Li +HOSO2 + O2 -> TS2 -> SO3 + HO2 +Disproportionation reaction +Bath gas: N2 """, ) entry( - index = 59, - label = "NO2 + SO2 <=> NO + SO3", + index = 63, + label = "HOSO2 + O2 <=> SO3 + HO2", degeneracy = 1, - kinetics = Arrhenius(A=(6.31e+12, 'cm^3/(mol*s)'), n=0, Ea=(53700, 'cal/mol'), T0=(1, 'K'), - Tmin=(700, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Palmer1977]""", + duplicate=True, + kinetics = Chebyshev( + coeffs = [ + [12.2121, -0.0588331, -0.0369469, -0.0170237], + [-0.966321, 0.0601562, 0.0379397, 0.0176167], + [-0.198689, 0.00650242, 0.00363656, 0.00127762], + [0.0023904, -0.00384118, -0.00232335, -0.000985026], + [0.0234029, -0.00579278, -0.0033169, -0.0012383], + [0.0162687, 3.28822e-06, -5.07497e-05, -7.44263e-05], + ], + kunits = 'cm^3/(mol*s)',Tmin = (300, 'K'),Tmax = (2000, 'K'),Pmin = (0.01, 'bar'),Pmax = (100, 'bar')), + shortDesc = u"""CBS-QB3""", longDesc = u""" -Part of the "SOx-NOx" direct interactions subset -T range: 700-2000 K -Shock tube measurement -Also given by [doi: 10.1016/S0010-2180(71)80077-9] for 700-1200 K +Calculated by Yi-Pei Li +HO + O2 -> SOSO4 -> TS1 -> SO3-HO2 (VDW complex) -> SO3 + HO2 +Bath gas: N2 + +The energetics of this reaction are available at doi: 10.1063/1.480605 (were not used in the above calculation) """, ) entry( - index = 60, - label = "NO2 + S <=> SO + NO", + index = 64, + label = "H2S + OH <=> H2O + SH", degeneracy = 1, - kinetics = Arrhenius(A=(1.14e+13, 'cm^3/(mol*s)'), n=0, Ea=(-980, 'cal/mol'), T0=(1, 'K'), - Tmin=(292, 'K'), Tmax=(656, 'K')), - shortDesc = u"""[Marshall2012]""", + kinetics = Arrhenius(A=(3.82e+06, 'cm^3/(mol*s)','*|/',1.5773), n=2.04583, Ea=(-1039, 'cal/mol','+|-',65), T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(2400, 'K')), + shortDesc = u"""[Truhlar2007]""", longDesc = u""" -Part of the "SOx-NOx" direct interactions subset -T range: 292-656 K -Experimentally measured, and PES verified using QCISD/6-311G(d,p) +Calculated at several levels, the MO6-2X was taken here as reccommended in [Truhlar2007] +Rates taken from Table 6 and a modified Arrhenius form was fitted using RMG's functions + Arrhenius(A=(6.33693e-18,'cm^3/(molecule*s)'), n=2.04583, Ea=(-4.34658,'kJ/mol'), T0=(1,'K'), + Tmin=(200,'K'), Tmax=(2400,'K'), + comment="Fitted to 9 data points; dA = *|/ 1.57733, dn = +|- 0.0603264, dEa = +|- 0.272582 kJ/mol") +Uncertainties represent averaging error +This rate constant is reported to have an unusual temperature dependence, see [Truhlar2007] """, ) entry( - index = 61, - label = "S + NO <=> SNO", + index = 46, + label = "HSSH <=> SH + SH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.59e+18, 's^-1'), n=-0.957, Ea=(267, 'kJ/mol'), T0 = (1, 'K'), + Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Sendt2009b]""", + longDesc = +u""" +Table 1, R2 +calculations done at the MRCI/aug-cc-pV(Q+d)Z//CASSCF/cc-pVTZ level of theory + +Also available from [Sendt2002]: + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.31e+14, 'cm^3/(mol*s)'), n=1, Ea=(57030, 'cal/mol'), T0 = (1, 'K'), + Tmin=(873, 'K'), Tmax=(1423, 'K')), + efficiencies={'N#N': 1, 'S': 1.1, '[Ar]': 0.88, '[He]': 1.39}), + k9 + UNIMOL calculation + Validated in T range: 873-1423 K + +Also available from [Sendt2009b] in reverse: + label = "SH + SH <=> HSSH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.37e+12, 'cm^3/(mol*s)'), n=0.158, Ea=(-6.01, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + arrheniusLow = Arrhenius(A=(2.33e+31, 'cm^6/(mol^2*s)'), n=-4.943, Ea=(8, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + alpha=1, T3=(254, 'K'), T1=(2373, 'K'), efficiencies={}), + Table 1, R2 & Table 2 R1a + high P rate was fitted in reverse using the supplied Keq with average errors: + dA = *|/ 1.01857, dn = +|- 0.00238486, dEa = +|- 0.013582 kJ/mol + calculations done at the MRCI/aug-cc-pV(Q+d)Z//CASSCF/cc-pVTZ level of theory +""", +) + +entry( + index = 65, + label = "HSSH <=> HSS + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.70e+17, 's^-1'), n=-0.076, Ea=(310, 'kJ/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Sendt2009b]""", + longDesc = +u""" +Table 1, R3 +calculations done at the MRCI/aug-cc-pV(Q+d)Z//CASSCF/cc-pVTZ level of theory +""", +) + +entry( + index = 66, + label = "HSSH <=> H2SS", + degeneracy = 2, + kinetics = Arrhenius(A=(6.74e+12, 's^-1'), n=0.213, Ea=(193, 'kJ/mol'), T0=(1, 'K')), + shortDesc = u"""[Sendt2009b]""", + longDesc = +u""" +Table 1, R4 +calculations done at the MRCI/aug-cc-pV(Q+d)Z//CASSCF/cc-pVTZ level of theory +""", +) + +entry( + index = 67, + label = "H2SS <=> HSS + H", + degeneracy = 2, + kinetics = Arrhenius(A=(1.46e+15, 's^-1'), n=-0.026, Ea=(191, 'kJ/mol'), T0=(1, 'K')), + shortDesc = u"""[Sendt2009b]""", + longDesc = +u""" +Table 1, R5 +calculations done at the MRCI/aug-cc-pV(Q+d)Z//CASSCF/cc-pVTZ level of theory +""", +) + +entry( + index = 68, + label = "H2SS <=> H2S + S", + degeneracy = 1, + kinetics = Arrhenius(A=(4.53e+11, 's^-1'), n=0.468, Ea=(127, 'kJ/mol'), T0=(1, 'K')), + shortDesc = u"""[Sendt2009b]""", + longDesc = +u""" +Table 1, R6 +calculations done at the MRCI/aug-cc-pV(Q+d)Z//CASSCF/cc-pVTZ level of theory +""", +) + +entry( + index = 69, + label = "H2SS <=> S2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.36e+10, 's^-1'), n=1.125, Ea=(158, 'kJ/mol'), T0=(1, 'K')), + shortDesc = u"""[Sendt2009b]""", + longDesc = +u""" +Table 1, R7 +calculations done at the MRCI/aug-cc-pV(Q+d)Z//CASSCF/cc-pVTZ level of theory +""", +) + +entry( + index = 70, + label = "H2S + S <=> HSSH", degeneracy = 1, kinetics = Troe( - arrheniusHigh = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.24, Ea=(0, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(800, 'K')), - arrheniusLow = Arrhenius(A=(2.25e+15, 'cm^6/(mol^2*s)'), n=0, Ea=(-1868, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(800, 'K')), - alpha=0.22, T3=(7445, 'K'), T1=(1e-30, 'K'), efficiencies={}), - shortDesc = u"""[Marshall2004]""", + arrheniusHigh = Arrhenius(A=(6.38e+07, 'cm^3/(mol*s)'), n=1.280, Ea=(-2, 'kJ/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.40e+21, 'cm^6/(mol^2*s)'), n=-1.612, Ea=(7, 'kJ/mol'), T0=(1, 'K')), + alpha = 0.5, T3=(726, 'K'), T1=(726, 'K'), efficiencies={}), + shortDesc = u"""[Marshall2011b]""", longDesc = u""" -Part of the "SOx-NOx" direct interactions subset -T range: 300-800 K -Experimentally measured, and PES verified using CBS-QB3 -Added as a training reaction to Birad_R_Recombination +Table 1 +calculations done at the MRCI/aug-cc-pV(Q+d)Z//CASSCF/cc-pVTZ level of theory """, ) entry( - index = 62, - label = "S + NO <=> SO + N", + index = 71, + label = "HSO <=> H + SO", degeneracy = 1, - kinetics = Arrhenius(A=(1.08e+14, 'cm^3/(mol*s)'), n=0, Ea=(40100, 'cal/mol'), T0=(1, 'K'), - Tmin=(2420, 'K'), Tmax=(3870, 'K')), - shortDesc = u"""[Roth1996b]""", + kinetics = Arrhenius(A=(3.68e+14, 's^-1'), n=0.0, Ea=(244, 'kJ/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Sendt2007]""", longDesc = u""" -Part of the "SOx-NOx" direct interactions subset -T range: 2420-3870 K -Shock tube -The overall rate "S + NO <=> products" was determined, and the branching ratio for SO + N products is 80%-95%. -A branching ratio of 90% was ASSUMED here. +Table 2 +calculated at MRCI/aug-cc-pV5Z """, ) entry( - index = 63, - label = "S + NO <=> NS + O", + index = 72, + label = "HOS <=> H + SO", degeneracy = 1, - kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(40100, 'cal/mol'), T0=(1, 'K'), - Tmin=(2420, 'K'), Tmax=(3870, 'K')), - shortDesc = u"""[Roth1996b]""", + kinetics = Arrhenius(A=(3.27e+10, 's^-1'), n=1.051, Ea=(231, 'kJ/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Sendt2007]""", longDesc = u""" -Part of the "SOx-NOx" direct interactions subset -T range: 2420-3870 K -Shock tube -The overall rate "S + NO <=> products" was determined, and the branching ratio for NS + O products is 5%-20%. -A branching ratio of 10% was ASSUMED here. +Table 2 +calculated at MRCI/aug-cc-pV5Z """, ) entry( - index = 64, - label = "HOSO2 + O2 <=> SO3 + HO2", + index = 73, + label = "HSO <=> HOS", degeneracy = 1, - duplicate=True, - kinetics = Arrhenius(A=(1.84751e-06, 'cm^3/(mol*s)','*|/',5.17556), n=5.40472, Ea=(94.0211, 'kJ/mol'), T0=(1, 'K'), + kinetics = Arrhenius(A=(4.08e+11, 's^-1'), n=0.547, Ea=(192, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""CBS-QB3""", + shortDesc = u"""[Sendt2007]""", longDesc = u""" -Calculated by Yi-Pei Li -HOSO2 + O2 -> TS2 -> SO3 + HO2 -Disproportionation reaction -Bath gas: N2 +Table 2 +calculated at MRCI/aug-cc-pV5Z """, ) entry( - index = 65, - label = "HOSO2 + O2 <=> SO3 + HO2", + index = 74, + label = "HSO <=> SH + O", degeneracy = 1, - duplicate=True, - kinetics = Chebyshev( - coeffs = [ - [12.2121, -0.0588331, -0.0369469, -0.0170237], - [-0.966321, 0.0601562, 0.0379397, 0.0176167], - [-0.198689, 0.00650242, 0.00363656, 0.00127762], - [0.0023904, -0.00384118, -0.00232335, -0.000985026], - [0.0234029, -0.00579278, -0.0033169, -0.0012383], - [0.0162687, 3.28822e-06, -5.07497e-05, -7.44263e-05], - ], - kunits = 'cm^3/(mol*s)',Tmin = (300, 'K'),Tmax = (2000, 'K'),Pmin = (0.01, 'bar'),Pmax = (100, 'bar')), - shortDesc = u"""CBS-QB3""", + kinetics = Arrhenius(A=(1.89e+14, 's^-1'), n=0.286, Ea=(410, 'kJ/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Sendt2007]""", longDesc = u""" -Calculated by Yi-Pei Li -HO + O2 -> SOSO4 -> TS1 -> SO3-HO2 (VDW complex) -> SO3 + HO2 -Bath gas: N2 +Table 2 +calculated at MRCI/aug-cc-pV5Z +""", +) -The energetics of this reaction are available at doi: 10.1063/1.480605 (were not used in the above calculation) +entry( + index = 75, + label = "HOS <=> OH + S", + degeneracy = 1, + kinetics = Arrhenius(A=(1.07e+15, 's^-1'), n=-0.013, Ea=(315, 'kJ/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Sendt2007]""", + longDesc = +u""" +Table 2 +calculated at MRCI/aug-cc-pV5Z +""", +) + +entry( + index = 76, + label = "SH + O <=> OH + S", + degeneracy = 1, + kinetics = Arrhenius(A=(4.32e+06, 'cm^3/(mol*s)'), n=2.103, Ea=(15, 'kJ/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Sendt2007]""", + longDesc = +u""" +Table 2 +calculated at MRCI/aug-cc-pV5Z """, ) From d1d49455806f5d5a959db6eb229d90fb2b5a0ca2 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 12 Feb 2018 13:47:06 -0500 Subject: [PATCH 15/37] Added comments to several sulfur libraries GlarborgBozzelli, GlarborgMarshall, GlarborgNS, GlarborgH2S also commented out rxn "HSSO2 <=> SH + SO2" in GlarborgH2S since it is already given in reverse as a reversible reaction --- .../Sulfur/GlarborgBozzelli/reactions.py | 3 ++ .../libraries/Sulfur/GlarborgH2S/reactions.py | 37 +++++++++++-------- .../Sulfur/GlarborgMarshall/reactions.py | 1 + .../libraries/Sulfur/GlarborgNS/reactions.py | 4 ++ 4 files changed, 29 insertions(+), 16 deletions(-) diff --git a/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py index 80f55a961d..a9798681c3 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py @@ -1027,6 +1027,9 @@ longDesc = u""" [69] +alongd comments: +- ref [69] is: DeMore, W. B., M. J. Molina, S. P. Sander, D. M. Golden, R. F. Hampson, M. J. Kurylo, C. J. Howard, and A. R. Ravishankara. "JPL Publication 87-41." Pasadena, CA (1987): 1. +- an updated rate is available in the GlarborgH2S library taken from: Sendt K Haynes BS Proc Combust Inst 2007, 31, 257-265 """, ) diff --git a/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py index 359a0bd891..93da4f304a 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py @@ -782,7 +782,6 @@ index = 48, label = "SH + SO2 <=> HSSO2", degeneracy = 1, - duplicate = True, kinetics = Arrhenius( A = (1e+13, 'cm^3/(mol*s)'), n = 0, @@ -795,6 +794,27 @@ """, ) +# entry( +# index = 259, +# label = "HSSO2 <=> SH + SO2", +# degeneracy = 1, +# duplicate = True, +# kinetics = ThirdBody( +# arrheniusLow = Arrhenius(A=(1e+17, 'cm^3/(mol*s)'), n=0, Ea=(3000, 'cal/mol'), T0=(1, 'K')), +# efficiencies = {}, +# ), +# longDesc = +# u""" +# Zhou est (2009) +# +# alongd comment: +# The reactions "SH + SO2 <=> HSSO2", "HSSO2 <=> SH + SO2" in this library are taken from +# Zhou, C. Ph.D. thesis, The University of Sydney, 2009 +# I couldn't locate this thesis, and I ASSUME that these two represent the same pathway, each from a different direction. +# I'm leaving only the high-P limit reaction in this library, and commenting out the ThirdBody one. +# """, +# ) + entry( index = 49, label = "S + OH <=> H + SO", @@ -4307,21 +4327,6 @@ """, ) -entry( - index = 259, - label = "HSSO2 <=> SH + SO2", - degeneracy = 1, - duplicate = True, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1e+17, 'cm^3/(mol*s)'), n=0, Ea=(3000, 'cal/mol'), T0=(1, 'K')), - efficiencies = {}, - ), - longDesc = -u""" -Zhou est (2009) -""", -) - entry( index = 260, label = "HSSO2 <=> S2O + OH", diff --git a/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py index a8c69271f8..a8ebb3b440 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py @@ -1752,6 +1752,7 @@ longDesc = u""" ALZ/GLA01 HIG/MUR80 +alongd comment: HIG/MUR80 is https://doi.org/10.1246/bcsj.53.15; Rate determined at 4500-6000 K """, ) diff --git a/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py index 46317cdaa9..eeda1522da 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py @@ -184,6 +184,10 @@ longDesc = u""" See text + +alongd comment: 3.0e13 cm^3/(mol*s) was reported [10.1524/zpch.2010.6138] to be the overall rate between SO + NH +regardless of the products. Since the SO + NH <=> NO + SH is also an important reaction [10.1039/b102061g], +the above rate should be slower. """, ) From 05dd6e314b688c818dc203f09ff42c0c7ec7a055 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 12 Feb 2018 13:48:02 -0500 Subject: [PATCH 16/37] Additions to the SOxNOx thermo library O2ScycOO SO2(T) OOS(T) HSOS cycOOS cycOOSS NNS --- input/thermo/libraries/SOxNOx.py | 444 +++++++++++++++++++++++++++++-- 1 file changed, 423 insertions(+), 21 deletions(-) diff --git a/input/thermo/libraries/SOxNOx.py b/input/thermo/libraries/SOxNOx.py index 38c6972d03..08839dff15 100644 --- a/input/thermo/libraries/SOxNOx.py +++ b/input/thermo/libraries/SOxNOx.py @@ -171,7 +171,7 @@ ) entry( - index = 25, + index = 7, label = "HSS", molecule = """ @@ -199,7 +199,7 @@ ) entry( - index = 26, + index = 8, label = "HSSH", molecule = """ @@ -221,13 +221,12 @@ Zhou - K. Sendt, B.S. Haynes, J. Phys. Chem. A 109 (2005) 8180 to 8186; K. Sendt, M. Jazbec, B.S. Haynes, Proc. Combust. Inst. 29 (2003) 2439-2446. 3.70 61.61 - H298 (updated uncertainty) is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 """, ) entry( - index = 7, + index = 9, label = "H2SO", molecule = """ @@ -253,7 +252,7 @@ ) entry( - index = 8, + index = 10, label = "HSO2", molecule = """ @@ -281,7 +280,7 @@ ) entry( - index = 9, + index = 11, label = "HOSHO", molecule = """ @@ -306,7 +305,7 @@ ) entry( - index = 10, + index = 12, label = "HOSO2", molecule = """ @@ -333,7 +332,7 @@ ) # entry( -# index = 11, +# index = 13, # label = "HSOO", # molecule = # """ @@ -363,7 +362,7 @@ # ) entry( - index = 13, + index = 14, label = "HOSO", molecule = """ @@ -394,7 +393,7 @@ ) entry( - index = 14, + index = 15, label = "NS", molecule = """ @@ -423,7 +422,7 @@ ) entry( - index = 15, + index = 16, label = "NH(S)", molecule = """ @@ -446,7 +445,7 @@ ) entry( - index = 16, + index = 17, label = "NNOH", molecule = """ @@ -472,7 +471,7 @@ ) entry( - index = 17, + index = 18, label = "CH2NN", molecule = """ @@ -498,7 +497,7 @@ ) entry( - index = 18, + index = 19, label = "HCNN", molecule = """ @@ -524,7 +523,7 @@ ) entry( - index = 19, + index = 20, label = "HCN2", molecule = """ @@ -550,7 +549,7 @@ ) entry( - index = 20, + index = 21, label = "CH2NNH2", molecule = """ @@ -578,7 +577,7 @@ ) entry( - index = 21, + index = 22, label = "CH3NNH", molecule = """ @@ -606,7 +605,7 @@ ) entry( - index = 22, + index = 23, label = "NCHOH", molecule = """ @@ -633,7 +632,7 @@ ) entry( - index = 23, + index = 24, label = "N", molecule = """ @@ -654,7 +653,7 @@ ) entry( - index = 94, + index = 25, label = "H2SO4", molecule = """ @@ -687,7 +686,7 @@ ) entry( - index = 3, + index = 26, label = "NSO", molecule = """ @@ -709,3 +708,406 @@ H298 is updated from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 """, ) + +entry( + index = 27, + label = "O2ScycOO", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 S u0 p0 c0 {1,D} {3,D} {4,S} {5,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {2,S} {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.93153, 0.00394097, 6.00801e-05, -1.23616e-07, 7.28108e-11, -35195.9, 8.63709], + Tmin = (10, 'K'), + Tmax = (593.33, 'K'), + ), + NASAPolynomial( + coeffs = [4.45657, 0.0166144, -1.29477e-05, 4.4926e-09, -5.7278e-13, -35543.6, 3.97325], + Tmin = (593.33, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (-292.664, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (108.088, 'J/(mol*K)'), + ), + shortDesc = u"""CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ""", + longDesc = +u""" +SMILES: O=S1(=O)OO1 + +calculated by alongd (xq1112, xc1063) at the CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ level of theory +frequencies calculated at M06-2x/cc-pVTZ +(no rotors) + +Thermodynamics for O2ScycOO: + Enthalpy of formation (298 K) = -66.629 kcal/mol + Entropy of formation (298 K) = 67.427 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 15.447 -66.598 67.530 -86.857 + 400 18.030 -64.919 72.343 -93.856 + 500 19.913 -63.016 76.582 -101.307 + 600 21.184 -60.957 80.332 -109.156 + 800 22.907 -56.534 86.682 -125.880 + 1000 23.932 -51.841 91.914 -143.755 + 1500 24.857 -39.581 101.844 -192.346 + 2000 25.179 -27.074 109.037 -245.149 + 2400 25.544 -16.931 113.660 -289.714 + =========== =========== =========== =========== =========== +""", +) + +entry( + index = 28, + label = "SO2(T)", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.98165, 0.00101162, 1.85563e-05, -3.48567e-08, 1.89672e-11, -567.276, 7.74439], + Tmin = (10, 'K'), + Tmax = (628.385, 'K'), + ), + NASAPolynomial( + coeffs = [3.8789, 0.0062633, -4.95469e-06, 1.73009e-09, -2.21003e-13, -645.136, 7.47009], + Tmin = (628.385, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (-4.72505, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (58.2013, 'J/(mol*K)'), + ), + shortDesc = u"""UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ""", + longDesc = +u""" +SMILES: [O][S]=O + +calculated by alongd (xq1112, xc1063) at the UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ level of theory +frequencies calculated at UM06-2x/cc-pVTZ +(no rotors) + +Thermodynamics for SO2(T): + Enthalpy of formation (298 K) = 1.526 kcal/mol + Entropy of formation (298 K) = 62.167 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 10.269 1.547 62.235 -17.124 + 400 11.148 2.619 65.314 -23.507 + 500 11.834 3.770 67.879 -30.170 + 600 12.317 4.979 70.082 -37.070 + 800 12.944 7.510 73.719 -51.465 + 1000 13.308 10.139 76.650 -66.511 + 1500 13.604 16.890 82.121 -106.292 + 2000 13.695 23.713 86.046 -148.379 + 2400 13.823 29.216 88.554 -183.314 + =========== =========== =========== =========== =========== +""", +) + +entry( + index = 29, + label = "OOS(T)", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 S u1 p2 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.96096, 0.00261375, 2.4909e-05, -6.85964e-08, 5.17961e-11, 32260.3, 8.78751], + Tmin = (10, 'K'), + Tmax = (482.017, 'K'), + ), + NASAPolynomial( + coeffs = [4.54997, 0.00476677, -3.70181e-06, 1.2788e-09, -1.62367e-13, 32121.7, 5.52727], + Tmin = (482.017, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (268.22, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (58.2013, 'J/(mol*K)'), + ), + shortDesc = u"""UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ""", + longDesc = +u""" +SMILES: [O]O[S] + +calculated by alongd (xq1116, xc1067) at the UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ level of theory +frequencies calculated at UM06-2x/cc-pVTZ +(no rotors) + +Thermodynamics for OOS(T): + Enthalpy of formation (298 K) = 66.900 kcal/mol + Entropy of formation (298 K) = 65.052 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 11.038 66.922 65.126 47.385 + 400 11.780 68.066 68.411 40.702 + 500 12.236 69.269 71.092 33.722 + 600 12.584 70.510 73.355 26.497 + 800 13.081 73.081 77.049 11.441 + 1000 13.377 75.729 80.003 -4.274 + 1500 13.642 82.502 85.492 -45.735 + 2000 13.729 89.344 89.428 -89.511 + 2400 13.829 94.856 91.940 -125.799 + =========== =========== =========== =========== =========== +""", +) + +entry( + index = 30, + label = "HSOS", + molecule = +""" +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 S u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.76439, 0.0252802, -0.000110467, 2.55957e-07, -2.17671e-10, 13066.9, 9.29384], + Tmin = (10, 'K'), + Tmax = (362.811, 'K'), + ), + NASAPolynomial( + coeffs = [4.59981, 0.00798713, -5.55392e-06, 1.77626e-09, -2.13294e-13, 13059.5, 6.84355], + Tmin = (362.811, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (108.638, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (78.9875, 'J/(mol*K)'), + ), + shortDesc = u"""UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ""", + longDesc = +u""" +SMILES: SO[S] + +calculated by alongd (xq1112, xc1063) at the UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ level of theory +frequencies calculated at UM06-2x/cc-pVTZ +rotor calculated at ub3lyp/6-311++g(df,pd) + +Thermodynamics for HSOS: + Enthalpy of formation (298 K) = 29.290 kcal/mol + Entropy of formation (298 K) = 69.944 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 13.024 29.316 70.031 8.306 + 400 13.939 30.664 73.905 1.102 + 500 14.732 32.099 77.103 -6.452 + 600 15.398 33.606 79.849 -14.303 + 800 16.409 36.794 84.427 -30.748 + 1000 17.082 40.147 88.166 -48.019 + 1500 17.883 48.926 95.274 -93.985 + 2000 18.194 57.953 100.466 -142.979 + 2400 18.395 65.271 103.801 -183.851 + =========== =========== =========== =========== =========== +""", +) + +entry( + index = 31, + label = "cycOOS", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {1,S} {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [4.05319, -0.00458038, 4.32509e-05, -7.36568e-08, 3.97671e-11, 19631.5, 7.5508], + Tmin = (10, 'K'), + Tmax = (616.814, 'K'), + ), + NASAPolynomial( + coeffs = [3.74301, 0.00630752, -4.81298e-06, 1.62255e-09, -2.00437e-13, 19500.9, 7.52857], + Tmin = (616.814, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (163.223, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (58.2013, 'J/(mol*K)'), + ), + shortDesc = u"""CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ""", + longDesc = +u""" +SMILES: O1OS1 + +calculated by alongd (xq1119, xc1070) at the CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ level of theory +frequencies calculated at M06-2x/cc-pVTZ + +Thermodynamics for cycOOS: + Enthalpy of formation (298 K) = 41.515 kcal/mol + Entropy of formation (298 K) = 60.861 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 9.747 41.534 60.926 23.256 + 400 10.821 42.564 63.882 17.011 + 500 11.633 43.689 66.389 10.495 + 600 12.160 44.881 68.560 3.745 + 800 12.832 47.385 72.158 -10.341 + 1000 13.234 49.996 75.069 -25.073 + 1500 13.585 56.727 80.522 -64.057 + 2000 13.671 63.540 84.442 -105.344 + 2400 13.788 69.031 86.945 -139.636 + =========== =========== =========== =========== =========== +""", +) + +entry( + index = 32, + label = "cycOOSS", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {1,S} {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.93391, 0.00383934, 4.67573e-05, -1.03421e-07, 6.33246e-11, 27935.9, 9.35695], + Tmin = (10, 'K'), + Tmax = (591.303, 'K'), + ), + NASAPolynomial( + coeffs = [5.28612, 0.0101553, -8.49195e-06, 3.09661e-09, -4.09322e-13, 27505.6, 1.2579], + Tmin = (591.303, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (232.245, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (83.1447, 'J/(mol*K)'), + ), + shortDesc = u"""CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ""", + longDesc = +u""" +SMILES: O1OSS1 + +calculated by alongd (xq1118, xc1069) at the CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ level of theory +frequencies calculated at M06-2x/cc-pVTZ + +Thermodynamics for cycOOSS: + Enthalpy of formation (298 K) = 58.656 kcal/mol + Entropy of formation (298 K) = 67.966 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 13.939 58.684 68.059 38.267 + 400 15.804 60.176 72.338 31.241 + 500 17.036 61.824 76.009 23.819 + 600 17.762 63.566 79.185 16.056 + 800 18.667 67.218 84.430 -0.327 + 1000 19.150 71.005 88.654 -17.649 + 1500 19.457 80.688 96.502 -64.065 + 2000 19.579 90.438 102.111 -113.784 + 2400 19.817 98.317 105.702 -155.367 + =========== =========== =========== =========== =========== +""", +) + +entry( + index = 33, + label = "NNS", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 N u0 p0 c+1 {1,T} {3,S} +3 S u0 p3 c-1 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.48496, 0.00087841, 1.61418e-05, -3.21583e-08, 1.89692e-11, 23801.9, 6.98879], + Tmin = (10, 'K'), + Tmax = (573.927, 'K'), + ), + NASAPolynomial( + coeffs = [3.41668, 0.00484707, -3.35932e-06, 1.09773e-09, -1.35956e-13, 23752.2, 6.77912], + Tmin = (573.927, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (197.894, 'kJ/mol'), + Cp0 = (29.1007, 'J/(mol*K)'), + CpInf = (54.0441, 'J/(mol*K)'), + ), + shortDesc = u"""CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ""", + longDesc = +u""" +SMILES: N#[N+][S-] + +calculated by alongd (xq1161, xc1074) at the CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ level of theory +frequencies calculated at M06-2x/cc-pVTZ + +Thermodynamics for NNS: + Enthalpy of formation (298 K) = 49.615 kcal/mol + Entropy of formation (298 K) = 54.798 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 8.916 49.633 54.857 33.176 + 400 9.631 50.562 57.523 27.552 + 500 10.185 51.554 59.735 21.686 + 600 10.602 52.594 61.630 15.616 + 800 11.229 54.781 64.772 2.963 + 1000 11.657 57.072 67.327 -10.254 + 1500 12.212 63.062 72.176 -45.202 + 2000 12.480 69.239 75.728 -82.218 + 2400 12.647 74.266 78.019 -112.980 + =========== =========== =========== =========== =========== +""", +) From 8802f4497ce610c683f01cbbfbeb99da5f5b27aa Mon Sep 17 00:00:00 2001 From: alongd Date: Wed, 14 Feb 2018 11:57:26 -0500 Subject: [PATCH 17/37] Fixed specificCollider in Sulfur/GlarborgMarshall kinetic library Added a specific collider syntax to SO2 + O (+N2) <=> SO3 (+N2) --- input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py index a8ebb3b440..6685cc44bd 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py @@ -866,7 +866,7 @@ entry( index = 79, - label = "SO2 + O + N2 <=> SO3 + N2", + label = "SO2 + O (+N2) <=> SO3 (+N2)", degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.7e+11, 'cm^6/(mol^2*s)'), n=0, Ea=(1689, 'cal/mol'), T0=(1, 'K')), From d5fa515c3ef3ea1e1a9292d49531e1caad5c5e75 Mon Sep 17 00:00:00 2001 From: alongd Date: Wed, 14 Feb 2018 11:57:51 -0500 Subject: [PATCH 18/37] Fixed S3 adjList in BurcatNS and SulfurGlarborgH2S thermo libraries --- input/thermo/libraries/BurcatNS.py | 6 +++--- input/thermo/libraries/SulfurGlarborgH2S.py | 6 +++--- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/input/thermo/libraries/BurcatNS.py b/input/thermo/libraries/BurcatNS.py index 300d9fa468..3ca36c905b 100644 --- a/input/thermo/libraries/BurcatNS.py +++ b/input/thermo/libraries/BurcatNS.py @@ -3784,9 +3784,9 @@ label = "S3", molecule = """ -1 S u0 p3 c-1 {2,S} -2 S u0 p1 c+1 {1,S} {3,D} -3 S u0 p2 c0 {2,D} +1 S u0 p1 c0 {2,D} {3,D} +2 S u0 p2 c0 {1,D} +3 S u0 p2 c0 {1,D} """, thermo = NASA( polynomials = [ diff --git a/input/thermo/libraries/SulfurGlarborgH2S.py b/input/thermo/libraries/SulfurGlarborgH2S.py index 1a97fc74e0..9131c38017 100644 --- a/input/thermo/libraries/SulfurGlarborgH2S.py +++ b/input/thermo/libraries/SulfurGlarborgH2S.py @@ -689,9 +689,9 @@ label = "S3", molecule = """ -1 S u0 p3 c-1 {2,S} -2 S u0 p1 c+1 {1,S} {3,D} -3 S u0 p2 c0 {2,D} +1 S u0 p1 c0 {2,D} {3,D} +2 S u0 p2 c0 {1,D} +3 S u0 p2 c0 {1,D} """, thermo = NASA( polynomials = [ From 46abff9d501c57b8d1745780e1e519475b564e1f Mon Sep 17 00:00:00 2001 From: alongd Date: Wed, 14 Feb 2018 11:58:55 -0500 Subject: [PATCH 19/37] Added the SulfurHaynes thermo library For H2S oxidation doi: 10.1016/j.proci.2012.05.083 --- input/thermo/libraries/SulfurHaynes.py | 740 +++++++++++++++++++++++++ 1 file changed, 740 insertions(+) create mode 100644 input/thermo/libraries/SulfurHaynes.py diff --git a/input/thermo/libraries/SulfurHaynes.py b/input/thermo/libraries/SulfurHaynes.py new file mode 100644 index 0000000000..dc0ba6ceb4 --- /dev/null +++ b/input/thermo/libraries/SulfurHaynes.py @@ -0,0 +1,740 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "SulfurHaynes" +shortDesc = u"H2S oxidation" +longDesc = u""" +Taken from: +Chenlai (Ryan) Zhou, Karina Sendt, Brian S. Haynes +Proceedings of the Combustion Institute 2013, 34(1), 625-632 +doi: 10.1016/j.proci.2012.05.083 + +legend: +Leeds: Leeds University Sulphur Mechanism, version 5.2 +Burcat: A. Burcat, B. Ruscic, Ideal Gas Thermochemical Database with Updates from Active Thermochemical Tables +Sendt: K. Sendt, B.S. Haynes, J. Phys. Chem. A 109 (2005) 8180–8186; K. Sendt, M. Jazbec, B.S. Haynes, Proc. Combust. Inst. 29 (2003) 2439–2446 +G3: C. Zhou, Kinetic Study of The Oxidation of Hydrogen Sulfide, Ph.D. thesis, The University of Sydney, 2009 +""" + +entry( + index = 1, + label = "S", + molecule = +""" +multiplicity 3 +1 S u2 p2 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.18733,-0.00159578,2.00553e-06,-1.50708e-09,4.93128e-13,32422.6,2.41444], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.90215,-0.000548455,2.76458e-07,-5.01711e-11,3.15069e-15,32494.2,3.83847], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Leeds""", +) + +entry( + index = 2, + label = "SH", + molecule = +""" +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.13333,-0.000378789,-2.77785e-06,5.37011e-09,-2.39401e-12,16027.7,0.161154], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.05381,0.00125888,-4.24917e-07,6.92959e-11,-4.28169e-15,16351.3,5.97355], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H298 is taken from R.C. Shiell, X.K. Hu, Q.J. Hu, J.W. Hepburn, J. Phys. Chem. A 104 (2000) 4339–4342 +""", +) + +entry( + index = 3, + label = "H2S", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.07103,0.00557826,-1.03097e-05,1.20195e-08,-4.83837e-12,-3559.83,5.93523], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.88315,0.00382783,-1.4234e-06,2.498e-10,-1.66027e-14,-3480.74,7.25816], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Leeds""", +) + +entry( + index = 4, + label = "SO", + molecule = +""" +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.0804,0.00180311,6.70502e-07,-2.06901e-09,8.51466e-13,-398.616,8.58103], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.02108,0.000258486,8.94814e-08,-3.58014e-11,3.22843e-15,-711.962,3.45252], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Leeds""", +) + +entry( + index = 5, + label = "SO(S)", + molecule = +""" +1 S u0 p2 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.0804,0.00180311,6.70502e-07,-2.06901e-09,8.51466e-13,9825.1,8.58103], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.02108,0.000258486,8.94814e-08,-3.58014e-11,3.22843e-15,9511.76,3.45252], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""G3""", +) + +entry( + index = 6, + label = "SO2", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.91144,0.00810302,-6.90671e-06,3.32902e-09,-8.77712e-13,-36878.8,11.1174], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.2545,0.00197854,-8.20423e-07,1.57638e-10,-1.12045e-14,-37568.9,-1.14606], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Leeds""", +) + +entry( + index = 7, + label = "SO3", + molecule = +""" +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.57528,0.0151509,-1.22987e-05,4.24026e-09,-5.26681e-13,-48944.1,12.1951], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.05067,0.00324656,-1.4089e-06,2.72154e-10,-1.94236e-14,-50206.7,-11.0644], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Leeds""", +) + +entry( + index = 8, + label = "HSO2", + molecule = +""" +multiplicity 2 +1 S u1 p0 c0 {2,D} {3,D} {4,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.56274,0.0206914,-2.31121e-05,1.26702e-08,-2.72742e-12,-18214.8,17.5568], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.56274,0.0206914,-2.31121e-05,1.26702e-08,-2.72742e-12,-18214.8,17.5568], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""Leeds""", +) + +entry( + index = 9, + label = "HOSO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[9.60147,-0.0253593,6.76829e-05,-6.34954e-08,1.95894e-11,-31254,-15.6741], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.60147,-0.0253593,6.76829e-05,-6.34954e-08,1.95894e-11,-31254,-15.6741], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""Leeds""", +) + +entry( + index = 10, + label = "HSOO", + molecule = +""" +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.0464,0.0152114,-1.84763e-05,1.13862e-08,-2.72422e-12,14807.4,12.8748], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.87948,0.0045858,-2.93622e-06,1.10178e-09,-1.86219e-13,14170.6,-1.04623], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H298 from C. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A 113 (2009) 2975–2981 +""", +) + +entry( + index = 11, + label = "HOSO2", + molecule = +""" +multiplicity 2 +1 S u0 p1 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[7.62277,-0.00419909,3.52055e-05,-4.12715e-08,1.40007e-11,-46947.8,-7.80788], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.62277,-0.00419909,3.52055e-05,-4.12715e-08,1.40007e-11,-46947.8,-7.80788], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""Leeds""", +) + +entry( + index = 12, + label = "S2", + molecule = +""" +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 S u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.87737,0.00500301,-6.04371e-06,3.04739e-09,-3.87018e-13,14434.2,9.79874], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.8325,0.000888971,-2.59081e-07,3.63847e-11,-1.72606e-15,14283.6,5.33001], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Burcat""", +) + +entry( + index = 13, + label = "S3", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,D} +2 S u0 p2 c0 {1,D} +3 S u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.67426,0.0185726,-3.39241e-05,2.89518e-08,-9.41516e-12,16032,13.727], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.53302,0.000489117,-1.9412e-07,3.34257e-11,-2.09107e-15,15318.7,-4.42378], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Burcat""", +) + +entry( + index = 14, + label = "S4", + molecule = +""" +1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {1,S} {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.62124,0.0369694,-6.92244e-05,6.03241e-08,-1.99529e-11,14688,17.6312], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.12782,0.000913784,-3.62719e-07,6.24637e-11,-3.90795e-15,13330.9,-17.4976], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Burcat""", +) + +entry( + index = 15, + label = "S5", + molecule = +""" +1 S u0 p2 c0 {2,S} {5,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {1,S} {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.27621,0.0432968,-8.47663e-05,8.12574e-08,-2.97794e-11,13696.5,14.1197], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[13.3326,0.000209783,-3.36432e-07,8.53312e-11,-6.48295e-15,11378.8,-34.8612], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Burcat""", +) + +entry( + index = 16, + label = "S6", + molecule = +""" +1 S u0 p2 c0 {2,S} {6,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {4,S} {6,S} +6 S u0 p2 c0 {1,S} {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.69716,0.0686819,-0.000143788,1.35427e-07,-4.71806e-11,9353.5,12.4775], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[13.4044,0.00342127,-1.12816e-06,1.4642e-10,-6.61286e-15,8108.61,-34.2546], Tmin=(1000,'K'), Tmax=(2500,'K')), + ], + Tmin = (200,'K'), + Tmax = (2500,'K'), + ), + shortDesc = u"""Burcat""", +) + +entry( + index = 17, + label = "S7", + molecule = +""" +1 S u0 p2 c0 {2,S} {7,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {4,S} {6,S} +6 S u0 p2 c0 {5,S} {7,S} +7 S u0 p2 c0 {1,S} {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.91733,0.082965,-0.000173743,1.63959e-07,-5.74388e-11,10138,13.7222], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[17.8534,0.00121114,-4.83082e-07,8.34577e-11,-5.23295e-15,7807.77,-54.0619], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Burcat""", +) + +entry( + index = 18, + label = "S8", + molecule = +""" +1 S u0 p2 c0 {2,S} {8,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {4,S} {6,S} +6 S u0 p2 c0 {5,S} {7,S} +7 S u0 p2 c0 {6,S} {8,S} +8 S u0 p2 c0 {1,S} {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.13158,0.0943299,-0.000205776,2.05748e-07,-7.51844e-11,8203.19,7.83537], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[20.4308,0.00518093,-2.91895e-06,5.97575e-10,-4.13758e-14,5118.43,-67.4373], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Burcat""", +) + +entry( + index = 19, + label = "HSO", + molecule = +""" +multiplicity 2 +1 S u1 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.69499,0.00852437,-9.6799e-06,6.24322e-09,-1.68282e-12,-3724.66,11.6328], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.27129,0.00544982,-3.73779e-06,1.30021e-09,-1.83114e-13,-3808.55,9.02815], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H298 taken from P.A. Denis, Chem. Phys. Lett. 402 (2005)289–293 +""", +) + +entry( + index = 20, + label = "HOS", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.63737,0.00789119,-8.11726e-06,4.24834e-09,-8.57901e-13,-1890.59,11.7097], Tmin=(298,'K'), Tmax=(1442,'K')), + NASAPolynomial(coeffs=[2.63737,0.00789119,-8.11726e-06,4.24834e-09,-8.57901e-13,-1890.59,11.7097], Tmin=(1442,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H298 taken from P.A. Denis, Chem. Phys. Lett. 402 (2005)289–293 +""", +) + +entry( + index = 21, + label = "HSOH", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.56764,0.0113805,-5.86673e-06,-5.947e-10,8.74383e-13,-15571.3,11.7664], Tmin=(298,'K'), Tmax=(1388,'K')), + NASAPolynomial(coeffs=[2.56764,0.0113805,-5.86673e-06,-5.947e-10,8.74383e-13,-15571.3,11.7664], Tmin=(1388,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Leeds""", +) + +entry( + index = 22, + label = "HSS", + molecule = +""" +multiplicity 2 +1 S u1 p1 c0 {2,D} {3,S} +2 S u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.81672,0.010397,-1.55535e-05,1.24198e-08,-3.90835e-12,11815.7,12.1144], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.59076,0.00498507,-3.43046e-06,1.19342e-09,-1.67403e-13,11765,8.92476], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""Sendt""", +) + +entry( + index = 23, + label = "HSSO", + molecule = +""" +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.70485,0.0232127,-3.77895e-05,3.04179e-08,-9.47692e-12,-5528.11,13.6259], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.11859,0.00559523,-3.70627e-06,1.22525e-09,-1.6279e-13,-6058.87,-1.97721], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""G3""", +) + +entry( + index = 24, + label = "HSSH", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.07852,0.0194743,-2.93966e-05,2.37296e-08,-7.52058e-12,596.292,14.4742], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.69311,0.00601994,-3.01832e-06,7.52298e-10,-7.91533e-14,172.18,2.47729], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""Sendt""", +) + +entry( + index = 25, + label = "SSO2", + molecule = +""" +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 S u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.80169,0.0199919,-2.56401e-05,1.6556e-08,-4.3362e-12,-22022.6,13.4189], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.34281,0.00605028,-4.24572e-06,1.40853e-09,-1.81318e-13,-22768.5,-3.78738], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""G3""", +) + +entry( + index = 26, + label = "HSSO2", + molecule = +""" +multiplicity 2 +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 S u1 p1 c0 {1,D} {5,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.49857,0.0250749,-3.40614e-05,2.40531e-08,-6.85627e-12,-22479.4,10.9552], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.76282,0.00702637,-4.08429e-06,1.1246e-09,-1.18489e-13,-23327.2,-9.48284], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""G3""", +) + +entry( + index = 27, + label = "OSSO", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,D} +2 S u0 p1 c0 {1,D} {4,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.27684,0.0171764,-2.30032e-05,1.50851e-08,-3.93336e-12,-16027.6,7.31095], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.06933,0.00278601,-1.65788e-06,4.55717e-10,-4.76688e-14,-16859.8,-11.2638], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""G3""", +) + +entry( + index = 28, + label = "VDW1", + molecule = +""" +1 S u0 p1 c0 {3,D} {4,D} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[8.13179,0.00832445,-2.04192e-06,-2.95154e-09,1.78217e-12,-68828.7,-6.98379], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.1262,0.00357133,-7.13009e-09,-5.82223e-10,1.37376e-13,-69388.2,-17.4037], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Sendt""", +) + +entry( + index = 29, + label = "H2S2O2", + molecule = +""" +1 S u0 p1 c0 {2,S} {3,S} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 S u0 p2 c0 {1,S} {6,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.828112,0.0474478,-6.95648e-05,4.87812e-08,-1.32222e-11,-36928.8,22.9903], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.6213,0.00343806,-5.74448e-07,-3.13293e-10,1.00662e-13,-39104.8,-29.0177], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Sendt""", +) + +entry( + index = 30, + label = "S2O", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 S u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.89888,0.0115444,-1.46502e-05,9.19412e-09,-2.31495e-12,-8193.13,12.6536], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.69256,0.00142824,-3.95224e-07,-9.64671e-11,4.47355e-14,-8829.71,-1.14896], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Sendt""", +) + +entry( + index = 31, + label = "H2S3O", + molecule = +""" +1 S u0 p1 c0 {2,S} {3,S} {4,D} +2 S u0 p2 c0 {1,S} {5,S} +3 S u0 p2 c0 {1,S} {6,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67805,0.0407191,-6.6799e-05,5.28547e-08,-1.60811e-11,-11398,9.98571], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.8514,0.00333851,-6.86563e-07,-2.026e-10,7.4778e-14,-12885.3,-28.5027], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Sendt""", +) + +entry( + index = 32, + label = "HSSSOH", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {5,S} +4 S u0 p2 c0 {2,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.93988,0.0405696,-6.59919e-05,5.33283e-08,-1.67311e-11,-16302.9,14.9845], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.0809,0.00373388,-2.44411e-07,-6.13454e-10,1.6465e-13,-17835.6,-23.5332], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Sendt""", +) + +entry( + index = 33, + label = "O3", + molecule = +""" +1 O u0 p1 c+1 {2,S} {3,D} +2 O u0 p3 c-1 {1,S} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.40738,0.00205379,1.38486e-05,-2.23312e-08,9.76073e-12,15864.5,8.28248], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[12.3303,-0.0119325,7.98741e-06,-1.77195e-09,1.26076e-13,12675.6,-40.8823], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Burcat""", +) From 681fafacd1a64e2b7165e80953fdd9e99d6c655d Mon Sep 17 00:00:00 2001 From: alongd Date: Wed, 14 Feb 2018 11:59:29 -0500 Subject: [PATCH 20/37] Added the kinetic N-S_interactions library a spin-off of SOx --- .../libraries/N-S_interactions/dictionary.txt | 53 +++++++++ .../libraries/N-S_interactions/reactions.py | 112 ++++++++++++++++++ 2 files changed, 165 insertions(+) create mode 100644 input/kinetics/libraries/N-S_interactions/dictionary.txt create mode 100644 input/kinetics/libraries/N-S_interactions/reactions.py diff --git a/input/kinetics/libraries/N-S_interactions/dictionary.txt b/input/kinetics/libraries/N-S_interactions/dictionary.txt new file mode 100644 index 0000000000..aaa5aedeff --- /dev/null +++ b/input/kinetics/libraries/N-S_interactions/dictionary.txt @@ -0,0 +1,53 @@ +NS +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 S u0 p2 c0 {1,D} + +NO2 +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +SO2 +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +NO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +SO3 +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} + +S +multiplicity 3 +1 S u2 p2 c0 + +SO +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +SNO +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} + +N +multiplicity 4 +1 N u3 p1 c0 + +O +multiplicity 3 +1 O u2 p2 c0 diff --git a/input/kinetics/libraries/N-S_interactions/reactions.py b/input/kinetics/libraries/N-S_interactions/reactions.py new file mode 100644 index 0000000000..5ff14e9ef9 --- /dev/null +++ b/input/kinetics/libraries/N-S_interactions/reactions.py @@ -0,0 +1,112 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "N-S_interactions" +shortDesc = u"N-S_interactions" +longDesc =u""" +This library includes important nitrogen-sulfur interactions +Prepared by Alon Grinberg Dana + +Reference legend: +[Marshall2004] A. Goumri, D.D. Shao, P. Marshall, J. Chem. Phys., 2004, 121, 9999, doi: 10.1063/1.1806419 +[Marshall2012] K.M. Thompson, Y. Gao, P. Marshall, Int. J. Chem. Kin., 2012, 44(1), 90-99, doi: 10.1002/kin.20612 +[Palmer1977] H. Freund, H.B. Palmer, Int. J. Chem. Kin., 1977, 9(6), 887-905, doi: 10.1002/kin.550090605 +[Pilling2002a] M.A. Blitz, K.W. McKee, M.J. Pilling, J. Phys. Chem. A, 2002, 106(36), 8406-8410, doi: 10.1021/jp025508y +[Roth1996b] D. Woiki, P. Roth, Symposium (International) on Combustion, 1996, 26(1), 583-588, doi: 10.1016/S0082-0784(96)80263-3 +""" + +entry( + index = 1, + label = "NS + NO2 <=> N2 + SO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.55e+13, 'cm^3/(mol*s)'), n=-1.10, Ea=(0, 'cal/mol'), T0=(295, 'K')), + shortDesc = u"""[Pilling2002a]""", + longDesc = +u""" +Part of the "SOx-NOx" direct interactions subset +calculations done at the BD-(T)//B3LYP/6-31G++ level of theory +""", +) + +entry( + index = 2, + label = "NO2 + SO2 <=> NO + SO3", + degeneracy = 1, + kinetics = Arrhenius(A=(6.31e+12, 'cm^3/(mol*s)'), n=0, Ea=(53700, 'cal/mol'), T0=(1, 'K'), + Tmin=(700, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Palmer1977]""", + longDesc = +u""" +Part of the "SOx-NOx" direct interactions subset +T range: 700-2000 K +Shock tube measurement +Also given by [doi: 10.1016/S0010-2180(71)80077-9] for 700-1200 K +""", +) + +entry( + index = 3, + label = "NO2 + S <=> SO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.14e+13, 'cm^3/(mol*s)'), n=0, Ea=(-980, 'cal/mol'), T0=(1, 'K'), + Tmin=(292, 'K'), Tmax=(656, 'K')), + shortDesc = u"""[Marshall2012]""", + longDesc = +u""" +Part of the "SOx-NOx" direct interactions subset +T range: 292-656 K +Experimentally measured, and PES verified using QCISD/6-311G(d,p) +""", +) + +entry( + index = 4, + label = "S + NO <=> SNO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.24, Ea=(0, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(800, 'K')), + arrheniusLow = Arrhenius(A=(2.25e+15, 'cm^6/(mol^2*s)'), n=0, Ea=(-1868, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(800, 'K')), + alpha=0.22, T3=(7445, 'K'), T1=(1e-30, 'K'), efficiencies={}), + shortDesc = u"""[Marshall2004]""", + longDesc = +u""" +Part of the "SOx-NOx" direct interactions subset +T range: 300-800 K +Experimentally measured, and PES verified using CBS-QB3 +Added as a training reaction to Birad_R_Recombination +""", +) + +entry( + index = 5, + label = "S + NO <=> SO + N", + degeneracy = 1, + kinetics = Arrhenius(A=(1.08e+14, 'cm^3/(mol*s)'), n=0, Ea=(40100, 'cal/mol'), T0=(1, 'K'), + Tmin=(2420, 'K'), Tmax=(3870, 'K')), + shortDesc = u"""[Roth1996b]""", + longDesc = +u""" +Part of the "SOx-NOx" direct interactions subset +T range: 2420-3870 K +Shock tube +The overall rate "S + NO <=> products" was determined, and the branching ratio for SO + N products is 80%-95%. +A branching ratio of 90% was ASSUMED here. +""", +) + +entry( + index = 6, + label = "S + NO <=> NS + O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(40100, 'cal/mol'), T0=(1, 'K'), + Tmin=(2420, 'K'), Tmax=(3870, 'K')), + shortDesc = u"""[Roth1996b]""", + longDesc = +u""" +Part of the "SOx-NOx" direct interactions subset +T range: 2420-3870 K +Shock tube +The overall rate "S + NO <=> products" was determined, and the branching ratio for NS + O products is 5%-20%. +A branching ratio of 10% was ASSUMED here. +""", +) From 0ee67d512cfc0358e783c31fa727995d222aaa00 Mon Sep 17 00:00:00 2001 From: alongd Date: Sat, 17 Feb 2018 20:22:01 -0500 Subject: [PATCH 21/37] Globally forbidding S2O2, SOO2, SO2O2, N2SH, SO3(T) --- input/forbiddenStructures.py | 145 ++++++++++++++++++++++++++++++++--- 1 file changed, 136 insertions(+), 9 deletions(-) diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index 9ce2030f71..7f4ee82bd6 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -53,7 +53,7 @@ entry( label = "C_quintet", - group = + molecule = """ 1 C u4 p0 """, @@ -483,9 +483,9 @@ entry( label = "CO_birad", - group = + species = """ -multiplicity [3] +multiplicity 3 1 C u2 p0 c0 {2,D} 2 O u0 p2 c0 {1,D} """, @@ -501,9 +501,9 @@ entry( label = "CS_birad", - group = + species = """ -multiplicity [3] +multiplicity 3 1 C u2 p0 c0 {2,D} 2 S u0 p2 c0 {1,D} """, @@ -519,11 +519,11 @@ entry( label = "[N][N]", - group = + species = """ -multiplicity [5] -1 N u2 p0 c0 {2,S} -2 N u2 p0 c0 {1,S} +multiplicity 5 +1 N u2 p1 c0 {2,S} +2 N u2 p1 c0 {1,S} """, shortDesc = u"""""", longDesc = @@ -531,3 +531,130 @@ N#N can be excited to [N]=[N], but we shouldn't allow it to reach [N][N] """, ) + +entry( + label = "SOO2", + species = +""" +multiplicity 3 +1 S u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u1 p2 c0 {1,S} +4 O u1 p2 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +The SO--O2 complex isn't a sable species (i.e., its geometry cannot be optimized with a reasonable SO--OO bond length), +yet it is predicted by RMG, e.g, by R_Recombination of [S][O] and [O][O]. + +Another resonance structure of it which is forbidden as well via this entry is: +multiplicity 3 +1 S u1 p1 c0 {2,S} {3,D} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,D} +4 O u1 p2 c0 {2,S} +""", +) + +entry( + label = "SO2O2", + species = +""" +multiplicity 3 +1 S u0 p1 c0 {2,S} {3,S} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 O u1 p2 c0 {1,S} +4 O u0 p2 c0 {1,D} +5 O u1 p2 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +The SO2--O2 complex isn't a sable species (i.e., its geometry cannot be optimized with a reasonable O2S--OO bond length), +yet it is predicted by RMG, e.g, by R_Addition_Multiple_Bond of O=S=O and [O][O]. +Also, it is described as a TS in doi: 10.1021/jp067499p (Fig. 1 structure 5, Fig. 2) + +Another resonance structure of it which is forbidden as well via this entry is: +multiplicity 3 +1 S u1 p0 c0 {2,S} {3,D} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +5 O u1 p2 c0 {2,S} +""", +) + +entry( + label = "S2O2", + species = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 O u1 p2 c0 {1,S} +4 S u1 p2 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +The S2--O2 complex isn't a sable species (has an imaginary frequency), +yet it is predicted by RMG, e.g, by R_Recombination of [S][S] and [O][O]. + +Another resonance structure of it which is forbidden as well via this entry is: +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 S u1 p1 c0 {1,S} {4,D} +3 O u1 p2 c0 {1,S} +4 S u0 p2 c0 {2,D} +""", +) + +entry( + label = "N2SH", + species = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,D} {3,D} +2 S u1 p1 c0 {1,D} {4,S} +3 N u0 p2 c-1 {1,D} +4 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +The S2--SH complex isn't a sable species (i.e., its geometry cannot be optimized with a reasonable NN--SH bond length), +yet it is predicted by RMG, e.g, by R_Addition_Multiple_Bond of [SH] to N#N. + +Other resonance structures of it which are forbidden as well via this entry are: +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,D} +2 S u0 p2 c0 {1,S} {4,S} +3 N u1 p1 c0 {1,D} +4 H u0 p0 c0 {2,S} + +multiplicity 2 +1 N u1 p0 c+1 {2,S} {3,D} +2 S u0 p2 c0 {1,S} {4,S} +3 N u0 p2 c-1 {1,D} +4 H u0 p0 c0 {2,S} +""", +) + +entry( + label = "SO3(T)", + species = +""" +multiplicity 3 +1 O u0 p2 c0 {2,D} +2 S u1 p0 c0 {1,D} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u1 p2 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +The geometry of SO3(T) could not be stabilized at either B3LYP/6-311G(2d,d,p) nor M06-2x +without getting negative frequency/ies. +""", +) From c771c680dc02c747059fe7a5817333e763d9363b Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 23 Feb 2018 15:38:50 -0500 Subject: [PATCH 22/37] Removed H_Abs training reaction HSS+H=H2+S2 Which is determined in a PDep network, and doesn't represent the high-P rate Also corrected training reaction sources --- .../H_Abstraction/training/reactions.py | 74 ++++++++----------- 1 file changed, 30 insertions(+), 44 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index b3ff8659e6..1a02bcf890 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -2172,7 +2172,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(1.48e+22, 'cm^3/(mol*s)'), n=-3.37, Ea=(5429, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" k8 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 @@ -2187,7 +2187,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(1.61e+08, 'cm^3/(mol*s)'), n=1.25, Ea=(24443, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" k13 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 @@ -2202,7 +2202,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(1.60e+14, 'cm^3/(mol*s)'), n=0, Ea=(25138, 'cal/mol'), T0=(1, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805 @@ -2215,7 +2215,7 @@ degeneracy = 4, kinetics = Arrhenius(A=(6.44e+01, 'cm^3/(mol*s)'), n=3.16, Ea=(30488, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" P. Raghunath, Y.H. Lin, M.C. Lin, Computational and Theoretical Chemistry, 2014, 1046, 73-80, doi: 10.1016/j.comptc.2014.07.011 @@ -2230,7 +2230,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(1.04e+05, 'cm^3/(mol*s)'), n=2.48, Ea=(-1886, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" k7 in: S. Xu, M.C. Lin, J. Phys. Chem. A, 2007, 111, 6730-6740, doi: 10.1021/jp069038+ @@ -2244,7 +2244,7 @@ degeneracy = 3, kinetics = Arrhenius(A=(1.04e+07, 'cm^3/(mol*s)'), n=1.73, Ea=(56544, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" A.M. Mebel, E.W.G. Diau, M.C. Lin, K.Morokuma, J. Phys. Chem., 1996, 100, 7517-7525, doi: 10.1021/jp953644f @@ -2259,7 +2259,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(3.23e+05, 'cm^3/(mol*s)'), n=2.23, Ea=(7168, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 @@ -2274,7 +2274,7 @@ degeneracy = 4, kinetics = Arrhenius(A=(1.36e+04, 'cm^3/(mol*s)'), n=2.87, Ea=(10691, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 @@ -2289,7 +2289,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(2.62e+13, 'cm^3/(mol*s)'), n=0, Ea=(16846, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 @@ -2306,7 +2306,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(3.5e+07, 'cm^3/(mol*s)'), n=1.94, Ea=(904, 'cal/mol'), T0=(1, 'K'), Tmin = (190, 'K'), Tmax = (2237, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: SOx""", longDesc = u""" J. Peng, X. Hu, P. Marshall, J. Phys. Chem. A, 1999, 103, 5307-5311, doi: 10.1021/jp984242l @@ -2321,7 +2321,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(3.7e+06, 'cm^3/(mol*s)'), n=2.297, Ea=(9010, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: SOx""", longDesc = u""" C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2008, 112, 3239-3247, doi: 10.1021/jp710488d @@ -2335,7 +2335,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(1.58e+14, 'cm^3/(mol*s)'), n=0, Ea=(19700, 'cal/mol'), T0=(1, 'K'), Tmin = (2740, 'K'), Tmax = (3570, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: SOx""", longDesc = u""" Shock Tube @@ -2349,7 +2349,7 @@ degeneracy = 4, kinetics = Arrhenius(A=(2.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(19910, 'cal/mol'), T0=(1, 'K'), Tmin = (830, 'K'), Tmax = (2500, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: SOx""", longDesc = u""" K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i @@ -2364,7 +2364,7 @@ degeneracy = 6, kinetics = Arrhenius(A=(1.23e+14, 'cm^3/(mol*s)'), n=0, Ea=(14750, 'cal/mol'), T0=(1, 'K'), Tmin = (830, 'K'), Tmax = (2500, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: SOx""", longDesc = u""" K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i @@ -2373,27 +2373,13 @@ """, ) -entry( - index = 1041, - label = "H + HSS_r12 <=> H2_p + S2_p1", - degeneracy = 1, - kinetics = Arrhenius(A=(1.23e+08, 'cm^3/(mol*s)'), n=1.653, Ea=(-1105, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", - longDesc = -u""" -K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 -TST -""", -) - entry( index = 1042, label = "S_rad + HSS_r12 <=> SH_p1 + S2_p1", degeneracy = 1, kinetics = Arrhenius(A=(4.17e+06, 'cm^3/(mol*s)'), n=2.200, Ea=(-600, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: SOx""", longDesc = u""" K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 @@ -2407,7 +2393,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(9.56e+00, 'cm^3/(mol*s)'), n=3.370, Ea=(-1672, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: SOx""", longDesc = u""" K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 @@ -2421,7 +2407,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(9.56e+00, 'cm^3/(mol*s)'), n=3.370, Ea=(-1672, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: SOx""", longDesc = u""" K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 @@ -2435,7 +2421,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(6.40e+03, 'cm^3/(mol*s)'), n=2.980, Ea=(-1480, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: SOx""", longDesc = u""" K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 @@ -2449,7 +2435,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(6.40e+03, 'cm^3/(mol*s)'), n=2.980, Ea=(-1480, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: SOx""", longDesc = u""" K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 @@ -2463,7 +2449,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=1.55, Ea=(6614, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3500, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60-66, doi: 10.1021/jp962286t @@ -2477,7 +2463,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(4.46e+11, 'cm^3/(mol*s)'), n=0.720, Ea=(655, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" M.R. Soto, M. Page, J. Chem. Phys., 1992, 97, 7287, doi: 10.1063/1.463501 @@ -2491,7 +2477,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(5.56e+08, 'cm^3/(mol*s)'), n=1.53, Ea=(16400, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" J.W. Boughton, S. Kristyan, M.C. Lin, Chemical Physics, 1997, 214(2-3), 219-227, doi: 10.1016/S0301-0104(96)00313-8 @@ -2505,7 +2491,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(5.83e-01, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2004, 36(4), 205-215, doi: 10.1002/kin.10178 @@ -2519,7 +2505,7 @@ degeneracy = 4, kinetics = Arrhenius(A=(1.42e-7, 'cm^3/(mol*s)'), n=5.64, Ea=(9221, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2003, 35(5), 184-190, doi: 10.1002/kin.10115 @@ -2534,7 +2520,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(8.73e+00, 'cm^3/(mol*s)'), n=3.50, Ea=(-1667, 'cal/mol'), T0=(1, 'K'), Tmin = (750, 'K'), Tmax = (1500, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" W.S. Xia, M.C. Lin, J. Chem. Phys., 2001, 114, 4522-4532, doi: 10.1063/1.1337061 @@ -2548,7 +2534,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(2.0e+08, 'cm^3/(mol*s)'), n=1.47, Ea=(7550, 'cal/mol'), T0=(1, 'K'), Tmin = (500, 'K'), Tmax = (2500, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 @@ -2562,7 +2548,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(3.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(24600, 'cal/mol'), T0=(1, 'K'), Tmin = (500, 'K'), Tmax = (2500, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 @@ -2576,7 +2562,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(3.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(24600, 'cal/mol'), T0=(1, 'K'), Tmin = (298, 'K'), Tmax = (2840, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 @@ -2590,7 +2576,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(1.39e+08, 'cm^3/(mol*s)'), n=1.729, Ea=(986, 'cal/mol'), T0=(1, 'K'), Tmin = (250, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: SOx""", longDesc = u""" WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a @@ -2605,7 +2591,7 @@ degeneracy = 3, kinetics = Arrhenius(A=(4.16e+03, 'cm^3/(mol*s)'), n=2.925, Ea=(4747, 'cal/mol'), T0=(1, 'K'), Tmin = (250, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: SOx""", longDesc = u""" WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a From 15d1e655987bb8cd163d45b6e6d788dc084d492d Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 23 Feb 2018 15:39:28 -0500 Subject: [PATCH 23/37] Added R_Rec training reactions on the HSSH surface C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2009, 113, 8299-8306, doi: 10.1021/jp903185k Also corrected training reactions sources --- .../R_Recombination/training/dictionary.txt | 12 +++-- .../R_Recombination/training/reactions.py | 46 +++++++++++++++---- 2 files changed, 47 insertions(+), 11 deletions(-) diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index 37a9a80ad9..b8b4bc1414 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -321,9 +321,9 @@ multiplicity 3 HSS multiplicity 2 -1 S u0 p2 c0 {2,S} {3,S} -2 S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} +1 S u0 p2 c0 {2,S} {3,S} +2 * S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} HSSH 1 S u0 p2 c0 {2,S} {3,S} @@ -331,6 +331,12 @@ HSSH 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} +H2SS +1 S u0 p1 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 S u0 p2 c0 {1,D} + HOONO 1 O u0 p2 c0 {2,S} {5,S} 2 O u0 p2 c0 {1,S} {3,S} diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 865cede4c2..ffbc27b6d5 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -203,7 +203,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(5.88e+24, 's^-1'), n=-2.35, Ea=(62398, 'cal/mol'), T0=(1, 'K'), Tmin = (500, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" R.S. Zhu, P. Raghunath, M.C. Lin, J. Phys. Chem. A, 2013, 117, 7308-7313, doi: 10.1021/jp401148q @@ -277,7 +277,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(7.90e+22, 's^-1'), n=-2.18, Ea=(41930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" R.S. Zhu, P. Raghunath, M.C. Lin, J. Phys. Chem. A, 2013, 117, 7308-7313, doi: 10.1021/jp401148q @@ -294,7 +294,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(1.010e+09, 'cm^3/(mol*s)'), n=0, Ea=(-34691, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" See Table 1 on p. 2397 in L.V Moskaleva, M.C. Lin, Proceedings of the Combustion Institute, 2000, 28(2), 2393-2401, doi: 10.1016/S0082-0784(00)80652-9 @@ -308,7 +308,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(4.41e+18, 's^-1'), n=-1.07, Ea=(7750, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: SOx""", longDesc = u""" A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103(51), 11328–11335 doi: 10.1021/jp9924070 @@ -329,7 +329,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=-0.24, Ea=(-200, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" R.S. Zhu, M.C. Lin, J. Chem. Phys., 2003, 119, 10667, doi: 10.1063/1.1619373 @@ -366,7 +366,7 @@ degeneracy = 1, rank = 2, kinetics = Arrhenius(A=(1.57e+21, 's^-1'), n=-1.04, Ea=(66565, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 @@ -389,7 +389,7 @@ degeneracy = 1, rank = 2, kinetics = Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" S.J. Klippenstein, L.B. Harding, Proc. Comb. Inst., 2009, 32, 149-155, doi: 10.1016/j.proci.2008.06.135 @@ -408,7 +408,7 @@ degeneracy = 1, rank = 2, kinetics = Arrhenius(A=(7.00e+11, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: NOx""", longDesc = u""" S.J. Klippenstein, L.B. Harding, Proc. Comb. Inst., 2009, 32, 149-155, doi: 10.1016/j.proci.2008.06.135 @@ -481,3 +481,33 @@ Calculated at the QCISD(T)/CBS//B3LYP/6-311++G(d,p) level """, ) + +entry( + index = 41, + label = "HSSH <=> SH + SH", + degeneracy = 1, + rank = 2, + kinetics = Arrhenius(A=(1.59e+18, 'cm^3/(mol*s)'), n=-0.957, Ea=(267, 'kJ/mol'), T0=(1, 'K')), + shortDesc = u"""Sendt2009b""", + longDesc = +u""" +C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2009, 113, 8299-8306, doi: 10.1021/jp903185k +Table 1, R2 +calculations done at the MRCI/aug-cc-pV(Q+d)Z//CASSCF/cc-pVTZ level of theory +""", +) + +entry( + index = 42, + label = "HSSH <=> HSS + H", + degeneracy = 2, + rank = 2, + kinetics = Arrhenius(A=(4.70e+17, 'cm^3/(mol*s)'), n=-0.076, Ea=(310, 'kJ/mol'), T0=(1, 'K')), + shortDesc = u"""Sendt2009b""", + longDesc = +u""" +C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2009, 113, 8299-8306, doi: 10.1021/jp903185k +Table 1, R3 +calculations done at the MRCI/aug-cc-pV(Q+d)Z//CASSCF/cc-pVTZ level of theory +""", +) From 52b5bccd8ae40f3b8b408333645ffa32cf2796ea Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 23 Feb 2018 15:44:34 -0500 Subject: [PATCH 24/37] Refactored kinetic library HSSH_1bar Originally this library consisted of two rates as duplicate reactions for "H2S + S <=> SH + SH" Now this library has the same reaction in a MultiArrhenius form, and two other HSS+H reactions on the same surface were added, each also has a PDep route with a rate given at 1 bar. --- .../Sulfur/H2S+S=2SH_1bar/dictionary.txt | 13 --- .../Sulfur/H2S+S=2SH_1bar/reactions.py | 55 ------------ .../libraries/Sulfur/HSSH_1bar/dictionary.txt | 32 +++++++ .../libraries/Sulfur/HSSH_1bar/reactions.py | 89 +++++++++++++++++++ 4 files changed, 121 insertions(+), 68 deletions(-) delete mode 100644 input/kinetics/libraries/Sulfur/H2S+S=2SH_1bar/dictionary.txt delete mode 100644 input/kinetics/libraries/Sulfur/H2S+S=2SH_1bar/reactions.py create mode 100644 input/kinetics/libraries/Sulfur/HSSH_1bar/dictionary.txt create mode 100644 input/kinetics/libraries/Sulfur/HSSH_1bar/reactions.py diff --git a/input/kinetics/libraries/Sulfur/H2S+S=2SH_1bar/dictionary.txt b/input/kinetics/libraries/Sulfur/H2S+S=2SH_1bar/dictionary.txt deleted file mode 100644 index 3d3bd67c55..0000000000 --- a/input/kinetics/libraries/Sulfur/H2S+S=2SH_1bar/dictionary.txt +++ /dev/null @@ -1,13 +0,0 @@ -S -multiplicity 3 -1 S u2 p2 c0 - -SH -multiplicity 2 -1 S u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -H2S -1 S u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} diff --git a/input/kinetics/libraries/Sulfur/H2S+S=2SH_1bar/reactions.py b/input/kinetics/libraries/Sulfur/H2S+S=2SH_1bar/reactions.py deleted file mode 100644 index 849f4b3e86..0000000000 --- a/input/kinetics/libraries/Sulfur/H2S+S=2SH_1bar/reactions.py +++ /dev/null @@ -1,55 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Sulfur/H2S+S=2SH_1bar" -shortDesc = u"H2S + S = SH + SH at 1bar" -longDesc =u""" -The H2S + S = SH + SH reaction has several pathways. -The direct H-abstraction on the triplet surface has a barrier of 45 kJ/mol -H2S + S can also pass through an inter-system crossing (barrier estimated to be only 3 kJ/mol), -passing through singlet H2SS and HSSH, yielding the same products (SH + SH). -The direct H-abvstraction is significant above 800 K, and dominates above 1000 K. -However, below 700-800 K this reaction is significantly dependent on pressure. -This reaction should be modeled as two duplicate reactions - Arhennius and PDep. -However, the PDep path is only givin in literature at 1 bar. -This reaction behaves as P-Dep at low P, while its high-P limit is zero(!). -This library should not be used at higher pressures. - -[Marshall2011b] Y. Gao, C.(R) Z., K. Sendt, B.S. Haynes, P. Marshall, Proc. Comb. Inst., 2011, 33, 459-465, doi: 10.1016/j.proci.2010.05.020 -[Sendt2008] C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2008, 112, 3239-3247, doi: 10.1021/jp710488d -""" - -entry( - index = 1, - label = "H2S + S <=> SH + SH", - degeneracy = 1, - duplicate = True, - kinetics = Arrhenius(A=(7.4e+06, 'cm^3/(mol*s)'), n=2.297, Ea=(9011, 'cal/mol'), T0=(1, 'K'), - Tmin=(300, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""[Sendt2008]""", - longDesc = -u""" -k_abstraction, (R4a) -T range: 300-3000 K -calculations done at the MRCI/aug-cc-pV(Q+d)Z//MRCI/aug-cc-pVTZ level of theory - -(note that this source has a CORRECTION, doi: 10.1021/jp810800a, and the original rate should is multiplied by a factor -of x2: i.e., A = 7.4e+06 cm^3/(mol*s), NOT 3.7e+06 cm^3/(mol*s)) -""", -) - -entry( - index = 2, - label = "H2S + S <=> SH + SH", - degeneracy = 1, - duplicate = True, - kinetics = Arrhenius(A=(1.18e+18, 'cm^3/(mol*s)'), n=-1.685, Ea=(5975, 'cal/mol'), T0=(1, 'K'), - Tmin=(300, 'K'), Tmax=(1040, 'K')), - shortDesc = u"""[Marshall2011b]""", - longDesc = -u""" -DKCCSD(T)/cc-PVQZ_DK -The H2S+S PES passes through an inter-system crossing with a low barrier, and is infact P-Dep at low T (below 800 K) -The rate here is computed at 1 bar. Bath gas: Ar. -""", -) diff --git a/input/kinetics/libraries/Sulfur/HSSH_1bar/dictionary.txt b/input/kinetics/libraries/Sulfur/HSSH_1bar/dictionary.txt new file mode 100644 index 0000000000..9f0a3be88e --- /dev/null +++ b/input/kinetics/libraries/Sulfur/HSSH_1bar/dictionary.txt @@ -0,0 +1,32 @@ +H +multiplicity 2 +1 H u1 p0 c0 + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +S2 +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 S u1 p2 c0 {1,S} + +S +multiplicity 3 +1 S u2 p2 c0 + +SH +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2S +1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HSS +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} diff --git a/input/kinetics/libraries/Sulfur/HSSH_1bar/reactions.py b/input/kinetics/libraries/Sulfur/HSSH_1bar/reactions.py new file mode 100644 index 0000000000..fbbbc26834 --- /dev/null +++ b/input/kinetics/libraries/Sulfur/HSSH_1bar/reactions.py @@ -0,0 +1,89 @@ +#!/usr/bin/env python +# encoding: utf-8 + +# rename to original + +name = "Sulfur/HSSH_1bar" +shortDesc = u"HSSH PES at 1bar" +longDesc =u""" +The H2S + S = SH + SH reaction has several pathways. +The direct H-abstraction on the triplet surface has a barrier of 45 kJ/mol +H2S + S can also pass through an inter-system crossing (barrier estimated to be only 3 kJ/mol), +passing through singlet H2SS and HSSH, yielding the same products (SH + SH). +The direct H-abvstraction is significant above 800 K, and dominates above 1000 K. +However, below 700-800 K this reaction is significantly dependent on pressure. +This reaction should be modeled as two duplicate reactions - Arhennius and PDep. +However, the PDep path is only givin in literature at 1 bar. +This reaction behaves as P-Dep at low P, while its high-P limit is zero(!). +This library should not be used at higher pressures. + +[Marshall2011b] Y. Gao, C.(R) Z., K. Sendt, B.S. Haynes, P. Marshall, Proc. Comb. Inst., 2011, 33, 459-465, doi: 10.1016/j.proci.2010.05.020 +[Sendt2008] C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2008, 112, 3239-3247, doi: 10.1021/jp710488d +[Sendt2009a] C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2009, 113, 2975-2981, doi: 10.1021/jp810105e +[Sendt2009b] C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2009, 113, 8299-8306, doi: 10.1021/jp903185k +""" + +entry( + index = 1, + label = "H2S + S <=> SH + SH", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.18e+18, 'cm^3/(mol*s)'), n=-1.685, Ea=(5975, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + Arrhenius(A=(7.40e+06, 'cm^3/(mol*s)'), n=2.297, Ea=(9011, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + ], + ), + shortDesc = u"""[Marshall2011b],[Sendt2008]""", + longDesc = +u""" +computed at 1 bar, Table 1, 3rd entry from [Marshall2011b] +k_abstraction from [Sendt2008] p. 3242 +calculations done at the MRCI/aug-cc-pV(Q+d)Z//MRCI/aug-cc-pVTZ level of theory + +Also available from [Sendt2008]. NOTE that [Sendt2008] has a correction to this rate (!): doi: 10.1021/jp810800a +Also available from [Sendt2009b] + +(note that t[Sendt2008] has a CORRECTION, doi: 10.1021/jp810800a, and the original rate should be multiplied by a factor +of x2: i.e., A = 7.4e+06 cm^3/(mol*s), NOT 3.7e+06 cm^3/(mol*s)) +""", +) + +entry( + index = 2, + label = "HSS + H <=> S2 + H2", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.91e+16, 'cm^3/(mol*s)'), n=-0.894, Ea=(0, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + Arrhenius(A=(1.05e+08, 'cm^3/(mol*s)'), n=1.750, Ea=(-4, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + ], + ), + shortDesc = u"""[Sendt2009b]""", + longDesc = +u""" +R10 +calculations done at the MRCI/aug-cc-pV(Q+d)Z//CASSCF/cc-pVTZ level of theory +One rate is not PDep, the other is PDep given at 1 bar +also available from [Sendt2008] and [Marshall2011b] +""", +) + +entry( + index = 3, + label = "HSS + H <=> H2S + S", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.19e+18, 'cm^3/(mol*s)'), n=-1.563, Ea=(2, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + Arrhenius(A=(1.50e+08, 'cm^3/(mol*s)'), n=1.551, Ea=(9, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + ], + ), + shortDesc = u"""[Sendt2009b]""", + longDesc = +u""" +R9 +calculations done at the MRCI/aug-cc-pV(Q+d)Z//CASSCF/cc-pVTZ level of theory +One rate is not PDep, the other is PDep given at 1 bar +also available from [Sendt2002] +""", +) From 49a6b7388a07de83c30f708c7622f04586356d6f Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 26 Feb 2018 15:59:31 -0500 Subject: [PATCH 25/37] Modifications to the NOx kinetic library - Added Green2014 to NOx reaction - Added HCCO+NO reactions --- input/kinetics/libraries/NOx/dictionary.txt | 35 +++++++++ input/kinetics/libraries/NOx/reactions.py | 79 +++++++++++++++++++++ 2 files changed, 114 insertions(+) diff --git a/input/kinetics/libraries/NOx/dictionary.txt b/input/kinetics/libraries/NOx/dictionary.txt index c6b9b78610..ee94eba23e 100644 --- a/input/kinetics/libraries/NOx/dictionary.txt +++ b/input/kinetics/libraries/NOx/dictionary.txt @@ -385,6 +385,20 @@ CO2 2 C u0 p0 c0 {1,D} {3,D} 3 O u0 p2 c0 {2,D} +HCCO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,D} {4,D} +4 O u0 p2 c0 {3,D} + +HCNO +multiplicity 3 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 N u0 p1 c0 {1,D} {4,S} +4 O u1 p2 c0 {3,S} + HCN 1 C u0 p0 c0 {2,T} {3,S} 2 N u0 p1 c0 {1,T} @@ -629,3 +643,24 @@ NCNO 3 N u0 p1 c0 {2,S} {4,D} 4 O u0 p2 c0 {3,D} +CH3CHO +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +C2H5ONO +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u0 p1 c0 {3,S} {5,D} +5 O u0 p2 c0 {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/libraries/NOx/reactions.py b/input/kinetics/libraries/NOx/reactions.py index 42e7c7db02..f937a93227 100644 --- a/input/kinetics/libraries/NOx/reactions.py +++ b/input/kinetics/libraries/NOx/reactions.py @@ -43,6 +43,7 @@ [Baulch2009] D.L. Baulch et al., Journal of Physical and Chemical Reference Data, 2009 [Bozzelli1994] J.W. Bozzelli, A.Y. Chang, A.M. Dean, Symp. (Int.) Comb., 1994, 25(1), 965-974, doi: 10.1016/S0082-0784(06)80733-2 [Bozzelli1996] P. Glarborg, D. Kubel, K. Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K +[Carl2002] S.A. Carl, Q. Sun, L. Vereecken, J. Peeters, J. Phys. Chem. A 2002, 106(51), 12242-12247, doi: 10.1021/jp014135i [Cohen1991] N. Cohen, K. R. Westberg, Journal of Physical and Chemical Reference Data, 1991, 20, 1211,; doi: 10.1063/1.555901 [Cohen1992] Cohen, N. (1992). Chemical Kinetic Data Sheets for High-Temperature Chemical Reactions, Vol. III., Aerospace Corporation Report ATR-91 (7189)-2. [DeanBozz2000] (RMG's Nitrogen_Dean_and_Bozzelli library) Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, doi: 10.1007/978-1-4612-1310-9_2 @@ -53,6 +54,7 @@ [Friedrichs2015] N. Faßheber, N. Lamoureux, G. Friedrichs, Phys. Chem. Chem. Phys., 2015, 17, 15876-15886, doi: 10.1039/C5CP01414J [GlarGim] (RMG's Nitrogen_Glarborg_Gimenez_et_al library) Gimenez Lopeza et al., Proceedings of the Combustion Institute, 2009, 32(1), 367-375, doi: 10.1016/j.proci.2008.06.188 [GlarZha] (RMG's Nitrogen_Glarborg_Zhang_et_al library) Kuiwen Zhang et al. Proceedings of the Combustion Institute, 2013, 34, 617-624, doi: 10.1016/j.proci.2012.06.010 +[Green2014] K. Prozument, Y.V. Suleimanov, B. Buesser, J.M. Oldham, W.H. Green, A.G. Suits, R.W. Field, J. Phys. Chem. Lett. 2014, 5(21), 3641-3648, doi: 10.1021/jz501758p [GRI] (RMG's GRI-Mech3.0-N library) GRI-Mech 3.0, http://www.me.berkeley.edu/gri_mech/ [Hanson1981] T.R. Roose, R.K. Hanson, C.H. Kruger, Symposium (International) on Combustion, 1981, 18(1), 853-862, doi: 10.1016/S0082-0784(81)80089-6 [Hanson1984a] M.Y. Louge, R.K. Hanson, Int. J. Chem. Kin., 1984, 16(3), 231-250, doi: 10.1002/kin.550160306 @@ -91,6 +93,7 @@ [Lin2000b] X. Lu, J. Park, M.C. Lin, J. Phys. Chem. A, 2000, 104(38), 8730-8738, doi: 10.1021/jp001610o [Lin2000c] X. Lu, R.N. Musin, M.C. Lin, J. Phys. Chem. A, 2000, 104(21), 5141-5148, doi: 10.1021/jp000464j [Lin2001] W.S. Xia, M.C. Lin, J. Chem. Phys., 2001, 114, 4522-4532, doi: 10.1063/1.1337061 +[Lin2003a] I.V. Tokmakov, L.V. Moskaleva, D.V. Paschenko, M.C. Lin, J. Phys. Chem. A, 2003, 107(7), 1066-1076, doi: 10.1021/jp022024t [Lin2003b] R.S. Zhu, M.C. Lin, J. Chem. Phys., 2003, 119, 10667, doi: 10.1063/1.1619373 [Lin2003c] Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2003, 35(5), 184-190, doi: 10.1002/kin.10115 [Lin2004] Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2004, 36(4), 205-215, doi: 10.1002/kin.10178 @@ -3956,3 +3959,79 @@ """, ) +entry( + index = 225, + label = "C2H5ONO <=> CH3CHO + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(9.85e+15, 'cm^3/(mol*s)'), n=0, Ea=(41760, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""estimated by alongd""", + longDesc = +u""" +This is the RTS reaction from [Green2014] + +In that paper its rate was fitted to agree with experimental results. + +Here, the rate was established as follows: + +The A factor is taken from the reaction C2H5ONO <=> C2H5O + NO +The latter is given in reverse in the Nitrogen_Glarborg_Zhang_et_al library: + entry( + index = 669, + label = "CH3CH2O + NO <=> CH3CH2ONO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(-143, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(9.43e+19, 'cm^6/(mol^2*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.6, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), + ) +Reversing the high-P limit rate of this reaction using thermo for CH3CH2O from FFCM-1, NO from NitrogenCurran, +and CH3CH2ONO from NitrogenCurran gives in 300-2000 K: +K(T) = 9.85E+15 * exp(46 kcal/mol / RT) cm3/mol*s (negative Ea) +A = 9.85E+15 cm3/mol*s + +The Ea is taken as the bond energy of C2H5O-NO +Ea = H(NO) + H(C2H5O) - H(CH3CH2ONO) (values taken at 1000 K) +Ea = 26.93 + 14.52 - (-0.31) = 41.76 kcal/mol + +This is in close agreement with the rate reported by [Green2014]: +K(T) = 1.0E+16 * exp(42 kcal/mol / RT) cm3/mol*s +""", +) + +entry( + index = 226, + label = "HCCO + NO <=> HCNO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.43e+12, 'cm^3/(mol*s)','+|-',1.2e+12), n=0, Ea=(636, 'cal/mol','+|-',60), + T0=(1, 'K'), Tmin=(296, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Carl2002]""", + longDesc = +u""" +Experimental + RRKM +P = 720 Pa +x5 slower than the respective Dean & Bozzelli rate +""", +) + +entry( + index = 227, + label = "HCCO + NO <=> HCN + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.45e+17, 'cm^3/(mol*s)','*|/',1.56), n=-1.65, Ea=(782, 'cal/mol','+|-',75), + T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Lin2003a]""", + longDesc = +u""" +Calculated at the QCISD(T)/6-311+G(3df,2p)//B3LYP/6-311G(d,p) level of theory +Overall HCCO + NO rate is k = 1.37e+16 * T^(-0.98) * exp(-190/T) cm^3/(mol*s) +and the branching ratio to the HCN + CO2 products is: 0.5 * exp(-T/67.1) + 0.3 * exp(-T/2592) in the 250-2500 range +Arrhenius was calculated by alongd from the above data, uncertainty reflects fitting error only +x4 slower than the respective Dean & Bozzelli rate at 1000 K +""", +) From 7c0aa090f3d4938fa18e85f4d8152e7e0ecd1f10 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 12 Mar 2018 08:47:00 -0400 Subject: [PATCH 26/37] GlarborgH2S correction HOSO + H <=> SO(S) + H2O --- input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py index 93da4f304a..712d4775f5 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py @@ -2279,7 +2279,7 @@ entry( index = 136, - label = "HOSO + H <=> SO + H2O", + label = "HOSO + H <=> SO(S) + H2O", degeneracy = 1, kinetics = Arrhenius( A = (2.4e+14, 'cm^3/(mol*s)'), @@ -2290,7 +2290,6 @@ longDesc = u""" X Hu P MArshall, poster presented at the 18th International Symposium on Gas Kinetics, Bristol, UK, August, 7-12, 2004 -Original reaction was HOSO + H <=> SO(S) + H2O """, ) @@ -3548,6 +3547,7 @@ longDesc = u""" Du, S.Y.; Francisco, J.S.; Shepler, B.C.; Peterson, K.A. J. Chem. Phys. 128 204306 2008 +alongd comment: the above reference is only valid between 100-500 K """, ) From f01e2146931f293e6fc8fb466b323d48ad4cd7cb Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 12 Mar 2018 12:46:46 -0400 Subject: [PATCH 27/37] Added the NOx2018 kinetic, thermo, and transport libraries P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein Modeling nitrogen chemistry in combustion Progress in Energy and Combustion Science Volume 67, July 2018, Pages 31-68 https://doi.org/10.1016/j.pecs.2018.01.002 --- .../kinetics/libraries/NOx2018/dictionary.txt | 1172 ++ input/kinetics/libraries/NOx2018/reactions.py | 16632 ++++++++++++++++ input/thermo/libraries/NOx2018.py | 4593 +++++ input/transport/libraries/NOx2018.py | 3753 ++++ 4 files changed, 26150 insertions(+) create mode 100644 input/kinetics/libraries/NOx2018/dictionary.txt create mode 100644 input/kinetics/libraries/NOx2018/reactions.py create mode 100644 input/thermo/libraries/NOx2018.py create mode 100644 input/transport/libraries/NOx2018.py diff --git a/input/kinetics/libraries/NOx2018/dictionary.txt b/input/kinetics/libraries/NOx2018/dictionary.txt new file mode 100644 index 0000000000..474e9b426b --- /dev/null +++ b/input/kinetics/libraries/NOx2018/dictionary.txt @@ -0,0 +1,1172 @@ +CH3CH2OO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} + +HOCHO +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH2(S) +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3NO2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p0 c+1 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 O u0 p3 c-1 {2,S} + +CH3OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3CHOOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +HCNO +1 N u0 p0 c+1 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 O u0 p3 c-1 {1,S} +4 H u0 p0 c0 {2,S} + +CH3OO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} + +CH3CH2OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +H2NN +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 N u0 p2 c-1 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H2NO +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CH2CNH2 +multiplicity 2 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +HCCOH +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 O u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +NNH +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 N u1 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} + +HNCNH +1 C u0 p0 c0 {2,D} {3,D} +2 N u0 p1 c0 {1,D} {4,S} +3 N u0 p1 c0 {1,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +HNOH +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +c-C2H3N +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH2 +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CH2NO2 +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,D} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 O u0 p3 c-1 {1,S} + +HOCH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C2H5NO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} + +N2O +1 N u0 p0 c+1 {2,D} {3,D} +2 N u0 p2 c-1 {1,D} +3 O u0 p2 c0 {1,D} + +OCHCO +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} + +HCNH +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +OCHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u1 p2 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} + +CH3C(O)OO +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 O u1 p2 c0 {3,S} + +CH3NO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} + +HNO2 +1 N u0 p0 c+1 {2,S} {3,D} {4,S} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 O u0 p3 c-1 {1,S} + +HCN +1 C u0 p0 c0 {2,T} {3,S} +2 N u0 p1 c0 {1,T} +3 H u0 p0 c0 {1,S} + +HCOH +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH3NH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +HONO +1 N u0 p1 c0 {2,S} {3,D} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {2,S} + +CH3CH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH2CHNH2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CHCHNH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH3CH2NH2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CH3CH2ONO2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 N u0 p0 c+1 {4,S} {10,D} {11,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 O u0 p3 c-1 {3,S} + +CHCNH2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +CH2O +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +HOCO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {2,S} + +H2NCHO +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +NO2 +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 O u1 p2 c0 {1,S} + +NO3 +multiplicity 2 +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 O u0 p3 c-1 {1,S} +4 O u1 p2 c0 {1,S} + +CH3CH2OOH +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH3CHNH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +cC2H3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {6,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3CN +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 N u0 p1 c0 {2,T} + +CH3ONO +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {3,D} + +H2NCO +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u1 p0 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} + +CH2NCH2 +multiplicity 2 +1 C u0 p0 c0 {3,D} {6,S} {7,S} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +HCCO +multiplicity 2 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +C +1 C u2 p1 c0 + +CH3CNH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +CH3CH2NH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 N u1 p1 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +CH3CH2ONO +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 N u0 p1 c0 {3,S} {10,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {4,D} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CHO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OCHCHO +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH2OOH +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +N2H4 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH3CHNO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 N u0 p0 c+1 {2,S} {8,D} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 O u0 p2 c0 {3,D} +9 O u0 p3 c-1 {3,S} + +N2H2 +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +N2H3 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH3OOH +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +CH2CHOH +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +HONO2 +1 N u0 p0 c+1 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {2,S} + +HNC +1 N u0 p0 c+1 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 C u0 p1 c-1 {1,T} + +CH3NCH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u1 p0 c0 {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +HNCO +1 N u0 p1 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +HNCN +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,T} +2 N u1 p1 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,T} +4 H u0 p0 c0 {2,S} + +CHCHOH +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 O u0 p2 c0 {1,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +HNO +1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} + +NH2OH +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH3NCH3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 N u1 p1 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +NH +multiplicity 3 +1 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +NO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH2CHOOH +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +HCO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +CH2CNH +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C2 +multiplicity 3 +1 C u1 p0 c0 {2,T} +2 C u1 p0 c0 {1,T} + +CH3NH2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CH2CH2OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +CN +multiplicity 2 +1 C u1 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} + +CHCHNO +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 N u0 p1 c0 {1,S} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 O u0 p2 c0 {3,D} + +N +multiplicity 4 +1 N u3 p1 c0 + +CH2CHNO +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 O u0 p2 c0 {3,D} + +NCNO +1 N u0 p1 c0 {2,S} {3,D} +2 C u0 p0 c0 {1,S} {4,T} +3 O u0 p2 c0 {1,D} +4 N u0 p1 c0 {2,T} + +CH2CH2NO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p0 c+1 {1,S} {6,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 O u0 p3 c-1 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +cC2H4O +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +CH2NO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +CHCNH +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {5,S} +3 N u1 p1 c0 {1,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +C2O +multiplicity 3 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 O u1 p2 c0 {1,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3CO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} + +CH3CHN +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 N u1 p1 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH3ONO2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 N u0 p0 c+1 {3,S} {7,D} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 O u0 p3 c-1 {2,S} + +CH2NH +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +HOCN +1 C u0 p0 c0 {2,S} {3,T} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,T} +4 H u0 p0 c0 {2,S} + +CH +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2OH +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH3CHNH +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u0 p1 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CH3CHNO +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u0 p1 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 O u1 p2 c0 {3,S} + +CH2CHN +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 N u1 p1 c0 {1,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH2CHO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +6 H u0 p0 c0 {2,S} + +NCCN +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,D} +2 C u0 p0 c0 {1,D} {4,D} +3 N u1 p1 c0 {1,D} +4 N u1 p1 c0 {2,D} + +CH2CH2NH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CH2CHNH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HOCH2CH2OO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 O u0 p2 c0 {2,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} +10 H u0 p0 c0 {4,S} + +NCNOH +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,D} +3 O u0 p2 c0 {1,S} {5,S} +4 N u1 p1 c0 {2,D} +5 H u0 p0 c0 {3,S} + +CH3NHCH3 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 N u0 p1 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CH3NHCH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +HON +1 O u0 p1 c+1 {2,D} {3,S} +2 N u0 p2 c-1 {1,D} +3 H u0 p0 c0 {1,S} + +CH2CHN(S) +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 N u0 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CHCHO +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +AR +1 Ar u0 p4 c0 + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH2 +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3CHOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CH2CH2OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +CH2NH2 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H5NO2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 N u0 p0 c+1 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 O u0 p3 c-1 {3,S} + +CH2CHOO +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 O u1 p2 c0 {3,S} + +H2CC +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NCN +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,D} +2 N u1 p1 c0 {1,D} +3 N u1 p1 c0 {1,D} + +NCO +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,D} +2 N u1 p1 c0 {1,D} +3 O u0 p2 c0 {1,D} + +CH2CO +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} + +CH2CN +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 N u0 p1 c0 {2,T} + +CH3NCH2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +H2CN +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 N u1 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/libraries/NOx2018/reactions.py b/input/kinetics/libraries/NOx2018/reactions.py new file mode 100644 index 0000000000..20aff9a302 --- /dev/null +++ b/input/kinetics/libraries/NOx2018/reactions.py @@ -0,0 +1,16632 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "NOx2018" +shortDesc = u"NOx2018" +longDesc = u""" +P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein +Modeling nitrogen chemistry in combustion +Progress in Energy and Combustion Science +Volume 67, July 2018, Pages 31-68 +https://doi.org/10.1016/j.pecs.2018.01.002 + + + Hydrocarbon subset: + +H. Hashemi, J.M. Christensen, S. Gersen, H. Levinsky, S.J. Klippenstein, P. Glarborg, +“High-Pressure Oxidation of Methane”, Combust. Flame 172 (2016) 349-364. + +J. Gimenez-Lopez, C.T. Rasmussen, H. Hashemi, M.U. Alzueta, Y. Gao, P. Marshall, C.F. Goldsmith, P. Glarborg, +“Experimental and Kinetic Modeling Study of C2H2 Oxidation at High Pressure, Int. J. Chem. Kinet. 48 (2016) 724-738. + +H. Hashemi, J.G. Jacobsen, C.T. Rasmussen, J.M. Christensen, P. Glarborg, S. Gersen, M. van Essen, H.B. Levinsky, S.J. Klippenstein, +“High-Pressure Oxidation of Ethane”, Combust. Flame 182 (2017) 150-166. + + Nitrogen subset + +P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein +Modeling nitrogen chemistry in combustion +Progress in Energy and Combustion Science +Volume 67, July 2018, Pages 31-68 +https://doi.org/10.1016/j.pecs.2018.01.002 +""" + +entry( + index = 1, + label = "H + O2 <=> O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 2, + label = "O + H2 <=> OH + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(7948, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(19175, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 3, + label = "OH + H2 <=> H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+08, 'cm^3/(mol*s)'), + n = 1.51, + Ea = (3430, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 4, + label = "OH + OH <=> O + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2e+07, 'cm^3/(mol*s)'), n=1.651, Ea=(631, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.6e+11, 'cm^3/(mol*s)'), + n = -0.057, + Ea = (-827, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 5, + label = "H2 <=> H + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (4.6e+19, 'cm^3/(mol*s)'), + n = -1.4, + Ea = (104380, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12, '[Ar]': 0}, + ), +) + +entry( + index = 6, + label = "H2 + AR <=> H + H + AR", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.8e+18, 'cm^3/(mol*s)'), + n = -1.1, + Ea = (104380, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 7, + label = "H + O <=> OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.7e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12, '[Ar]': 0.75}, + ), +) + +entry( + index = 8, + label = "O + O <=> O2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+13, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12, '[Ar]': 0}, + ), +) + +entry( + index = 9, + label = "H2O <=> H + OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (6.1e+27, 'cm^3/(mol*s)'), + n = -3.322, + Ea = (120790, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O=C=O': 3.8, 'O': 0, '[H][H]': 3, '[O][O]': 1.5, 'N#N': 2, '[C-]#[O+]': 1.9}, + ), +) + +entry( + index = 10, + label = "H2O + H2O <=> H + OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+26, 'cm^3/(mol*s)'), + n = -2.44, + Ea = (120180, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 11, + label = "H + O2 <=> HO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.7e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6.366e+20, 'cm^6/(mol^2*s)'), + n = -1.72, + Ea = (524.8, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'O=C=O': 3.8, 'O': 14, '[H][H]': 2, '[O][O]': 0.78, '[C-]#[O+]': 1.9, '[Ar]': 0.67}, + ), +) + +entry( + index = 12, + label = "HO2 + H <=> H2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+06, 'cm^3/(mol*s)'), + n = 2.09, + Ea = (-1451, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 13, + label = "HO2 + H <=> OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(295, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 14, + label = "HO2 + H <=> H2O + O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 15, + label = "HO2 + O <=> O2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+10, 'cm^3/(mol*s)'), n=1, Ea=(-724, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 16, + label = "HO2 + OH <=> H2O + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+20, 'cm^3/(mol*s)'), + n = -2.49, + Ea = (584, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 1.24, + Ea = (-1310, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 17, + label = "HO2 + HO2 <=> H2O2 + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 0.7712, + Ea = (-1825, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+12, 'cm^3/(mol*s)'), + n = 0.295, + Ea = (7397, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 18, + label = "H2O2 <=> OH + OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2e+12, 's^-1'), n=0.9, Ea=(48749, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.5e+24, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (48749, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.43, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'OO': 7.7, 'O=C=O': 1.6, 'O': 7.5, '[H][H]': 3.7, '[O][O]': 1.2, 'N#N': 1.5, '[C-]#[O+]': 2.8, '[Ar]': 1}, + ), +) + +entry( + index = 19, + label = "H2O2 + H <=> H2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(3970, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 20, + label = "H2O2 + H <=> HO2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(7950, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 21, + label = "H2O2 + O <=> HO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+06, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 22, + label = "H2O2 + OH <=> HO2 + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(318, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(7270, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 23, + label = "CO + O <=> CO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.8e+10, 'cm^3/(mol*s)'), n=0, Ea=(2384, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.4e+24, 'cm^6/(mol^2*s)'), + n = -2.79, + Ea = (4191, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12}, + ), +) + +entry( + index = 24, + label = "CO + OH <=> CO2 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01315, 0.1315, 1.315, 13.158, 131.58], 'atm'), + arrhenius = [ + Arrhenius(A=(210000, 'cm^3/(mol*s)'), n=1.9, Ea=(-1064, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (250000, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (-1043, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(870000, 'cm^3/(mol*s)'), n=1.73, Ea=(-685, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.8e+06, 'cm^3/(mol*s)'), n=1.48, Ea=(48, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.3e+07, 'cm^3/(mol*s)'), n=1.35, Ea=(974, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 25, + label = "CO + OH <=> HOCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013158, 0.13158, 1.3158, 13.158, 131.58], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.7e+15, 'cm^3/(mol*s)'), + n = -2.68, + Ea = (859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.9e+18, 'cm^3/(mol*s)'), + n = -3.35, + Ea = (887, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+20, 'cm^3/(mol*s)'), + n = -3.5, + Ea = (1309, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.1e+20, 'cm^3/(mol*s)'), + n = -3.32, + Ea = (1763, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+20, 'cm^3/(mol*s)'), + n = -2.78, + Ea = (2056, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 26, + label = "CO + HO2 <=> CO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17943, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 27, + label = "CO + O2 <=> CO2 + O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(60500, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 28, + label = "CO + H2O2 <=> HOCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(36000, 'cm^3/(mol*s)'), n=2.5, Ea=(28660, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 29, + label = "HOCO <=> CO2 + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8.2e+11, 's^-1'), n=0.413, Ea=(35335, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6e+26, 'cm^3/(mol*s)'), + n = -3.148, + Ea = (37116, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.39, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 30, + label = "HOCO + H <=> CO2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+17, 'cm^3/(mol*s)'), + n = -1.3475, + Ea = (555, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 31, + label = "HOCO + H <=> CO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+15, 'cm^3/(mol*s)'), + n = -0.525, + Ea = (2125, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 32, + label = "HOCO + O <=> CO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 33, + label = "HOCO + OH <=> CO2 + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(-89, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.5e+06, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 34, + label = "HOCO + HO2 <=> CO2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 35, + label = "HOCO + O2 <=> CO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+09, 'cm^3/(mol*s)'), n=1, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 36, + label = "CH2O <=> HCO + H", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(8e+15, 's^-1'), n=0, Ea=(87726, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.3e+36, 'cm^3/(mol*s)'), + n = -5.5, + Ea = (93932, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), +) + +entry( + index = 37, + label = "CH2O <=> CO + H2", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(3.7e+13, 's^-1'), n=0, Ea=(71969, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.4e+38, 'cm^3/(mol*s)'), + n = -6.1, + Ea = (93932, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), +) + +entry( + index = 38, + label = "CH2O + H <=> HCO + H2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.4e+23, 'cm^3/(mol*s)'), + n = -2.732, + Ea = (16379, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+23, 'cm^3/(mol*s)'), + n = -2.355, + Ea = (17519, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.3e+23, 'cm^3/(mol*s)'), + n = -2.665, + Ea = (17634, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.1e+10, 'cm^3/(mol*s)'), + n = 1.057, + Ea = (3720, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+15, 'cm^3/(mol*s)'), + n = -0.444, + Ea = (5682, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.2e+09, 'cm^3/(mol*s)'), + n = 1.294, + Ea = (3591, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 39, + label = "CH2O + H <=> H + CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.2e+08, 'cm^3/(mol*s)'), + n = 1.903, + Ea = (11733, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.1e+07, 'cm^3/(mol*s)'), + n = 2.182, + Ea = (11524, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+09, 'cm^3/(mol*s)'), + n = 1.812, + Ea = (13163, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 40, + label = "CH2O + O <=> HCO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.6e+31, 'cm^3/(mol*s)'), + n = -5.189, + Ea = (19968, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+15, 'cm^3/(mol*s)'), + n = -0.53, + Ea = (4011, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 41, + label = "CH2O + O <=> H + CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+21, 'cm^3/(mol*s)'), + n = -1.903, + Ea = (22674, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 42, + label = "CH2O + OH <=> HCO + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.6e+09, 'cm^3/(mol*s)'), + n = 1.167, + Ea = (-206, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+09, 'cm^3/(mol*s)'), + n = 1.256, + Ea = (-302, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+09, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (-392, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 43, + label = "CH2O + OH <=> H + CO + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(7e+10, 'cm^3/(mol*s)'), n=0.911, Ea=(8646, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (7.2e+10, 'cm^3/(mol*s)'), + n = 0.892, + Ea = (9310, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.4e+10, 'cm^3/(mol*s)'), + n = 0.879, + Ea = (9843, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 44, + label = "CH2O + HO2 <=> HCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.4e+08, 'cm^3/(mol*s)'), + n = 1.298, + Ea = (12129, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 45, + label = "CH2O + HO2 <=> H + CO + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30120, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 46, + label = "CH2O + O2 <=> HCO + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.8e+16, 'cm^3/(mol*s)'), + n = -0.639, + Ea = (45400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.6e+08, 'cm^3/(mol*s)'), + n = 1.36, + Ea = (37324, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 47, + label = "CH2O + O2 <=> H + CO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+15, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (56388, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 48, + label = "HCO <=> H + CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.9e+16, 's^-1'), n=-0.93, Ea=(19724, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (7.4e+21, 'cm^3/(mol*s)'), + n = -2.36, + Ea = (19383, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.103, + T3 = (139, 'K'), + T1 = (10900, 'K'), + T2 = (4550, 'K'), + efficiencies = {'C': 5, 'O=C=O': 3, 'O': 15, '[H][H]': 2, '[He]': 1.3, '[O][O]': 1.5, 'N#N': 1.5, '[C-]#[O+]': 1.5}, + ), +) + +entry( + index = 49, + label = "HCO + H <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 50, + label = "HCO + O <=> CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 51, + label = "HCO + O <=> CO2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 52, + label = "HCO + OH <=> CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 53, + label = "HCO + O2 <=> CO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.9e+06, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (-1369, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 54, + label = "HCO + HO2 <=> CO2 + OH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 55, + label = "HCO + HCO <=> CO + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 56, + label = "CH3 + H <=> CH4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (2.3e+14, 'cm^3/(mol*s)'), + n = 0.032, + Ea = (144, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.7e+35, 'cm^6/(mol^2*s)'), + n = -5.345, + Ea = (3380, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.395, + T3 = (163.5, 'K'), + T1 = (4250.3, 'K'), + T2 = (1.25368e+06, 'K'), + efficiencies = {'C': 3.85, 'O=C=O': 4, 'CC': 4.5, 'O': 10, '[H][H]': 4, '[He]': 2, 'N#N': 1.4, '[C-]#[O+]': 1.4, '[Ar]': 0.61}, + ), +) + +entry( + index = 57, + label = "CH4 + H <=> CH3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4100, 'cm^3/(mol*s)'), n=3.156, Ea=(8755, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 58, + label = "CH4 + O <=> CH3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.5, Ea=(6577, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 59, + label = "CH4 + OH <=> CH3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+06, 'cm^3/(mol*s)'), n=2.182, Ea=(2506, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 60, + label = "CH4 + HO2 <=> CH3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 61, + label = "CH4 + O2 <=> CH3 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (200000, 'cm^3/(mol*s)'), + n = 2.745, + Ea = (51714, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 62, + label = "CH4 + CH2 <=> CH3 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(10030, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 63, + label = "CH4 + CH <=> C2H4 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(-400, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 64, + label = "CH3 <=> CH + H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(3.1e+15, 'cm^3/(mol*s)'), n=0, Ea=(80871, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), +) + +entry( + index = 65, + label = "CH3 <=> CH2 + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.2e+15, 'cm^3/(mol*s)'), n=0, Ea=(82659, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), +) + +entry( + index = 66, + label = "CH3 + H <=> CH2 + H2", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius( + A = (1.2e+06, 'cm^3/(mol*s)'), + n = 2.43, + Ea = (11941, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 67, + label = "CH2(S) + H2 <=> CH3 + H", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(7.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 68, + label = "CH3 + O <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 69, + label = "CH3 + O <=> H2 + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 70, + label = "CH3 + OH <=> CH2 + H2O", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(43000, 'cm^3/(mol*s)'), n=2.568, Ea=(3997, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 71, + label = "CH3 + OH <=> CH3OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.9e+30, 'cm^3/(mol*s)'), + n = -6.63794, + Ea = (2829, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+32, 'cm^3/(mol*s)'), + n = -6.63695, + Ea = (3364, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+32, 'cm^3/(mol*s)'), + n = -6.36057, + Ea = (3954, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+30, 'cm^3/(mol*s)'), + n = -5.64842, + Ea = (4214, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+27, 'cm^3/(mol*s)'), + n = -4.33275, + Ea = (3685, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+22, 'cm^3/(mol*s)'), + n = -2.66369, + Ea = (2451, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 72, + label = "CH3 + OH <=> CH2(S) + H2O", + degeneracy = 1, + duplicate = True, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.1e+14, 'cm^3/(mol*s)'), + n = -0.45845, + Ea = (-496, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+14, 'cm^3/(mol*s)'), + n = -0.53832, + Ea = (-220, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+15, 'cm^3/(mol*s)'), + n = -0.72747, + Ea = (600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.3e+15, 'cm^3/(mol*s)'), + n = -0.85972, + Ea = (1888, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+14, 'cm^3/(mol*s)'), + n = -0.53864, + Ea = (2932, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.1e+10, 'cm^3/(mol*s)'), + n = 0.5956, + Ea = (2923, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 73, + label = "CH3 + OH <=> H2 + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.9e+09, 'cm^3/(mol*s)'), + n = 0.25392, + Ea = (-1221, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2e+10, 'cm^3/(mol*s)'), + n = 0.06025, + Ea = (-624, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+11, 'cm^3/(mol*s)'), + n = -0.24957, + Ea = (498, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+12, 'cm^3/(mol*s)'), + n = -0.53245, + Ea = (2042, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+12, 'cm^3/(mol*s)'), + n = -0.43166, + Ea = (3415, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+09, 'cm^3/(mol*s)'), + n = 0.45344, + Ea = (3791, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 74, + label = "CH3 + OH <=> H + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.4e+09, 'cm^3/(mol*s)'), + n = 0.96279, + Ea = (3230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.4e+09, 'cm^3/(mol*s)'), + n = 0.96279, + Ea = (3230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+10, 'cm^3/(mol*s)'), + n = 0.94201, + Ea = (3295, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+10, 'cm^3/(mol*s)'), + n = 0.73966, + Ea = (3971, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.5e+11, 'cm^3/(mol*s)'), + n = 0.4862, + Ea = (5443, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+10, 'cm^3/(mol*s)'), + n = 0.9092, + Ea = (6402, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 75, + label = "CH3 + OH <=> H + CH3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06509, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06509, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06509, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06457, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+09, 'cm^3/(mol*s)'), + n = 1.03413, + Ea = (11970, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.1e+09, 'cm^3/(mol*s)'), + n = 0.92189, + Ea = (12981, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 76, + label = "CH3 + OH <=> H2 + HCOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 0.83024, + Ea = (-2323, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.4e+09, 'cm^3/(mol*s)'), + n = 0.63305, + Ea = (-1701, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8e+10, 'cm^3/(mol*s)'), + n = 0.33964, + Ea = (-565, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+11, 'cm^3/(mol*s)'), + n = 0.11155, + Ea = (932, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.1e+11, 'cm^3/(mol*s)'), + n = 0.29509, + Ea = (2200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.4e+07, 'cm^3/(mol*s)'), + n = 1.28631, + Ea = (2424, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 77, + label = "CH3 + HO2 <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0.2688, + Ea = (-688, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 78, + label = "CH3 + O2 <=> CH3O + O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(28297, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 79, + label = "CH3 + O2 <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(9842, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 80, + label = "CH3 + O2 <=> CH3OO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 1, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(6.8e+24, 'cm^3/(mol*s)'), n=-3, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5e+22, 'cm^3/(mol*s)'), n=-3.85, Ea=(2000, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.4e+21, 'cm^3/(mol*s)'), + n = -3.2, + Ea = (2300, 'cal/mol'), + T0 = (1, 'K'), + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.1e+20, 'cm^3/(mol*s)'), + n = -2.94, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.3e+29, 'cm^3/(mol*s)'), + n = -5.6, + Ea = (6850, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.8e+18, 'cm^3/(mol*s)'), + n = -2.2, + Ea = (1400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+28, 'cm^3/(mol*s)'), + n = -5.25, + Ea = (6850, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e+19, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (1800, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+30, 'cm^3/(mol*s)'), + n = -5.7, + Ea = (8750, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 81, + label = "CH2O + CH3 <=> HCO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (350000, 'cm^3/(mol*s)'), + n = 2.157, + Ea = (6234, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 82, + label = "CH2O + CH3 <=> H + CO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.9e+11, 'cm^3/(mol*s)'), + n = 0.887, + Ea = (24224, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 83, + label = "CH3 + HCO <=> CH4 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.9e+18, 'cm^3/(mol*s)'), + n = -1.84, + Ea = (2134, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.7e+18, 'cm^3/(mol*s)'), + n = -1.97, + Ea = (2684, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+20, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (4781, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+21, 'cm^3/(mol*s)'), + n = -2.45, + Ea = (7417, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 84, + label = "CH3 + HCO <=> CH2CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.1e+06, 'cm^3/(mol*s)'), + n = 1.24, + Ea = (-1733, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+07, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-1303, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4.9e+08, 'cm^3/(mol*s)'), n=0.75, Ea=(842, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.6e+11, 'cm^3/(mol*s)'), + n = 0.109, + Ea = (4387, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 85, + label = "CH3 + CH3 <=> C2H5 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(16055, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 86, + label = "CH3 + CH2 <=> C2H4 + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+15, 'cm^3/(mol*s)'), + n = -0.3432, + Ea = (153, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 87, + label = "CH3 + CH <=> C2H3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 88, + label = "CH3 + C <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 89, + label = "CH2 <=> CH + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(5.6e+15, 'cm^3/(mol*s)'), n=0, Ea=(89000, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), +) + +entry( + index = 90, + label = "CH2 <=> C + H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (5.8e+12, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (68500, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), +) + +entry( + index = 91, + label = "CH2 + H <=> CH + H2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 92, + label = "CH2 + O <=> CO + H + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(536, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 93, + label = "CH2 + O <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(536, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 94, + label = "CH2 + OH <=> CH2O + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = 0.1228, + Ea = (-161, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 95, + label = "CH2 + OH <=> CH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (860000, 'cm^3/(mol*s)'), + n = 2.019, + Ea = (6776, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 96, + label = "CH2 + O2 <=> CO2 + H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+09, 'cm^3/(mol*s)'), + n = 0.9929, + Ea = (-269, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 97, + label = "CH2 + O2 <=> CH2O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+09, 'cm^3/(mol*s)'), + n = 1.08, + Ea = (1196, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 98, + label = "CH2 + CO2 <=> CO + CH2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 99, + label = "CH2 + CH2 <=> C2H2 + H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0.0022, Ea=(8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 100, + label = "CH2 + CH2 <=> C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0.0022, Ea=(8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 101, + label = "CH2 + CH <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 102, + label = "CH2 + C <=> C2H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 103, + label = "CH2(S) + N2 <=> CH2 + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(430, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 104, + label = "CH2(S) + AR <=> CH2 + AR", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(884, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 105, + label = "CH2(S) + H <=> CH2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 106, + label = "CH2(S) + O2 <=> CH2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 107, + label = "CH2(S) + H2O <=> CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 108, + label = "CH + H <=> C + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 109, + label = "CH + O <=> CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 110, + label = "CH + OH <=> HCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 111, + label = "CH + OH <=> H + CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 112, + label = "CH + OH <=> C + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+07, 'cm^3/(mol*s)'), n=2, Ea=(3000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 113, + label = "CH + O2 <=> HCO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(9.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 114, + label = "CH + O2 <=> H + CO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 115, + label = "CH + H2O <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+07, 'cm^3/(mol*s)'), + n = 1.59, + Ea = (-2610, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 116, + label = "CH + CO2 <=> HCO + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.8e+06, 'cm^3/(mol*s)'), + n = 1.75, + Ea = (-1040, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 117, + label = "CH + CO2 <=> H + CO + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.3e+16, 'cm^3/(mol*s)'), + n = -0.723, + Ea = (18887, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 118, + label = "CH + CH2O <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(9.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(-517, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 119, + label = "C + OH <=> CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 120, + label = "C + O2 <=> CO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 121, + label = "CH3OH <=> CH2(S) + H2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.1e+18, 's^-1'), n=-1.017, Ea=(91712, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (5.4e+23, 'cm^3/(mol*s)'), + n = -8.3446, + Ea = (99596, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.9922, + T3 = (943, 'K'), + T1 = (47310, 'K'), + T2 = (47110, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 122, + label = "CH2OH + H <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.3e+15, 'cm^3/(mol*s)'), n=-0.79, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.844e+37, 'cm^6/(mol^2*s)'), + n = -6.21, + Ea = (1333, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.25, + T3 = (210, 'K'), + T1 = (1434, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 123, + label = "CH3O + H <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0.515, Ea=(50, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.66e+41, 'cm^6/(mol^2*s)'), + n = -7.44, + Ea = (14080, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7, + T3 = (100, 'K'), + T1 = (90000, 'K'), + T2 = (10000, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, 'N#N': 1, '[C-]#[O+]': 1.5}, + ), +) + +entry( + index = 124, + label = "CH3OH + H <=> CH2OH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(66000, 'cm^3/(mol*s)'), n=2.728, Ea=(4449, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 125, + label = "CH3OH + H <=> CH3O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.658, Ea=(9221, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 126, + label = "CH3OH + O <=> CH2OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 127, + label = "CH3OH + O <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 128, + label = "CH3OH + OH <=> CH2OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+08, 'cm^3/(mol*s)'), + n = 1.4434, + Ea = (113, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 129, + label = "CH3OH + OH <=> CH3O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.7e+07, 'cm^3/(mol*s)'), + n = 1.4434, + Ea = (113, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 130, + label = "CH3OH + HO2 <=> CH2OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00035, 'cm^3/(mol*s)'), + n = 4.85, + Ea = (10346, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 131, + label = "CH3OH + HO2 <=> CH3O + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0015, 'cm^3/(mol*s)'), + n = 4.61, + Ea = (15928, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 132, + label = "CH3OH + O2 <=> CH2OH + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (360000, 'cm^3/(mol*s)'), + n = 2.27, + Ea = (42760, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 133, + label = "CH3O + HO2 <=> CH3OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 134, + label = "CH3OH + CH3 <=> CH3O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.013, 'cm^3/(mol*s)'), n=4.161, Ea=(6002, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 135, + label = "CH3OH + CH3 <=> CH2OH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.74, 'cm^3/(mol*s)'), n=3.781, Ea=(7183, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 136, + label = "CH2OH <=> CH2O + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(7.4e+10, 's^-1'), n=0.811, Ea=(39559, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.5e+21, 'cm^3/(mol*s)'), + n = -1.99, + Ea = (23983, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.844, + T3 = (900, 'K'), + T1 = (1, 'K'), + T2 = (3315, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'O': 6, '[H][H]': 2, '[He]': 0.67, '[O][O]': 1, '[C-]#[O+]': 1.5, '[Ar]': 0.85}, + ), +) + +entry( + index = 137, + label = "CH2OH + H <=> CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+06, 'cm^3/(mol*s)'), n=1.86, Ea=(147, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 138, + label = "CH2OH + O <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(-693, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 139, + label = "CH2OH + OH <=> CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 140, + label = "CH2OH + HO2 <=> CH2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 141, + label = "CH2OH + O2 <=> CH2O + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(3736, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.9e+16, 'cm^3/(mol*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 142, + label = "CH2OH + CH3 <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.3e+24, 'cm^3/(mol*s)'), + n = -3.7134, + Ea = (2798, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+25, 'cm^3/(mol*s)'), + n = -3.7867, + Ea = (3001, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.2e+27, 'cm^3/(mol*s)'), + n = -4.45, + Ea = (5345, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.2e+29, 'cm^3/(mol*s)'), + n = -5.0344, + Ea = (9245, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+27, 'cm^3/(mol*s)'), + n = -4.1839, + Ea = (11152, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.9e+17, 'cm^3/(mol*s)'), + n = -1.3688, + Ea = (8978, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 143, + label = "CH2OH + HCO <=> CH3OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 144, + label = "CH2OH + HCO <=> CH2O + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 145, + label = "CH2OH + CH2O <=> CH3OH + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5500, 'cm^3/(mol*s)'), n=2.81, Ea=(5862, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 146, + label = "CH2OH + CH2O <=> CH3OH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+13, 'cm^3/(mol*s)'), + n = 0.337, + Ea = (25789, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 147, + label = "CH2OH + CH2OH <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 148, + label = "CH2OH + CH3O <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 149, + label = "CH3O <=> CH2O + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.1e+10, 's^-1'), n=1.21, Ea=(24069, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6e+16, 'cm^3/(mol*s)'), + n = -0.547, + Ea = (18012, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.341, + T3 = (28, 'K'), + T1 = (1000, 'K'), + T2 = (2339, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'O': 6, '[H][H]': 2, '[He]': 0.67, '[O][O]': 1, '[C-]#[O+]': 1.5, '[Ar]': 0.85}, + ), +) + +entry( + index = 150, + label = "CH3O + H <=> CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.6e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-519, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 151, + label = "CH3O + O <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 152, + label = "CH3O + OH <=> CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 153, + label = "CH3O + HO2 <=> CH2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 154, + label = "CH3O + O2 <=> CH2O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.48, 'cm^3/(mol*s)'), n=3.567, Ea=(-1055, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 155, + label = "CH3O + CO <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.5e+25, 'cm^3/(mol*s)'), + n = -4.93, + Ea = (9080, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 156, + label = "CH3O + CH3 <=> CH2O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 157, + label = "CH3O + CH2O <=> CH3OH + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.6e+11, 'cm^3/(mol*s)'), n=0, Ea=(2285, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 158, + label = "CH3O + CH3O <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 159, + label = "CH3OOH <=> CH3O + OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.1e+19, 's^-1'), n=-1.153, Ea=(44226, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.9e+42, 'cm^3/(mol*s)'), + n = -7.502, + Ea = (46730, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.8375, + T3 = (36562, 'K'), + T1 = (498.8, 'K'), + T2 = (9990, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 160, + label = "CH3OOH + H <=> CH2OOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 161, + label = "CH3OOH + H <=> CH3OO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 162, + label = "CH3OOH + H <=> CH3O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 163, + label = "CH3OOH + O <=> CH2OOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 164, + label = "CH3OOH + O <=> CH3OO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 165, + label = "CH3OOH + OH <=> CH3OO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 166, + label = "CH3OOH + OH <=> CH2OOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 167, + label = "CH3OOH + HO2 <=> CH3OO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 168, + label = "CH3OO + H <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 169, + label = "CH3OO + O <=> CH3O + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+10, 'cm^3/(mol*s)'), n=1, Ea=(-724, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 170, + label = "CH3OO + OH <=> CH3OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 171, + label = "CH3OO + HO2 <=> CH3OOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1490, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 172, + label = "CH3OO + CH3 <=> CH3O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 173, + label = "CH3OOH + CH3 <=> CH3OO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0016, 'cm^3/(mol*s)'), + n = 4.322, + Ea = (-235, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 174, + label = "CH3OO + CH2OH <=> CH2O + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 175, + label = "CH3OO + HCO <=> CH3O + H + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 176, + label = "CH3OO + CO <=> CH3O + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17940, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 177, + label = "CH3OO + CH2O <=> CH3OOH + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 178, + label = "CH3OO + CH2O <=> CH3OOH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 179, + label = "CH3OO + CH3O <=> CH2O + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 180, + label = "CH3OO + CH3OH <=> CH3OOH + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(19400, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 181, + label = "CH3OO + CH3OO <=> CH3O + CH3O + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -2.4, + Ea = (1800, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(7e+10, 'cm^3/(mol*s)'), n=0, Ea=(800, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 182, + label = "CH3OO + CH3OO <=> CH3OH + CH2O + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+11, 'cm^3/(mol*s)'), + n = -0.55, + Ea = (-1600, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 183, + label = "CH2OOH <=> CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(9.6e+10, 's^-1'), n=-0.925, Ea=(1567, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+12, 's^-1'), n=-0.925, Ea=(1567, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.5e+13, 's^-1'), n=-0.927, Ea=(1579, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7e+14, 's^-1'), n=-1.064, Ea=(1744, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 184, + label = "HCOH <=> CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+13, 's^-1'), n=0, Ea=(32109, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 185, + label = "HCOH <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.6e+13, 's^-1'), n=0, Ea=(49465, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 186, + label = "HCOH + H <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 187, + label = "HCOH + H <=> HCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 188, + label = "HCOH + H <=> H + CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 189, + label = "HCOH + O <=> CO2 + H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 190, + label = "HCOH + OH <=> HCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 191, + label = "HCOH + OH <=> H + CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 192, + label = "CH2O + OH <=> HOCH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.3e+06, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (4282, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 193, + label = "HOCH2O <=> HOCHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 194, + label = "CH3 + CH3 <=> C2H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (9.5e+14, 'cm^3/(mol*s)'), + n = -0.538, + Ea = (179, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.269e+41, 'cm^6/(mol^2*s)'), + n = -7, + Ea = (2762, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.62, + T3 = (73, 'K'), + T1 = (1180, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 195, + label = "C2H6 + H <=> C2H5 + H2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7400, 'cm^3/(mol*s)'), n=3.1, Ea=(5340, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(13667, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 196, + label = "C2H6 + O <=> C2H5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(180000, 'cm^3/(mol*s)'), n=2.8, Ea=(5800, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 197, + label = "C2H6 + OH <=> C2H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+06, 'cm^3/(mol*s)'), + n = 2.224, + Ea = (741, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 198, + label = "C2H6 + HO2 <=> C2H5 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(87000, 'cm^3/(mol*s)'), n=2.65, Ea=(18900, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 199, + label = "C2H6 + O2 <=> C2H5 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.9e+07, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (49548, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 200, + label = "C2H6 + CH3 <=> C2H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(35, 'cm^3/(mol*s)'), n=3.44, Ea=(10384, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 201, + label = "C2H6 + CH2(S) <=> C2H5 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 202, + label = "C2H6 + CH3OO <=> C2H5 + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 203, + label = "C2H4 + H <=> C2H5", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.4e+09, 'cm^3/(mol*s)'), + n = 1.463, + Ea = (1355, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2e+39, 'cm^6/(mol^2*s)'), + n = -6.642, + Ea = (5769, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = -0.569, + T3 = (299, 'K'), + T1 = (9147, 'K'), + T2 = (152.4, 'K'), + efficiencies = {'[C-]#[O+]': 1.5, '[H][H]': 2, 'O=C=O': 3, 'O': 10, 'N#N': 1.2}, + ), +) + +entry( + index = 204, + label = "C2H5 + H <=> C2H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.2e+17, 'cm^3/(mol*s)'), + n = -0.99, + Ea = (1580, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.99e+41, 'cm^6/(mol^2*s)'), + n = -7.08, + Ea = (6685, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.8422, + T3 = (125, 'K'), + T1 = (2219, 'K'), + T2 = (6882, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, 'N#N': 1, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), +) + +entry( + index = 205, + label = "C2H5 + O <=> CH3 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 206, + label = "C2H5 + O <=> CH3CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 207, + label = "C2H5 + O <=> C2H4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 208, + label = "C2H5 + OH <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.3e+19, 'cm^3/(mol*s)'), + n = -1.96, + Ea = (273, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+19, 'cm^3/(mol*s)'), + n = -1.9533, + Ea = (239, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+19, 'cm^3/(mol*s)'), + n = -2.1007, + Ea = (625, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+22, 'cm^3/(mol*s)'), + n = -2.9892, + Ea = (3863, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+24, 'cm^3/(mol*s)'), + n = -3.3287, + Ea = (7749, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.7e+18, 'cm^3/(mol*s)'), + n = -1.5805, + Ea = (7999, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 209, + label = "C2H5 + OH <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.2994, + Ea = (2505, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -1.3206, + Ea = (2569, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.7e+18, 'cm^3/(mol*s)'), + n = -1.5182, + Ea = (3185, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+21, 'cm^3/(mol*s)'), + n = -2.3515, + Ea = (6023, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+25, 'cm^3/(mol*s)'), + n = -3.2495, + Ea = (10576, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+22, 'cm^3/(mol*s)'), + n = -2.4427, + Ea = (12647, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 210, + label = "C2H5 + HO2 <=> CH3CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 211, + label = "C2H5 + O2 <=> CH3CH2OO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0001, 0.0003, 0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.3e+42, 'cm^3/(mol*s)'), + n = -11.12, + Ea = (5137, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2e+43, 'cm^3/(mol*s)'), n=-11.3, Ea=(5485, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.2e+44, 'cm^3/(mol*s)'), + n = -11.36, + Ea = (5850, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.2e+44, 'cm^3/(mol*s)'), + n = -11.32, + Ea = (6198, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+45, 'cm^3/(mol*s)'), + n = -11.33, + Ea = (6761, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+45, 'cm^3/(mol*s)'), + n = -11.15, + Ea = (7163, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.3e+44, 'cm^3/(mol*s)'), + n = -10.83, + Ea = (7564, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+43, 'cm^3/(mol*s)'), + n = -10.37, + Ea = (7810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4e+42, 'cm^3/(mol*s)'), n=-9.86, Ea=(8124, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.2e+40, 'cm^3/(mol*s)'), + n = -8.95, + Ea = (7857, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+37, 'cm^3/(mol*s)'), + n = -7.95, + Ea = (7525, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+34, 'cm^3/(mol*s)'), + n = -6.88, + Ea = (6913, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+30, 'cm^3/(mol*s)'), + n = -5.56, + Ea = (5909, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 212, + label = "C2H5 + O2 <=> C2H4 + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0001, 0.0003, 0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(9.1, 'cm^3/(mol*s)'), n=2.87, Ea=(-5099, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(12, 'cm^3/(mol*s)'), n=2.84, Ea=(-5029, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(28, 'cm^3/(mol*s)'), n=2.73, Ea=(-4780, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(110, 'cm^3/(mol*s)'), n=2.56, Ea=(-4380, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(960, 'cm^3/(mol*s)'), n=2.3, Ea=(-3735, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(13000, 'cm^3/(mol*s)'), n=1.98, Ea=(-2933, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (490000, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (-1790, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+07, 'cm^3/(mol*s)'), + n = 1.07, + Ea = (-497.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+09, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (1157, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+11, 'cm^3/(mol*s)'), + n = 0.04, + Ea = (2789, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.1e+12, 'cm^3/(mol*s)'), + n = -0.31, + Ea = (4501, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+12, 'cm^3/(mol*s)'), + n = -0.33, + Ea = (5728, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+11, 'cm^3/(mol*s)'), + n = 0.14, + Ea = (6373, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 213, + label = "C2H5 + O2 <=> CH2CH2OOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0001, 0.0003, 0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.2e+21, 'cm^3/(mol*s)'), + n = -5.53, + Ea = (-83.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.6e+23, 'cm^3/(mol*s)'), + n = -6.12, + Ea = (586.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.9e+25, 'cm^3/(mol*s)'), + n = -6.6, + Ea = (1279, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.9e+24, 'cm^3/(mol*s)'), + n = -6.19, + Ea = (1229, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.9e+25, 'cm^3/(mol*s)'), + n = -6.49, + Ea = (2026, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.9e+25, 'cm^3/(mol*s)'), + n = -6.26, + Ea = (2449, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.6e+26, 'cm^3/(mol*s)'), + n = -6.47, + Ea = (3598, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.7e+26, 'cm^3/(mol*s)'), + n = -6.29, + Ea = (4518, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+26, 'cm^3/(mol*s)'), + n = -6.03, + Ea = (5715, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.3e+25, 'cm^3/(mol*s)'), + n = -5.58, + Ea = (6793, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.6e+23, 'cm^3/(mol*s)'), + n = -4.74, + Ea = (7756, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.7e+20, 'cm^3/(mol*s)'), + n = -3.63, + Ea = (8319, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+15, 'cm^3/(mol*s)'), + n = -1.72, + Ea = (8034, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 214, + label = "C2H5 + O2 <=> cC2H4O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0001, 0.0003, 0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.4e-05, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-5618, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e-05, 'cm^3/(mol*s)'), + n = 4.16, + Ea = (-5537, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5e-05, 'cm^3/(mol*s)'), n=4.04, Ea=(-5260, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (0.00023, 'cm^3/(mol*s)'), + n = 3.85, + Ea = (-4825, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.0026, 'cm^3/(mol*s)'), + n = 3.55, + Ea = (-4121, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.052, 'cm^3/(mol*s)'), n=3.18, Ea=(-3238, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.1, 'cm^3/(mol*s)'), n=2.65, Ea=(-1928, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(610, 'cm^3/(mol*s)'), n=2.04, Ea=(-370.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(490000, 'cm^3/(mol*s)'), n=1.22, Ea=(1802, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5e+08, 'cm^3/(mol*s)'), n=0.39, Ea=(4218, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (8.8e+11, 'cm^3/(mol*s)'), + n = -0.49, + Ea = (7190, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+14, 'cm^3/(mol*s)'), + n = -1.09, + Ea = (9936, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.7e+14, 'cm^3/(mol*s)'), + n = -1.22, + Ea = (12500, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 215, + label = "C2H6 + HCO <=> C2H5 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.3, 'cm^3/(mol*s)'), n=3.74, Ea=(16933, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 216, + label = "C2H5 + HCO <=> C2H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 217, + label = "C2H5 + HCO <=> CH3 + CH2CHO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.2994, + Ea = (2505, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -1.3206, + Ea = (2569, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.7e+18, 'cm^3/(mol*s)'), + n = -1.5182, + Ea = (3185, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+21, 'cm^3/(mol*s)'), + n = -2.3515, + Ea = (6023, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+25, 'cm^3/(mol*s)'), + n = -3.2495, + Ea = (10576, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+22, 'cm^3/(mol*s)'), + n = -2.4427, + Ea = (12647, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 218, + label = "C2H5 + CH3 <=> C2H4 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 219, + label = "C2H5 + CH3OO <=> CH3CH2O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1410, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 220, + label = "C2H5 + C2H5 <=> C2H6 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 221, + label = "C2H3 + H <=> C2H4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.9e+13, 'cm^3/(mol*s)'), n=0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.1e+24, 'cm^6/(mol^2*s)'), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 222, + label = "C2H4 <=> H2CC + H2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8e+12, 's^-1'), n=0.44, Ea=(88800, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (7e+50, 'cm^3/(mol*s)'), + n = -9.31, + Ea = (99900, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.735, + T3 = (180, 'K'), + T1 = (1035, 'K'), + T2 = (5417, 'K'), + efficiencies = {'O': 6, '[Ar]': 0.7}, + ), +) + +entry( + index = 223, + label = "C2H4 + H <=> C2H3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.62, Ea=(11266, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 224, + label = "C2H4 + O <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.9e+17, 'cm^3/(mol*s)'), + n = -1.717, + Ea = (2891, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 225, + label = "C2H4 + O <=> CH3 + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e+27, 'cm^3/(mol*s)'), + n = -4.19, + Ea = (22819, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 226, + label = "C2H4 + O <=> CH3CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.7e+12, 'cm^3/(mol*s)'), + n = -0.4843, + Ea = (1957, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 227, + label = "C2H4 + O <=> CH2CHO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.2e+09, 'cm^3/(mol*s)'), + n = 0.9475, + Ea = (1723, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 228, + label = "C2H4 + O <=> CH2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.8e+06, 'cm^3/(mol*s)'), + n = 1.991, + Ea = (2858, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 229, + label = "C2H4 + O <=> CH2CO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+17, 'cm^3/(mol*s)'), + n = -1.831, + Ea = (3177, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 230, + label = "C2H4 + OH <=> C2H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 231, + label = "C2H4 + OH <=> CH3 + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.4, 'cm^3/(mol*s)'), n=2.92, Ea=(-1733, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(32, 'cm^3/(mol*s)'), n=2.71, Ea=(-1172, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(560, 'cm^3/(mol*s)'), n=2.36, Ea=(-181, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(180000, 'cm^3/(mol*s)'), n=1.68, Ea=(2061, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.4e+09, 'cm^3/(mol*s)'), + n = 0.56, + Ea = (6007, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = -0.5, + Ea = (11455, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 232, + label = "C2H4 + OH <=> CH3CHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.4e-07, 'cm^3/(mol*s)'), + n = 5.3, + Ea = (-2051, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.7e-05, 'cm^3/(mol*s)'), + n = 4.57, + Ea = (-618, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.4, 'cm^3/(mol*s)'), n=3.54, Ea=(1882, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.024, 'cm^3/(mol*s)'), n=3.91, Ea=(1723, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (8.3e+08, 'cm^3/(mol*s)'), + n = 1.01, + Ea = (10507, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+09, 'cm^3/(mol*s)'), + n = 0.81, + Ea = (13867, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 233, + label = "C2H4 + OH <=> CH2CHOH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(10000, 'cm^3/(mol*s)'), n=2.6, Ea=(4121, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(11000, 'cm^3/(mol*s)'), n=2.6, Ea=(4129, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.56, Ea=(4238, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(320000, 'cm^3/(mol*s)'), n=2.19, Ea=(5256, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.9e+08, 'cm^3/(mol*s)'), + n = 1.43, + Ea = (7829, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.6e+10, 'cm^3/(mol*s)'), + n = 0.75, + Ea = (11491, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 234, + label = "C2H4 + OH <=> CH2CH2OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.4e+47, 'cm^3/(mol*s)'), + n = -11.64, + Ea = (11099, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6e+37, 'cm^3/(mol*s)'), n=-9.76, Ea=(1995, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6e+37, 'cm^3/(mol*s)'), n=-9.65, Ea=(2363, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6e+37, 'cm^3/(mol*s)'), n=-8.14, Ea=(8043, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6e+37, 'cm^3/(mol*s)'), + n = -7.77, + Ea = (10736, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6e+37, 'cm^3/(mol*s)'), + n = -7.44, + Ea = (14269, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.4e+47, 'cm^3/(mol*s)'), + n = -11.64, + Ea = (11099, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5e+37, 'cm^3/(mol*s)'), n=-8.68, Ea=(5355, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.6e+35, 'cm^3/(mol*s)'), + n = -7.79, + Ea = (5017, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.3e+31, 'cm^3/(mol*s)'), + n = -6.91, + Ea = (2855, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3e+26, 'cm^3/(mol*s)'), n=-4.87, Ea=(2297, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.8e+19, 'cm^3/(mol*s)'), + n = -2.41, + Ea = (1011, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 235, + label = "C2H4 + HO2 <=> CH2CH2OOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0001, 0.0003, 0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.1e+20, 'cm^3/(mol*s)'), + n = -5.24, + Ea = (11030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.7e+20, 'cm^3/(mol*s)'), + n = -5.14, + Ea = (11430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+21, 'cm^3/(mol*s)'), + n = -5.24, + Ea = (12190, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+23, 'cm^3/(mol*s)'), + n = -5.53, + Ea = (12990, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.7e+25, 'cm^3/(mol*s)'), + n = -6.13, + Ea = (14140, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+27, 'cm^3/(mol*s)'), + n = -6.37, + Ea = (14980, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.7e+28, 'cm^3/(mol*s)'), + n = -6.6, + Ea = (16010, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.4e+29, 'cm^3/(mol*s)'), + n = -6.55, + Ea = (16800, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.7e+29, 'cm^3/(mol*s)'), + n = -6.27, + Ea = (17530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+28, 'cm^3/(mol*s)'), + n = -5.71, + Ea = (17940, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+26, 'cm^3/(mol*s)'), + n = -4.82, + Ea = (18070, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.1e+23, 'cm^3/(mol*s)'), + n = -3.77, + Ea = (17820, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+18, 'cm^3/(mol*s)'), + n = -2.17, + Ea = (16840, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 236, + label = "C2H4 + HO2 <=> cC2H4O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0001, 0.0003, 0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(10000, 'cm^3/(mol*s)'), n=2.42, Ea=(12050, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(11000, 'cm^3/(mol*s)'), n=2.41, Ea=(12060, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(11000, 'cm^3/(mol*s)'), n=2.41, Ea=(12070, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.41, Ea=(12080, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(13000, 'cm^3/(mol*s)'), n=2.39, Ea=(12120, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(20000, 'cm^3/(mol*s)'), n=2.34, Ea=(12230, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(60000, 'cm^3/(mol*s)'), n=2.2, Ea=(12530, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (420000, 'cm^3/(mol*s)'), + n = 1.96, + Ea = (13090, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (14120, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.3e+08, 'cm^3/(mol*s)'), + n = 1.02, + Ea = (15470, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+11, 'cm^3/(mol*s)'), + n = 0.45, + Ea = (17220, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.1e+12, 'cm^3/(mol*s)'), + n = 0.11, + Ea = (18750, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+12, 'cm^3/(mol*s)'), + n = 0.16, + Ea = (19980, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 237, + label = "C2H4 + O2 <=> C2H3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(60010, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 238, + label = "C2H4 + CH3 <=> C2H3 + CH4", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(980, 'cm^3/(mol*s)'), n=2.947, Ea=(15148, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (8.1e-05, 'cm^3/(mol*s)'), + n = 4.417, + Ea = (8836, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 239, + label = "C2H4 + CH2(S) <=> C2H3 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.8e+19, 'cm^3/(mol*s)'), + n = -1.95, + Ea = (6787, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+19, 'cm^3/(mol*s)'), + n = -1.8, + Ea = (4310, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.2e+24, 'cm^3/(mol*s)'), + n = -3.19, + Ea = (9759, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+24, 'cm^3/(mol*s)'), + n = -3.08, + Ea = (13894, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.4e+29, 'cm^3/(mol*s)'), + n = -4.28, + Ea = (23849, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.3e+12, 'cm^3/(mol*s)'), + n = 0.19, + Ea = (-110, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.3e+11, 'cm^3/(mol*s)'), n=0.54, Ea=(48, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.9e+09, 'cm^3/(mol*s)'), n=1.02, Ea=(600, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.5e+08, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (1228, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.1e+10, 'cm^3/(mol*s)'), + n = 0.55, + Ea = (5507, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 240, + label = "C2H2 + H <=> C2H3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.7e+10, 'cm^3/(mol*s)'), + n = 1.266, + Ea = (2709, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (6.3e+31, 'cm^6/(mol^2*s)'), + n = -4.664, + Ea = (3780, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7878, + T3 = (-10212, 'K'), + T1 = (1e-30, 'K'), + efficiencies = {'[C-]#[O+]': 2, '[H][H]': 2, 'O=C=O': 3, 'O': 5}, + ), +) + +entry( + index = 241, + label = "C2H3 + H <=> C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 242, + label = "C2H3 + O <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 243, + label = "C2H3 + OH <=> C2H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 244, + label = "C2H3 + HO2 <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 245, + label = "C2H3 + O2 <=> CH2CHOO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.6e+24, 'cm^3/(mol*s)'), + n = -5.45, + Ea = (9662, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.5e+56, 'cm^3/(mol*s)'), + n = -15.01, + Ea = (19160, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+64, 'cm^3/(mol*s)'), + n = -16.97, + Ea = (21290, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.3e+61, 'cm^3/(mol*s)'), + n = -15.79, + Ea = (20150, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.3e+53, 'cm^3/(mol*s)'), + n = -13.11, + Ea = (17300, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.2e+48, 'cm^3/(mol*s)'), + n = -11.21, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.3e+43, 'cm^3/(mol*s)'), + n = -9.38, + Ea = (14810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.4e+39, 'cm^3/(mol*s)'), + n = -8.04, + Ea = (14360, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.8e-09, 'cm^3/(mol*s)'), + n = 4.15, + Ea = (-4707, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+22, 'cm^3/(mol*s)'), + n = -4.52, + Ea = (2839, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2e+26, 'cm^3/(mol*s)'), n=-5.43, Ea=(2725, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.1e+28, 'cm^3/(mol*s)'), + n = -5.89, + Ea = (3154, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.1e+29, 'cm^3/(mol*s)'), + n = -5.8, + Ea = (3520, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.5e+28, 'cm^3/(mol*s)'), + n = -5.37, + Ea = (3636, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.3e+27, 'cm^3/(mol*s)'), + n = -4.95, + Ea = (3610, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1e+27, 'cm^3/(mol*s)'), n=-4.72, Ea=(3680, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 246, + label = "C2H3 + O2 <=> CHCHO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.9e+11, 'cm^3/(mol*s)'), + n = -0.11, + Ea = (2131, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.1e+09, 'cm^3/(mol*s)'), n=0.55, Ea=(46, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.5e+08, 'cm^3/(mol*s)'), n=0.56, Ea=(1, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+14, 'cm^3/(mol*s)'), n=-1.83, Ea=(5, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.6e+20, 'cm^3/(mol*s)'), + n = -2.84, + Ea = (7530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(9.2e+14, 'cm^3/(mol*s)'), n=-2.26, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.1e+25, 'cm^3/(mol*s)'), + n = -4.21, + Ea = (13050, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+30, 'cm^3/(mol*s)'), + n = -5.35, + Ea = (18430, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(9.9e+11, 'cm^3/(mol*s)'), n=-0.66, Ea=(-1, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.9e+14, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (4542, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = -0.72, + Ea = (3479, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5e+11, 'cm^3/(mol*s)'), n=-0.14, Ea=(1995, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.4e+10, 'cm^3/(mol*s)'), + n = 0.23, + Ea = (1573, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+14, 'cm^3/(mol*s)'), + n = -0.82, + Ea = (4450, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+11, 'cm^3/(mol*s)'), + n = 0.05, + Ea = (3774, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.2e+11, 'cm^3/(mol*s)'), + n = -0.02, + Ea = (5338, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 247, + label = "C2H3 + O2 <=> CH2CO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(870, 'cm^3/(mol*s)'), n=2.41, Ea=(6061, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(890, 'cm^3/(mol*s)'), n=2.41, Ea=(6078, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(940, 'cm^3/(mol*s)'), n=2.4, Ea=(6112, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=2.39, Ea=(6180, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=2.38, Ea=(6179, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1400, 'cm^3/(mol*s)'), n=2.36, Ea=(6074, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.5e+06, 'cm^3/(mol*s)'), + n = 1.42, + Ea = (8480, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+10, 'cm^3/(mol*s)'), + n = 0.36, + Ea = (12010, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(0.18, 'cm^3/(mol*s)'), n=3.12, Ea=(1331, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.21, 'cm^3/(mol*s)'), n=3.11, Ea=(1383, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.27, 'cm^3/(mol*s)'), n=3.08, Ea=(1496, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.53, 'cm^3/(mol*s)'), n=3.01, Ea=(1777, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4, 'cm^3/(mol*s)'), n=2.9, Ea=(2225, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.42, 'cm^3/(mol*s)'), n=2.93, Ea=(2052, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (0.00012, 'cm^3/(mol*s)'), + n = 4.21, + Ea = (2043, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.0013, 'cm^3/(mol*s)'), n=3.97, Ea=(3414, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 248, + label = "C2H3 + O2 <=> CH2CHO + O", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.2e+20, 'cm^3/(mol*s)'), + n = -2.67, + Ea = (6742, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(7e+20, 'cm^3/(mol*s)'), n=-2.67, Ea=(6713, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9e+20, 'cm^3/(mol*s)'), n=-2.7, Ea=(6724, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.5e+20, 'cm^3/(mol*s)'), + n = -2.65, + Ea = (6489, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+20, 'cm^3/(mol*s)'), + n = -2.53, + Ea = (6406, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+23, 'cm^3/(mol*s)'), + n = -3.22, + Ea = (8697, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.9e+25, 'cm^3/(mol*s)'), + n = -3.77, + Ea = (11530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.3e+25, 'cm^3/(mol*s)'), + n = -3.8, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2e+10, 'cm^3/(mol*s)'), + n = 0.62, + Ea = (-278, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+10, 'cm^3/(mol*s)'), + n = 0.62, + Ea = (-248, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.5e+10, 'cm^3/(mol*s)'), n=0.6, Ea=(-163, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+10, 'cm^3/(mol*s)'), n=0.58, Ea=(38, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.9e+09, 'cm^3/(mol*s)'), n=0.67, Ea=(248, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.7e+09, 'cm^3/(mol*s)'), n=0.72, Ea=(778, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.4e+09, 'cm^3/(mol*s)'), + n = 0.92, + Ea = (1219, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.1e+07, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (1401, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 249, + label = "C2H3 + O2 <=> C2H2 + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.1e+07, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (3322, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.8e+06, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (3216, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+07, 'cm^3/(mol*s)'), + n = 1.27, + Ea = (3311, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+07, 'cm^3/(mol*s)'), + n = 1.19, + Ea = (3367, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.1e+08, 'cm^3/(mol*s)'), n=1, Ea=(3695, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.3e+11, 'cm^3/(mol*s)'), + n = 0.12, + Ea = (5872, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 0.82, + Ea = (5617, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+17, 'cm^3/(mol*s)'), + n = -1.45, + Ea = (12230, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(48, 'cm^3/(mol*s)'), n=2.75, Ea=(-796, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(52, 'cm^3/(mol*s)'), n=2.73, Ea=(-768, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(56, 'cm^3/(mol*s)'), n=2.73, Ea=(-659, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(46, 'cm^3/(mol*s)'), n=2.76, Ea=(-493, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8, 'cm^3/(mol*s)'), n=3.07, Ea=(-601, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.5, 'cm^3/(mol*s)'), n=3.07, Ea=(86, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.5e+08, 'cm^3/(mol*s)'), n=0, Ea=(955, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(20, 'cm^3/(mol*s)'), n=2.94, Ea=(1847, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 250, + label = "C2H3 + O2 <=> OCHCHO + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.8e+14, 'cm^3/(mol*s)'), + n = -1.03, + Ea = (912, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5e+14, 'cm^3/(mol*s)'), n=-1.04, Ea=(923, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.4e+14, 'cm^3/(mol*s)'), + n = -1.07, + Ea = (983, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.7e+15, 'cm^3/(mol*s)'), + n = -1.29, + Ea = (1441, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+18, 'cm^3/(mol*s)'), + n = -2.13, + Ea = (3234, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+15, 'cm^3/(mol*s)'), + n = -1.09, + Ea = (2393, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+33, 'cm^3/(mol*s)'), + n = -6.5, + Ea = (14910, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.3e+31, 'cm^3/(mol*s)'), + n = -5.76, + Ea = (16250, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (0.00028, 'cm^3/(mol*s)'), + n = 4.04, + Ea = (-7019, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00035, 'cm^3/(mol*s)'), + n = 4.01, + Ea = (-6978, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00097, 'cm^3/(mol*s)'), + n = 3.89, + Ea = (-6768, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.5, 'cm^3/(mol*s)'), n=3.15, Ea=(-5496, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (130000, 'cm^3/(mol*s)'), + n = 1.67, + Ea = (-2931, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+15, 'cm^3/(mol*s)'), + n = -3.08, + Ea = (-4836, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3.8e+10, 'cm^3/(mol*s)'), n=0.22, Ea=(941, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+08, 'cm^3/(mol*s)'), n=0.83, Ea=(858, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 251, + label = "C2H3 + O2 <=> CH2O + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.4e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12610, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+15, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (513, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+36, 'cm^3/(mol*s)'), + n = -7.57, + Ea = (12490, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3e+35, 'cm^3/(mol*s)'), + n = -7.32, + Ea = (11820, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+36, 'cm^3/(mol*s)'), + n = -7.47, + Ea = (12460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.8e+35, 'cm^3/(mol*s)'), + n = -7.2, + Ea = (13430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.5e+20, 'cm^3/(mol*s)'), + n = -2.57, + Ea = (5578, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3e+33, 'cm^3/(mol*s)'), + n = -6.28, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.4e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12610, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+15, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (513, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+15, 'cm^3/(mol*s)'), + n = -1.29, + Ea = (521, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+15, 'cm^3/(mol*s)'), + n = -1.31, + Ea = (646, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+16, 'cm^3/(mol*s)'), + n = -1.36, + Ea = (1066, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+15, 'cm^3/(mol*s)'), + n = -1.18, + Ea = (1429, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+69, 'cm^3/(mol*s)'), + n = -19.23, + Ea = (14760, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4.7e+10, 'cm^3/(mol*s)'), n=0.19, Ea=(831, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 252, + label = "C2H3 + O2 <=> CH2O + H + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.5e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12640, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.3e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12610, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.1e+36, 'cm^3/(mol*s)'), + n = -7.57, + Ea = (12490, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.1e+35, 'cm^3/(mol*s)'), + n = -7.32, + Ea = (11820, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.7e+36, 'cm^3/(mol*s)'), + n = -7.47, + Ea = (12460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+36, 'cm^3/(mol*s)'), + n = -7.2, + Ea = (13430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.3e+20, 'cm^3/(mol*s)'), + n = -2.57, + Ea = (5578, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.1e+33, 'cm^3/(mol*s)'), + n = -6.28, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2e+16, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (515, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+16, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (513, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+16, 'cm^3/(mol*s)'), + n = -1.29, + Ea = (521, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -1.31, + Ea = (646, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+16, 'cm^3/(mol*s)'), + n = -1.36, + Ea = (1066, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.6e+15, 'cm^3/(mol*s)'), + n = -1.18, + Ea = (1429, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.7e+69, 'cm^3/(mol*s)'), + n = -19.23, + Ea = (14760, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.1e+11, 'cm^3/(mol*s)'), n=0.19, Ea=(831, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 253, + label = "C2H3 + O2 <=> CO + CH3O", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.2e+18, 'cm^3/(mol*s)'), + n = -2.66, + Ea = (3201, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+14, 'cm^3/(mol*s)'), + n = -1.32, + Ea = (886, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.3e+14, 'cm^3/(mol*s)'), + n = -1.33, + Ea = (901, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=-0.33, Ea=(-748, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+12, 'cm^3/(mol*s)'), n=-3, Ea=(-8995, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+24, 'cm^3/(mol*s)'), n=-5.63, Ea=(2, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -2.22, + Ea = (5178, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.8e+32, 'cm^3/(mol*s)'), + n = -6.45, + Ea = (16810, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.3e+09, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (-1717, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6e+11, 'cm^3/(mol*s)'), + n = -2.93, + Ea = (-9564, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.9e+11, 'cm^3/(mol*s)'), + n = -2.93, + Ea = (-10120, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.8e+21, 'cm^3/(mol*s)'), + n = -3.54, + Ea = (4772, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5e+15, 'cm^3/(mol*s)'), n=-1.62, Ea=(1849, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (9.3e+16, 'cm^3/(mol*s)'), + n = -1.96, + Ea = (3324, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+72, 'cm^3/(mol*s)'), + n = -20.69, + Ea = (15860, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+09, 'cm^3/(mol*s)'), + n = 0.31, + Ea = (1024, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 254, + label = "C2H3 + O2 <=> CO2 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.4e+35, 'cm^3/(mol*s)'), + n = -7.76, + Ea = (12630, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+35, 'cm^3/(mol*s)'), + n = -7.72, + Ea = (12520, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+34, 'cm^3/(mol*s)'), + n = -7.55, + Ea = (12140, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.3e+31, 'cm^3/(mol*s)'), + n = -6.7, + Ea = (10440, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+35, 'cm^3/(mol*s)'), + n = -7.75, + Ea = (12830, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.1e+35, 'cm^3/(mol*s)'), + n = -7.53, + Ea = (14050, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.8e+18, 'cm^3/(mol*s)'), + n = -2.44, + Ea = (5408, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+32, 'cm^3/(mol*s)'), + n = -6.32, + Ea = (16190, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.3e+13, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (406, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.2e+13, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (401, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.1e+13, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (397, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+13, 'cm^3/(mol*s)'), + n = -1.14, + Ea = (447, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+14, 'cm^3/(mol*s)'), + n = -1.26, + Ea = (988, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=-1.11, Ea=(1409, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.4e+70, 'cm^3/(mol*s)'), + n = -20.11, + Ea = (15430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(9.2e+08, 'cm^3/(mol*s)'), n=0.25, Ea=(855, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 255, + label = "C2H3 + CH2O <=> C2H4 + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.1e+07, 'cm^3/(mol*s)'), + n = 1.09, + Ea = (1807, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+07, 'cm^3/(mol*s)'), + n = 0.993, + Ea = (1995, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+08, 'cm^3/(mol*s)'), + n = 0.704, + Ea = (2596, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+10, 'cm^3/(mol*s)'), + n = 0.209, + Ea = (3934, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.5e+13, 'cm^3/(mol*s)'), + n = -0.726, + Ea = (6944, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.3e+14, 'cm^3/(mol*s)'), + n = -0.866, + Ea = (10966, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(17, 'cm^3/(mol*s)'), n=3.17, Ea=(9400, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (-2.3e+16, 'cm^3/(mol*s)'), + n = -1.269, + Ea = (20617, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-5.2e+16, 'cm^3/(mol*s)'), + n = -1.366, + Ea = (20805, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.5e+18, 'cm^3/(mol*s)'), + n = -1.769, + Ea = (22524, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-8.5e+19, 'cm^3/(mol*s)'), + n = -2.264, + Ea = (23862, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-4.4e+23, 'cm^3/(mol*s)'), + n = -3.278, + Ea = (27795, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-4.2e+24, 'cm^3/(mol*s)'), + n = -3.418, + Ea = (31817, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-2.1e+11, 'cm^3/(mol*s)'), + n = 0.618, + Ea = (30251, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 256, + label = "C2H3 + CH2O <=> C2H4 + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.3e+16, 'cm^3/(mol*s)'), + n = -1.269, + Ea = (20617, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.2e+16, 'cm^3/(mol*s)'), + n = -1.366, + Ea = (20805, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+18, 'cm^3/(mol*s)'), + n = -1.769, + Ea = (22524, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.5e+19, 'cm^3/(mol*s)'), + n = -2.264, + Ea = (23862, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+23, 'cm^3/(mol*s)'), + n = -3.278, + Ea = (27795, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.2e+24, 'cm^3/(mol*s)'), + n = -3.418, + Ea = (31817, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.1e+11, 'cm^3/(mol*s)'), + n = 0.618, + Ea = (30251, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 257, + label = "C2H3 + HCO <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 258, + label = "C2H3 + CH3 <=> C2H2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-765, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 259, + label = "C2H3 + CH <=> CH2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 260, + label = "C2H3 + CH3OH <=> C2H4 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+06, 'cm^3/(mol*s)'), n=1.51, Ea=(26630, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 261, + label = "C2H3 + CH3OH <=> C2H4 + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(0.018, 'cm^3/(mol*s)'), n=4.02, Ea=(23370, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 262, + label = "C2H3 + C2H3 <=> C2H4 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 263, + label = "C2H3 + C2H <=> C2H2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 264, + label = "C2H2 <=> C2H + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (9.1e+30, 'cm^3/(mol*s)'), + n = -3.7, + Ea = (127138, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[C-]#[O+]': 2, '[H][H]': 2, 'O=C=O': 3, 'O': 5}, + ), +) + +entry( + index = 265, + label = "C2H2 <=> H2CC", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(18000, 's^-1'), n=3.51, Ea=(43300, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.5e+15, 'cm^3/(mol*s)'), + n = -0.64, + Ea = (49700, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 266, + label = "C2H + H2 <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(410000, 'cm^3/(mol*s)'), n=2.39, Ea=(864, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 267, + label = "C2H2 + O <=> HCCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+07, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 268, + label = "C2H2 + O <=> CH2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.1e+06, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 269, + label = "C2H2 + OH <=> CH3 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(480000, 'cm^3/(mol*s)'), n=1.68, Ea=(-330, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.4e+06, 'cm^3/(mol*s)'), n=1.4, Ea=(227, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (7.7e+07, 'cm^3/(mol*s)'), + n = 1.05, + Ea = (1115, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+09, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (2579, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.3e+08, 'cm^3/(mol*s)'), + n = 0.92, + Ea = (3736, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(830000, 'cm^3/(mol*s)'), n=1.77, Ea=(4697, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 270, + label = "C2H2 + OH <=> HCCOH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (280000, 'cm^3/(mol*s)'), + n = 2.28, + Ea = (12419, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (750000, 'cm^3/(mol*s)'), + n = 2.16, + Ea = (12547, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 2.04, + Ea = (12669, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(12713, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.97, + Ea = (12810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.4e+06, 'cm^3/(mol*s)'), + n = 1.89, + Ea = (13603, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 271, + label = "C2H2 + OH <=> CHCHOH", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.9e+64, 'cm^3/(mol*s)'), + n = -18.57, + Ea = (10009, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.7e+59, 'cm^3/(mol*s)'), + n = -16.87, + Ea = (9087, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+28, 'cm^3/(mol*s)'), + n = -5.56, + Ea = (3724, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+44, 'cm^3/(mol*s)'), + n = -11.38, + Ea = (6299, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+24, 'cm^3/(mol*s)'), + n = -4.06, + Ea = (3261, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.2e+20, 'cm^3/(mol*s)'), + n = -2.8, + Ea = (2831, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.6e+33, 'cm^3/(mol*s)'), + n = -7.36, + Ea = (6392, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+32, 'cm^3/(mol*s)'), + n = -7.02, + Ea = (5933, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.4e+42, 'cm^3/(mol*s)'), + n = -9.96, + Ea = (11737, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.5e+31, 'cm^3/(mol*s)'), + n = -6.2, + Ea = (6635, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+31, 'cm^3/(mol*s)'), + n = -5.92, + Ea = (8761, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+29, 'cm^3/(mol*s)'), + n = -4.91, + Ea = (9734, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 272, + label = "C2H2 + OH <=> CH2CO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1700, 'cm^3/(mol*s)'), n=2.56, Ea=(-844, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.28, Ea=(-292, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(300000, 'cm^3/(mol*s)'), n=1.92, Ea=(598, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (7.5e+06, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (2106, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.1e+06, 'cm^3/(mol*s)'), + n = 1.65, + Ea = (3400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.45, Ea=(4477, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 273, + label = "C2H2 + OH <=> C2H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.6e+06, 'cm^3/(mol*s)'), + n = 2.14, + Ea = (17060, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 274, + label = "C2H2 + HO2 <=> CH2CHOO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5e+06, 'cm^3/(mol*s)'), n=-1.02, Ea=(9152, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6e+17, 'cm^3/(mol*s)'), + n = -3.82, + Ea = (10790, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+48, 'cm^3/(mol*s)'), + n = -12.82, + Ea = (25220, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+50, 'cm^3/(mol*s)'), + n = -13.07, + Ea = (27220, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.1e+46, 'cm^3/(mol*s)'), + n = -11.57, + Ea = (26880, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.6e+43, 'cm^3/(mol*s)'), + n = -10.24, + Ea = (26930, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+38, 'cm^3/(mol*s)'), + n = -8.49, + Ea = (26210, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+35, 'cm^3/(mol*s)'), + n = -7.26, + Ea = (26390, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.9e+26, 'cm^3/(mol*s)'), + n = -8.34, + Ea = (9249, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+129, 'cm^3/(mol*s)'), + n = -41.74, + Ea = (35930, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2e+18, 'cm^3/(mol*s)'), + n = -3.67, + Ea = (10480, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+21, 'cm^3/(mol*s)'), + n = -4.37, + Ea = (12220, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+22, 'cm^3/(mol*s)'), + n = -4.28, + Ea = (13080, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.1e+21, 'cm^3/(mol*s)'), + n = -3.78, + Ea = (13380, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+20, 'cm^3/(mol*s)'), + n = -3.3, + Ea = (13410, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+19, 'cm^3/(mol*s)'), + n = -2.91, + Ea = (13420, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 275, + label = "C2H2 + HO2 <=> CHCHO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.5e+09, 'cm^3/(mol*s)'), + n = 0.91, + Ea = (18500, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.9e+09, 'cm^3/(mol*s)'), + n = 0.9, + Ea = (18550, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+09, 'cm^3/(mol*s)'), + n = 0.88, + Ea = (18640, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+10, 'cm^3/(mol*s)'), + n = 0.77, + Ea = (19040, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.5e+09, 'cm^3/(mol*s)'), + n = 0.99, + Ea = (18810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.4e+10, 'cm^3/(mol*s)'), + n = 0.61, + Ea = (20740, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.7e+08, 'cm^3/(mol*s)'), + n = 1.23, + Ea = (15960, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+11, 'cm^3/(mol*s)'), + n = 0.48, + Ea = (17730, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.4e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (14690, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (14700, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (14730, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+07, 'cm^3/(mol*s)'), + n = 1.56, + Ea = (14790, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+08, 'cm^3/(mol*s)'), + n = 1.32, + Ea = (15090, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+08, 'cm^3/(mol*s)'), + n = 1.36, + Ea = (15420, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+07, 'cm^3/(mol*s)'), + n = 1.59, + Ea = (15910, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.2e+06, 'cm^3/(mol*s)'), + n = 1.73, + Ea = (16020, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 276, + label = "C2H2 + HO2 <=> CH2CO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.3e-07, 'cm^3/(mol*s)'), + n = 4.75, + Ea = (15530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.7e-07, 'cm^3/(mol*s)'), + n = 4.74, + Ea = (15550, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.2e-07, 'cm^3/(mol*s)'), + n = 4.81, + Ea = (15410, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e-07, 'cm^3/(mol*s)'), + n = 4.78, + Ea = (15460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1e-06, 'cm^3/(mol*s)'), n=4.69, Ea=(15640, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.7e-05, 'cm^3/(mol*s)'), + n = 4.22, + Ea = (16780, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.9, 'cm^3/(mol*s)'), n=2.97, Ea=(19730, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3600, 'cm^3/(mol*s)'), n=1.97, Ea=(23010, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.3e-14, 'cm^3/(mol*s)'), + n = 6.58, + Ea = (10270, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e-14, 'cm^3/(mol*s)'), + n = 6.59, + Ea = (10330, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4e-14, 'cm^3/(mol*s)'), n=6.36, Ea=(10270, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.3e-15, 'cm^3/(mol*s)'), + n = 6.7, + Ea = (10090, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(8.7e-21, 'cm^3/(mol*s)'), n=8.3, Ea=(8107, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (8.4e-22, 'cm^3/(mol*s)'), + n = 8.76, + Ea = (8804, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.9e-14, 'cm^3/(mol*s)'), + n = 6.67, + Ea = (13130, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.6e-12, 'cm^3/(mol*s)'), + n = 6.15, + Ea = (14730, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 277, + label = "C2H2 + HO2 <=> CH2CHO + O", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.5, 'cm^3/(mol*s)'), n=1.19, Ea=(12880, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.1e+08, 'cm^3/(mol*s)'), + n = 0.77, + Ea = (13600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+07, 'cm^3/(mol*s)'), + n = 1.09, + Ea = (13050, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3e+07, 'cm^3/(mol*s)'), n=0.98, Ea=(13310, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2e+74, 'cm^3/(mol*s)'), + n = -16.33, + Ea = (109200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.5e+14, 'cm^3/(mol*s)'), + n = -1.17, + Ea = (18350, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.6e+18, 'cm^3/(mol*s)'), + n = -2.27, + Ea = (22230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.8e+18, 'cm^3/(mol*s)'), + n = -2.09, + Ea = (24350, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (0.00029, 'cm^3/(mol*s)'), + n = 4.16, + Ea = (7736, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6100, 'cm^3/(mol*s)'), n=3.81, Ea=(8394, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (0.00054, 'cm^3/(mol*s)'), + n = 4.09, + Ea = (8044, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00025, 'cm^3/(mol*s)'), + n = 4.19, + Ea = (8203, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(66000, 'cm^3/(mol*s)'), n=1.85, Ea=(12360, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.29, 'cm^3/(mol*s)'), n=3.38, Ea=(10590, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2, 'cm^3/(mol*s)'), n=3.17, Ea=(11740, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.11, 'cm^3/(mol*s)'), n=3.52, Ea=(11980, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 278, + label = "C2H2 + HO2 <=> OCHCHO + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.5e+07, 'cm^3/(mol*s)'), + n = 0.48, + Ea = (11720, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.4e+07, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (11690, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+07, 'cm^3/(mol*s)'), + n = 0.49, + Ea = (11700, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+09, 'cm^3/(mol*s)'), + n = 0.06, + Ea = (12470, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7e+49, 'cm^3/(mol*s)'), + n = -10.18, + Ea = (77110, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+16, 'cm^3/(mol*s)'), + n = -2.03, + Ea = (17630, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.4e+16, 'cm^3/(mol*s)'), + n = -2.03, + Ea = (19590, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.9e+21, 'cm^3/(mol*s)'), + n = -3.32, + Ea = (25030, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.4e-06, 'cm^3/(mol*s)'), + n = 4.43, + Ea = (5578, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2e-06, 'cm^3/(mol*s)'), n=4.45, Ea=(5564, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.8e-06, 'cm^3/(mol*s)'), + n = 4.46, + Ea = (5654, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e-05, 'cm^3/(mol*s)'), + n = 4.17, + Ea = (6416, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (770000, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (11340, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.02, 'cm^3/(mol*s)'), n=3.38, Ea=(8696, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.0061, 'cm^3/(mol*s)'), n=3.53, Ea=(9217, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.068, 'cm^3/(mol*s)'), n=3.27, Ea=(10760, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 279, + label = "C2H2 + HO2 <=> CH2O + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.9e+13, 'cm^3/(mol*s)'), + n = -1.17, + Ea = (13750, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4.3, 'cm^3/(mol*s)'), n=2.64, Ea=(7253, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.6e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4525, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.3e+102, 'cm^3/(mol*s)'), + n = -24.18, + Ea = (138600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.2e+15, 'cm^3/(mol*s)'), + n = -1.75, + Ea = (15180, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.3e+35, 'cm^3/(mol*s)'), + n = -7.77, + Ea = (26970, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+28, 'cm^3/(mol*s)'), + n = -5.3, + Ea = (25130, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+16, 'cm^3/(mol*s)'), + n = -1.7, + Ea = (20030, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(8.4, 'cm^3/(mol*s)'), n=2.56, Ea=(7382, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.6e+13, 'cm^3/(mol*s)'), + n = -1.05, + Ea = (13520, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6.9e+09, 'cm^3/(mol*s)'), n=0, Ea=(11720, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (8.1e+07, 'cm^3/(mol*s)'), + n = 0.6, + Ea = (10850, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3.5, 'cm^3/(mol*s)'), n=2.69, Ea=(8025, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (9.8e+06, 'cm^3/(mol*s)'), + n = 0.91, + Ea = (11710, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(18000, 'cm^3/(mol*s)'), n=1.7, Ea=(11250, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.3e-06, 'cm^3/(mol*s)'), + n = 4.31, + Ea = (6829, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 280, + label = "C2H2 + HO2 <=> CH2O + H + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.1e+13, 'cm^3/(mol*s)'), + n = -1.17, + Ea = (13750, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(9.9, 'cm^3/(mol*s)'), n=2.64, Ea=(7253, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.1e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4525, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.8e+102, 'cm^3/(mol*s)'), + n = -24.18, + Ea = (138600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+16, 'cm^3/(mol*s)'), + n = -1.75, + Ea = (15180, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+36, 'cm^3/(mol*s)'), + n = -7.77, + Ea = (26970, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+28, 'cm^3/(mol*s)'), + n = -5.3, + Ea = (25130, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.8e+16, 'cm^3/(mol*s)'), + n = -1.7, + Ea = (20030, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(20, 'cm^3/(mol*s)'), n=2.56, Ea=(7382, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.6e+13, 'cm^3/(mol*s)'), + n = -1.05, + Ea = (13520, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.6e+10, 'cm^3/(mol*s)'), n=0, Ea=(11720, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.9e+08, 'cm^3/(mol*s)'), + n = 0.6, + Ea = (10850, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(8.3, 'cm^3/(mol*s)'), n=2.69, Ea=(8025, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.3e+07, 'cm^3/(mol*s)'), + n = 0.91, + Ea = (11710, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(42000, 'cm^3/(mol*s)'), n=1.7, Ea=(11250, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e-05, 'cm^3/(mol*s)'), n=4.31, Ea=(6829, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 281, + label = "C2H2 + HO2 <=> CO + CH3O", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(49510, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.8e+08, 'cm^3/(mol*s)'), + n = 0.01, + Ea = (11920, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.1e+07, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (11650, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.9e+69, 'cm^3/(mol*s)'), + n = -15.85, + Ea = (102500, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.7e+12, 'cm^3/(mol*s)'), + n = -1.25, + Ea = (14570, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.3e+23, 'cm^3/(mol*s)'), + n = -4.45, + Ea = (21210, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+22, 'cm^3/(mol*s)'), + n = -3.96, + Ea = (22650, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+18, 'cm^3/(mol*s)'), + n = -2.57, + Ea = (22360, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=1.23, Ea=(9903, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (9.7e-07, 'cm^3/(mol*s)'), + n = 4.15, + Ea = (5173, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e-08, 'cm^3/(mol*s)'), + n = 4.62, + Ea = (4517, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (540000, 'cm^3/(mol*s)'), + n = 0.86, + Ea = (10700, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00054, 'cm^3/(mol*s)'), + n = 3.42, + Ea = (7218, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(290, 'cm^3/(mol*s)'), n=1.84, Ea=(10460, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.1, 'cm^3/(mol*s)'), n=2.3, Ea=(10560, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (0.00069, 'cm^3/(mol*s)'), + n = 3.42, + Ea = (9329, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 282, + label = "C2H2 + HO2 <=> CO2 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2e-07, 'cm^3/(mol*s)'), + n = 4.31, + Ea = (4614, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e-07, 'cm^3/(mol*s)'), + n = 4.32, + Ea = (4622, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+142, 'cm^3/(mol*s)'), + n = -35.04, + Ea = (188700, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4e+84, 'cm^3/(mol*s)'), + n = -19.8, + Ea = (119800, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=-1.6, Ea=(14980, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (8.6e+28, 'cm^3/(mol*s)'), + n = -6.15, + Ea = (24030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+27, 'cm^3/(mol*s)'), + n = -5.42, + Ea = (25380, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+15, 'cm^3/(mol*s)'), + n = -1.8, + Ea = (20370, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2e+08, 'cm^3/(mol*s)'), n=0, Ea=(11790, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+08, 'cm^3/(mol*s)'), n=0, Ea=(11780, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 0.95, + Ea = (10200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+06, 'cm^3/(mol*s)'), + n = 0.68, + Ea = (10810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.0093, 'cm^3/(mol*s)'), n=3, Ea=(7659, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(19000, 'cm^3/(mol*s)'), n=1.26, Ea=(11230, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(290, 'cm^3/(mol*s)'), n=1.79, Ea=(11240, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.9e-07, 'cm^3/(mol*s)'), + n = 4.21, + Ea = (7314, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 283, + label = "C2H2 + O2 <=> HCO + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(6.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(53250, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.7e+07, 'cm^3/(mol*s)'), + n = 1.67, + Ea = (70960, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 284, + label = "C2H2 + O2 <=> HCO + H + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.7e+33, 'cm^3/(mol*s)'), + n = -5.633, + Ea = (82336, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+26, 'cm^3/(mol*s)'), + n = -3.525, + Ea = (73959, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +# Currently RMG does not accept reactions with more than 3 products in its solver. +# entry( +# index = 285, +# label = "C2H2 + O2 <=> H + CO + H + CO", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (1.218e+32, 'cm^3/(mol*s)'), +# n = -4.869, +# Ea = (93010.6, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# ) + +entry( + index = 286, + label = "C2H2 + CH2(S) <=> C2H2 + CH2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 287, + label = "H2CC + H <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 288, + label = "H2CC + OH <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 289, + label = "H2CC + O2 <=> CH2 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 290, + label = "C2 + H2 <=> C2H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(400000, 'cm^3/(mol*s)'), n=2.4, Ea=(1000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 291, + label = "C2H + O <=> CH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 292, + label = "C2H + OH <=> HCCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 293, + label = "C2H + OH <=> C2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+07, 'cm^3/(mol*s)'), n=2, Ea=(8000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 294, + label = "C2H + O2 <=> CO + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.7e+13, 'cm^3/(mol*s)'), n=-0.16, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 295, + label = "C2H + CH4 <=> CH3 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(976, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 296, + label = "C2 <=> C + C", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.5e+16, 'cm^3/(mol*s)'), n=0, Ea=(142300, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), +) + +entry( + index = 297, + label = "C2 + O <=> C + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 298, + label = "C2 + OH <=> C2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 299, + label = "C2 + O2 <=> CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(980, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 300, + label = "CH3CH2OH <=> CH2OH + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.3e+51, 's^-1'), n=-10.59, Ea=(100869, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.2e+59, 's^-1'), n=-13.98, Ea=(99850, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+66, 's^-1'), n=-15.3, Ea=(105331, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.6e+64, 's^-1'), n=-14.47, Ea=(107039, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+58, 's^-1'), n=-12.29, Ea=(105708, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+47, 's^-1'), n=-8.96, Ea=(101002, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 301, + label = "CH3CH2OH <=> C2H5 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(8.1e+46, 's^-1'), n=-11.33, Ea=(110991, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+56, 's^-1'), n=-13.49, Ea=(107178, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.7e+63, 's^-1'), n=-14.99, Ea=(109561, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+65, 's^-1'), n=-14.89, Ea=(112282, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+61, 's^-1'), n=-13.4, Ea=(113016, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.2e+51, 's^-1'), n=-10.34, Ea=(109879, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 302, + label = "CH3CH2OH <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.4e+59, 's^-1'), n=-14.22, Ea=(83625, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.6e+57, 's^-1'), n=-13.29, Ea=(85214, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+52, 's^-1'), n=-11.52, Ea=(84698, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.2e+43, 's^-1'), n=-8.9, Ea=(81461, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.6e+32, 's^-1'), n=-5.6, Ea=(76019, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8e+20, 's^-1'), n=-2.06, Ea=(69426, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 303, + label = "CH3CHOH + H <=> CH3CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.9e+42, 'cm^3/(mol*s)'), + n = -10.77, + Ea = (8942, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+55, 'cm^3/(mol*s)'), + n = -13.56, + Ea = (14306, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+53, 'cm^3/(mol*s)'), + n = -12.33, + Ea = (14505, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+50, 'cm^3/(mol*s)'), + n = -11.04, + Ea = (15896, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+40, 'cm^3/(mol*s)'), + n = -7.82, + Ea = (12916, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 304, + label = "CH3CH2OH + H <=> CH3CHOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(8800, 'cm^3/(mol*s)'), n=2.68, Ea=(2913, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 305, + label = "CH3CH2OH + H <=> CH2CH2OH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5300, 'cm^3/(mol*s)'), n=2.81, Ea=(7491, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 306, + label = "CH3CH2OH + H <=> CH3CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(950, 'cm^3/(mol*s)'), n=3.14, Ea=(8696, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 307, + label = "CH3CH2OH + O <=> CH2CH2OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(970, 'cm^3/(mol*s)'), n=3.23, Ea=(4660, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 308, + label = "CH3CH2OH + O <=> CH3CHOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=2.47, Ea=(876, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 309, + label = "CH3CH2OH + O <=> CH3CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(0.0015, 'cm^3/(mol*s)'), n=4.7, Ea=(1730, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 310, + label = "CH3CH2OH + OH <=> CH3CHOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(450, 'cm^3/(mol*s)'), n=3.11, Ea=(-2666, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 311, + label = "CH3CH2OH + OH <=> CH2CH2OH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(9400, 'cm^3/(mol*s)'), n=2.67, Ea=(-1004, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 312, + label = "CH3CH2OH + OH <=> CH3CH2O + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2400, 'cm^3/(mol*s)'), n=2.82, Ea=(-691, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (7.9e+07, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-303, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 313, + label = "CH3CH2OH + HO2 <=> CH3CHOH + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 314, + label = "CH3CH2OH + HO2 <=> CH2CH2OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 315, + label = "CH3CH2OH + HO2 <=> CH3CH2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(24000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 316, + label = "CH3CH2OH + CH3 <=> CH3CHOH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(20, 'cm^3/(mol*s)'), n=3.37, Ea=(7630, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 317, + label = "CH3CH2OH + CH3 <=> CH2CH2OH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2, 'cm^3/(mol*s)'), n=3.57, Ea=(7717, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 318, + label = "CH3CH2OH + CH3 <=> CH3CH2O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(330, 'cm^3/(mol*s)'), n=3.3, Ea=(12283, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 319, + label = "CH3CHOH <=> CH3CHO + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.2e+09, 's^-1'), n=1.31, Ea=(33778, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(1.8e+16, 'cm^3/(mol*s)'), n=0, Ea=(20782, 'cal/mol'), T0=(1, 'K')), + alpha = 0.187, + T3 = (65.2, 'K'), + T1 = (2568, 'K'), + T2 = (41226, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 320, + label = "CH3CHOH <=> CH2CHOH + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.4e+09, 's^-1'), n=1.33, Ea=(35974, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(8.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(21517, 'cal/mol'), T0=(1, 'K')), + alpha = 0.473, + T3 = (10, 'K'), + T1 = (2218, 'K'), + T2 = (2615, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 321, + label = "CH3CHOH <=> CH3 + CH2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.2e+09, 's^-1'), n=1.18, Ea=(33987, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(5.9e+15, 'cm^3/(mol*s)'), n=0, Ea=(21333, 'cal/mol'), T0=(1, 'K')), + alpha = 0.124, + T3 = (1, 'K'), + T1 = (1729, 'K'), + T2 = (50000, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 322, + label = "CH3CHOH + H <=> CH2CHOH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+12, 'cm^3/(mol*s)'), + n = 0.2728, + Ea = (-334, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 323, + label = "CH3CHOH + H <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2e+17, 'cm^3/(mol*s)'), + n = -1.166, + Ea = (284, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+17, 'cm^3/(mol*s)'), + n = -1.162, + Ea = (266, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+17, 'cm^3/(mol*s)'), + n = -1.216, + Ea = (386, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+20, 'cm^3/(mol*s)'), + n = -2.079, + Ea = (3148, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.3e+23, 'cm^3/(mol*s)'), + n = -2.996, + Ea = (7954, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+20, 'cm^3/(mol*s)'), + n = -1.812, + Ea = (9448, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 324, + label = "CH3CHOH + H <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.4e+17, 'cm^3/(mol*s)'), + n = -0.912, + Ea = (3081, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+17, 'cm^3/(mol*s)'), + n = -0.923, + Ea = (3116, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+17, 'cm^3/(mol*s)'), + n = -1.052, + Ea = (3509, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.3e+20, 'cm^3/(mol*s)'), + n = -1.795, + Ea = (5893, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5e+24, 'cm^3/(mol*s)'), + n = -2.949, + Ea = (10754, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4e+23, 'cm^3/(mol*s)'), + n = -2.527, + Ea = (13637, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 325, + label = "CH3CHOH + H <=> C2H5 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0.021, Ea=(4442, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.4e+13, 'cm^3/(mol*s)'), + n = 0.01, + Ea = (4476, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+14, 'cm^3/(mol*s)'), + n = -0.095, + Ea = (4790, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -0.697, + Ea = (6677, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+20, 'cm^3/(mol*s)'), + n = -1.943, + Ea = (11331, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.3e+21, 'cm^3/(mol*s)'), + n = -2.106, + Ea = (15269, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 326, + label = "CH3CHOH + O <=> CH3CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 327, + label = "CH3CHOH + OH <=> CH3CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 328, + label = "CH3CHOH + HO2 <=> CH3CHO + OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 329, + label = "CH3CHOH + O2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.637, + Ea = (838, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.637, + Ea = (838, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.637, + Ea = (838, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.638, + Ea = (839, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+18, 'cm^3/(mol*s)'), + n = -1.771, + Ea = (1120, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.8e+20, 'cm^3/(mol*s)'), + n = -2.429, + Ea = (3090, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 330, + label = "CH3CHOH + O2 <=> CH2CHOH + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(510, 'cm^3/(mol*s)'), n=2.495, Ea=(-414, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(510, 'cm^3/(mol*s)'), n=2.496, Ea=(-414, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(530, 'cm^3/(mol*s)'), n=2.49, Ea=(-402, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(760, 'cm^3/(mol*s)'), n=2.45, Ea=(-296, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8900, 'cm^3/(mol*s)'), n=2.146, Ea=(470, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (440000, 'cm^3/(mol*s)'), + n = 1.699, + Ea = (2330, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 331, + label = "CH2CH2OH <=> CH2CHOH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0013, 1, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.7e+15, 's^-1'), n=-1.92, Ea=(29383, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.3e+28, 's^-1'), n=-5.26, Ea=(35583, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.7e+27, 's^-1'), n=-4.44, Ea=(37205, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 332, + label = "CH2CH2OH + H <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.7e+17, 'cm^3/(mol*s)'), + n = -1.184, + Ea = (335, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+17, 'cm^3/(mol*s)'), + n = -1.176, + Ea = (299, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+18, 'cm^3/(mol*s)'), + n = -1.461, + Ea = (1107, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+22, 'cm^3/(mol*s)'), + n = -2.599, + Ea = (5235, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+23, 'cm^3/(mol*s)'), + n = -2.883, + Ea = (9307, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+16, 'cm^3/(mol*s)'), + n = -0.716, + Ea = (8767, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 333, + label = "CH2CH2OH + H <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.5e+17, 'cm^3/(mol*s)'), + n = -0.903, + Ea = (3024, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+17, 'cm^3/(mol*s)'), + n = -0.935, + Ea = (3120, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+18, 'cm^3/(mol*s)'), + n = -1.243, + Ea = (4062, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+22, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (7693, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+25, 'cm^3/(mol*s)'), + n = -3.1, + Ea = (12454, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.5e+20, 'cm^3/(mol*s)'), + n = -1.693, + Ea = (13429, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 334, + label = "CH2CH2OH + H <=> C2H5 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.6e+13, 'cm^3/(mol*s)'), + n = 0.05139, + Ea = (4302, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.6e+13, 'cm^3/(mol*s)'), + n = 0.02101, + Ea = (4392, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.4e+14, 'cm^3/(mol*s)'), + n = -0.21686, + Ea = (5113, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.15762, + Ea = (8193, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+22, 'cm^3/(mol*s)'), + n = -2.27331, + Ea = (13261, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.1e+19, 'cm^3/(mol*s)'), + n = -1.50969, + Ea = (15534, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 335, + label = "CH2CH2OH + H <=> CH3CH2OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.2e+17, 'cm^3/(mol*s)'), + n = -0.99, + Ea = (1580, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2e+41, 'cm^6/(mol^2*s)'), + n = -7.08, + Ea = (6685, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.8422, + T3 = (125, 'K'), + T1 = (2219, 'K'), + T2 = (6882, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 336, + label = "CH2CH2OH + O <=> CH2O + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 337, + label = "CH2CH2OH + OH <=> CH2CHOH + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.3e+19, 'cm^3/(mol*s)'), + n = -1.96, + Ea = (273, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+19, 'cm^3/(mol*s)'), + n = -1.9533, + Ea = (239, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+19, 'cm^3/(mol*s)'), + n = -2.1007, + Ea = (625, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+22, 'cm^3/(mol*s)'), + n = -2.9892, + Ea = (3863, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+24, 'cm^3/(mol*s)'), + n = -3.3287, + Ea = (7749, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.7e+18, 'cm^3/(mol*s)'), + n = -1.5805, + Ea = (7999, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 338, + label = "CH2CH2OH + HO2 <=> CH3CH2OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 339, + label = "CH2CH2OH + HO2 => CH2OH + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 340, + label = "CH2CH2OH + O2 <=> HOCH2CH2OO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.5e+44, 'cm^3/(mol*s)'), + n = -11.15, + Ea = (5523, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+42, 'cm^3/(mol*s)'), + n = -10.34, + Ea = (5913, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.4e+38, 'cm^3/(mol*s)'), + n = -8.77, + Ea = (5859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+32, 'cm^3/(mol*s)'), + n = -6.58, + Ea = (5046, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.2e+26, 'cm^3/(mol*s)'), + n = -4.46, + Ea = (3940, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 341, + label = "CH2CH2OH + O2 <=> CH2CHOH + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.3e+53, 'cm^3/(mol*s)'), + n = -11.88, + Ea = (35927, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=-0.79, Ea=(877, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.6e+13, 'cm^3/(mol*s)'), + n = -0.88, + Ea = (3074, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+20, 'cm^3/(mol*s)'), + n = -2.85, + Ea = (8516, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+30, 'cm^3/(mol*s)'), + n = -5.51, + Ea = (16616, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.3e+10, 'cm^3/(mol*s)'), + n = -0.15, + Ea = (-791, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+61, 'cm^3/(mol*s)'), + n = -14.17, + Ea = (43492, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6000, 'cm^3/(mol*s)'), n=-10, Ea=(199, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6000, 'cm^3/(mol*s)'), n=-10, Ea=(199, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6000, 'cm^3/(mol*s)'), n=-10, Ea=(199, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 342, + label = "CH2CH2OH + O2 <=> CH2O + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.6e+22, 'cm^3/(mol*s)'), + n = -3.95, + Ea = (1210, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+24, 'cm^3/(mol*s)'), + n = -4.31, + Ea = (2664, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+24, 'cm^3/(mol*s)'), + n = -4.36, + Ea = (4396, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3e+25, 'cm^3/(mol*s)'), n=-4.5, Ea=(6763, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.2e+29, 'cm^3/(mol*s)'), + n = -5.44, + Ea = (11323, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 343, + label = "CH3CH2O <=> CH3 + CH2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.3e+10, 's^-1'), n=0.93, Ea=(17098, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.7e+25, 'cm^3/(mol*s)'), + n = 0.93, + Ea = (16532, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.426, + T3 = (0.3, 'K'), + T1 = (2278, 'K'), + T2 = (100000, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 344, + label = "CH3CHO + H <=> CH3CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.6e+07, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (7090, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 345, + label = "CH3CH2O + H <=> CH2OH + CH3", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius( + A = (2.6e+18, 'cm^3/(mol*s)'), + n = -1.05, + Ea = (5128, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius(A=(3e+11, 'cm^6/(mol^2*s)'), n=0.893, Ea=(17, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), +) + +entry( + index = 346, + label = "CH3CH2O + H <=> CH3CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+09, 'cm^3/(mol*s)'), n=1.15, Ea=(673, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 347, + label = "CH3CH2O + OH <=> CH3CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 348, + label = "CH3CH2O + O2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(645, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 349, + label = "CH3CH2O + CO <=> C2H5 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.5e+25, 'cm^3/(mol*s)'), + n = -4.93, + Ea = (9080, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 350, + label = "CH3CHO <=> CH3 + HCO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.7e+22, 's^-1'), n=-1.74, Ea=(86355, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.1e+59, 'cm^3/(mol*s)'), + n = -11.3, + Ea = (95912, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.18, + T3 = (462, 'K'), + T1 = (167730, 'K'), + T2 = (1.58e+06, 'K'), + efficiencies = {'C': 4.23, 'O=C=O': 2.86, 'CC': 4.23, 'O': 8.57, '[H][H]': 2.86, 'N#N': 1.43, '[C-]#[O+]': 2.14}, + ), +) + +entry( + index = 351, + label = "CH3CHO <=> CH2CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(4e+44, 's^-1'), n=-10.07, Ea=(87428, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.4e+44, 's^-1'), n=-10.05, Ea=(88422, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.5e+44, 's^-1'), n=-9.77, Ea=(90905, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+45, 's^-1'), n=-9.55, Ea=(94879, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 352, + label = "CH3CHO <=> CH4 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(5.1e+45, 's^-1'), n=-9.85, Ea=(89018, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+45, 's^-1'), n=-9.65, Ea=(87925, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+45, 's^-1'), n=-9.43, Ea=(89415, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+45, 's^-1'), n=-9.1, Ea=(92793, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 353, + label = "CH3CHO <=> CH2CHOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(7.3e+45, 's^-1'), n=-10.04, Ea=(78785, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.9e+45, 's^-1'), n=-9.86, Ea=(78884, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+46, 's^-1'), n=-9.76, Ea=(81964, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+45, 's^-1'), n=-9.35, Ea=(84645, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 354, + label = "CH3CHO + H <=> CH3CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(130000, 'cm^3/(mol*s)'), n=2.58, Ea=(1219, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 355, + label = "CH3CHO + H <=> CH2CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2700, 'cm^3/(mol*s)'), n=3.1, Ea=(5203, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 356, + label = "CH3CHO + O <=> CH3CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1808, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 357, + label = "CH3CHO + O <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(90000, 'cm^3/(mol*s)'), n=2.8, Ea=(5800, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 358, + label = "CH3CHO + OH <=> CH3CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-709, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 359, + label = "CH3CHO + OH <=> CH2CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(5313, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 360, + label = "CH3CHO + HO2 <=> CH3CO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 361, + label = "CH3CHO + HO2 <=> CH2CHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 362, + label = "CH3CHO + O2 <=> CH3CO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37554, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 363, + label = "CH3CHO + O2 <=> CH2CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+07, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (49548, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 364, + label = "CH3CHO + CH3 <=> CH3CO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e-08, 'cm^3/(mol*s)'), + n = 6.21, + Ea = (1629, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 365, + label = "CH3CHO + CH3 <=> CH2CHO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.18, 'cm^3/(mol*s)'), n=3.44, Ea=(10384, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 366, + label = "CH3CHO + CH3O <=> CH3CO + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(2981, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 367, + label = "CH3CHO + CH3O <=> CH2CHO + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(7100, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 368, + label = "CH3CHO + CH3OO <=> CH3CO + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 369, + label = "CH3CHO + CH3OO <=> CH2CHO + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 370, + label = "CH3CHO + C2H3 <=> CH2CHO + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.2, 'cm^3/(mol*s)'), n=3.96, Ea=(25990, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 371, + label = "CH3CHO + C2H3 <=> CH3CO + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.16, 'cm^3/(mol*s)'), n=3.62, Ea=(16810, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 372, + label = "cC2H4O <=> CH2CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 's^-1'), n=0.2, Ea=(71780, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 373, + label = "cC2H4O <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+13, 's^-1'), n=0.4, Ea=(61880, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 374, + label = "cC2H4O <=> CH3CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 's^-1'), n=0.25, Ea=(65310, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 375, + label = "cC2H4O <=> CH2CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+12, 's^-1'), n=-0.2, Ea=(63030, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 376, + label = "cC2H4O <=> CH3CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+12, 's^-1'), n=-0.75, Ea=(46424, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 377, + label = "cC2H4O <=> C2H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.6e+12, 's^-1'), n=0.06, Ea=(69530, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 378, + label = "cC2H4O + H <=> CH3CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(10950, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 379, + label = "cC2H4O + H <=> cC2H3O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(8310, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 380, + label = "cC2H4O + H <=> C2H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+09, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 381, + label = "cC2H4O + H <=> C2H4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 382, + label = "cC2H4O + O <=> cC2H3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(5250, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 383, + label = "cC2H4O + OH <=> cC2H3O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(3610, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 384, + label = "cC2H4O + HO2 <=> cC2H3O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(17000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 385, + label = "cC2H4O + O2 <=> cC2H3O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(61500, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 386, + label = "cC2H4O + CH3 <=> cC2H3O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(11830, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 387, + label = "CH2CHOH + H <=> CH2CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1500, 'cm^3/(mol*s)'), n=3.077, Ea=(7230, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 388, + label = "CH2CHOH + H <=> CHCHOH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+07, 'cm^3/(mol*s)'), + n = 2.03, + Ea = (15180, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 389, + label = "CH2CHOH + O <=> CH2OH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(1494, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(6855, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 390, + label = "CH2CHOH + O <=> CH2OH + H + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.7e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (26782, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.3e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (21421, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 391, + label = "CH2CHOH + O <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+07, 'cm^3/(mol*s)'), n=2, Ea=(4400, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 392, + label = "CH2CHOH + OH <=> CHCHOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 393, + label = "CH2CHOH + OH <=> CH2CHO + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2400, 'cm^3/(mol*s)'), n=2.82, Ea=(-691, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (7.9e+07, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-303, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 394, + label = "CH2CHOH + HO2 <=> CH2CHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 395, + label = "CH2CHOH + HO2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=1.67, Ea=(6810, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 396, + label = "CH2CHOH + O2 => CH2O + HCO + OH", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.5e+07, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (39000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-2.1e+17, 'cm^3/(mol*s)'), + n = -0.673, + Ea = (58927, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +# Currently RMG does not accept reactions with more than 3 products in its solver. +# entry( +# index = 397, +# label = "CH2CHOH + O2 => CH2O + H + CO + OH", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius( +# A = (2.1e+17, 'cm^3/(mol*s)'), +# n = -0.673, +# Ea = (58927, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# ) + +entry( + index = 398, + label = "CHCHOH <=> HCCOH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(4.4e+29, 's^-1'), n=-6.153, Ea=(51383, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+31, 's^-1'), n=-6.153, Ea=(51383, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+32, 's^-1'), n=-6.168, Ea=(52239, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.5e+29, 's^-1'), n=-5.057, Ea=(52377, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 399, + label = "CHCHOH + H <=> CH2CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 400, + label = "CHCHOH + H <=> HCCOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 401, + label = "CHCHOH + O <=> OCHCHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 402, + label = "CHCHOH + OH <=> HCCOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 403, + label = "CHCHOH + O2 <=> OCHCHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-187, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 404, + label = "CHCHOH + O2 <=> HOCHO + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(-1.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-187, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 405, + label = "CHCHOH + O2 <=> HOCHO + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+22, 'cm^3/(mol*s)'), + n = -2.498, + Ea = (20266, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 406, + label = "CHCHOH + CH2O <=> CH2CHOH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5400, 'cm^3/(mol*s)'), n=2.81, Ea=(5860, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-3.2e+13, 'cm^3/(mol*s)'), + n = 0.337, + Ea = (25787, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 407, + label = "CHCHOH + CH2O <=> CH2CHOH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.2e+13, 'cm^3/(mol*s)'), + n = 0.337, + Ea = (25787, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 408, + label = "CHCHOH + HCO <=> CH2CHOH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 409, + label = "CHCHOH + CH3 <=> HCCOH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 410, + label = "cC2H3O <=> CH2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+31, 's^-1'), n=-6.9, Ea=(14994, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 411, + label = "cC2H3O <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 's^-1'), n=0, Ea=(14863, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 412, + label = "cC2H3O <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(7.1e+12, 's^-1'), n=0, Ea=(14280, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 413, + label = "CH3CO <=> CH3 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(6.9e+14, 's^-1'), n=-1.97, Ea=(14585, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+15, 's^-1'), n=-2, Ea=(14805, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+16, 's^-1'), n=-2.09, Ea=(15197, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.5e+18, 's^-1'), n=-2.52, Ea=(16436, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.2e+19, 's^-1'), n=-2.55, Ea=(17263, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+20, 's^-1'), n=-2.32, Ea=(18012, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 414, + label = "CH2CO + H <=> CH3CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3e+08, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (2627, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 415, + label = "CH3CO + H <=> CH3 + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.2e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 416, + label = "CH3CO + H <=> CH3 + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 417, + label = "CH3CO + H <=> CH2CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 418, + label = "CH3CO + O <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 419, + label = "CH3CO + O <=> CH2CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 420, + label = "CH3CO + OH <=> CH2CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 421, + label = "CH3CO + O2 <=> CH3C(O)OO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.6e+31, 'cm^3/(mol*s)'), + n = -4.769, + Ea = (2188, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+34, 'cm^3/(mol*s)'), + n = -7.21, + Ea = (6060, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+31, 'cm^3/(mol*s)'), + n = -6.087, + Ea = (6541, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 422, + label = "CH3CO + O2 <=> CH2CO + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.3e+08, 'cm^3/(mol*s)'), + n = 1.986, + Ea = (228, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+10, 'cm^3/(mol*s)'), + n = 0.544, + Ea = (3721, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.7e+13, 'cm^3/(mol*s)'), + n = -0.335, + Ea = (7510, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 423, + label = "CH3CO + O2 <=> CH2O + CO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.1e+22, 'cm^3/(mol*s)'), + n = -3.524, + Ea = (3255, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+23, 'cm^3/(mol*s)'), + n = -3.712, + Ea = (5895, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.8e+22, 'cm^3/(mol*s)'), + n = -3.303, + Ea = (8598, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 424, + label = "CH3CO + CH3 <=> C2H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 425, + label = "CH3CO + CH3 <=> CH2CO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 426, + label = "CH3CO + CH3OO <=> CH3 + CO2 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 427, + label = "CH2CHO <=> CH2CO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.4e+25, 's^-1'), n=-4.8, Ea=(43424, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+30, 's^-1'), n=-5.86, Ea=(46114, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+34, 's^-1'), n=-6.57, Ea=(49454, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.5e+36, 's^-1'), n=-6.92, Ea=(52979, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.2e+36, 's^-1'), n=-6.48, Ea=(55191, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 428, + label = "CH2CHO <=> CH3 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.2e+30, 's^-1'), n=-6.07, Ea=(41332, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+31, 's^-1'), n=-6.27, Ea=(42478, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.4e+32, 's^-1'), n=-6.57, Ea=(44282, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.5e+34, 's^-1'), n=-6.87, Ea=(47191, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+35, 's^-1'), n=-6.76, Ea=(49548, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+33, 's^-1'), n=-5.97, Ea=(50448, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 429, + label = "CH2CHO + H <=> CH3 + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5e+20, 'cm^3/(mol*s)'), + n = -2.063, + Ea = (3994, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+21, 'cm^3/(mol*s)'), + n = -2.371, + Ea = (4936, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+33, 'cm^3/(mol*s)'), + n = -5.363, + Ea = (17064, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+40, 'cm^3/(mol*s)'), + n = -7.368, + Ea = (24518, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+32, 'cm^3/(mol*s)'), + n = -4.93, + Ea = (22682, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3e+28, 'cm^3/(mol*s)'), + n = -4.169, + Ea = (12362, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4e+29, 'cm^3/(mol*s)'), + n = -4.477, + Ea = (13304, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+27, 'cm^3/(mol*s)'), + n = -3.851, + Ea = (9085, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.7e+28, 'cm^3/(mol*s)'), + n = -4.075, + Ea = (13264, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.97e+24, 'cm^3/(mol*s)'), + n = -2.822, + Ea = (14304.9, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 430, + label = "CH2CHO + H <=> CH3 + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.1e+27, 'cm^3/(mol*s)'), + n = -3.408, + Ea = (23047, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+28, 'cm^3/(mol*s)'), + n = -3.716, + Ea = (23989, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+32, 'cm^3/(mol*s)'), + n = -4.773, + Ea = (27620, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+35, 'cm^3/(mol*s)'), + n = -5.573, + Ea = (32381, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+30, 'cm^3/(mol*s)'), + n = -4.166, + Ea = (33356, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 431, + label = "CH2CHO + H <=> CH3CO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.6e+13, 'cm^3/(mol*s)'), + n = 0.05139, + Ea = (4301, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.6e+13, 'cm^3/(mol*s)'), + n = 0.02101, + Ea = (4392, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.4e+14, 'cm^3/(mol*s)'), + n = -0.21686, + Ea = (5113, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.15762, + Ea = (8193, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+22, 'cm^3/(mol*s)'), + n = -2.27331, + Ea = (13261, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.1e+19, 'cm^3/(mol*s)'), + n = -1.50969, + Ea = (15534, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 432, + label = "CH2CHO + O <=> CH2O + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 433, + label = "CH2CHO + O <=> CH2O + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 434, + label = "CH2CHO + OH <=> CH2CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 435, + label = "CH2CHO + OH <=> CH2OH + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 436, + label = "CH2CHO + OH <=> CH2OH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 437, + label = "CH2CHO + HO2 <=> CH2O + HCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 438, + label = "CH2CHO + O2 <=> CH2O + CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+10, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 439, + label = "CH2CHO + CH2 <=> C2H4 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 440, + label = "CH2CHO + CH2 <=> C2H4 + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 441, + label = "CH2CHO + CH <=> C2H3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 442, + label = "CH2CHO + CH <=> C2H3 + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 443, + label = "CHCHO + H <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 444, + label = "CHCHO + O2 <=> CO2 + H + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+09, 'cm^3/(mol*s)'), + n = 0.9929, + Ea = (-269, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 445, + label = "CHCHO + O2 <=> OCHCHO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+06, 'cm^3/(mol*s)'), + n = 2.4202, + Ea = (1604, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 446, + label = "CH2 + CO <=> CH2CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8.1e+11, 'cm^3/(mol*s)'), n=0.5, Ea=(4510, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.69e+33, 'cm^6/(mol^2*s)'), + n = -5.11, + Ea = (7095, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5907, + T3 = (275, 'K'), + T1 = (1226, 'K'), + T2 = (5185, 'K'), + efficiencies = {'O': 6, 'N#N': 1, '[Ar]': 0.7}, + ), +) + +entry( + index = 447, + label = "CH2CO + H <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e+08, 'cm^3/(mol*s)'), + n = 1.45, + Ea = (2780, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 448, + label = "CH2CO + H <=> HCCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+07, 'cm^3/(mol*s)'), n=2, Ea=(10000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 449, + label = "CH2CO + O <=> CO2 + CH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1350, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 450, + label = "CH2CO + OH <=> CH2OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1013, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 451, + label = "CH2CO + OH <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1013, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 452, + label = "CH2CO + OH <=> HCCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+07, 'cm^3/(mol*s)'), n=2, Ea=(3000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 453, + label = "CH2CO + CH2(S) <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 454, + label = "HCCOH + H <=> HCCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+07, 'cm^3/(mol*s)'), n=2, Ea=(1000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 455, + label = "HCCOH + OH <=> HCCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+07, 'cm^3/(mol*s)'), n=2, Ea=(1000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 456, + label = "CH + CO <=> HCCO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.7e+28, 'cm^6/(mol^2*s)'), + n = -3.74, + Ea = (1936, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5757, + T3 = (237, 'K'), + T1 = (1652, 'K'), + T2 = (5069, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, 'N#N': 1, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), +) + +entry( + index = 457, + label = "HCCO + H <=> CH2(S) + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 458, + label = "HCCO + O <=> CO + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 459, + label = "HCCO + OH <=> C2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(14000, 'cm^3/(mol*s)'), n=2.65, Ea=(1472, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 460, + label = "HCCO + OH <=> CH2CO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+06, 'cm^3/(mol*s)'), + n = 1.99, + Ea = (11280, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 461, + label = "HCCO + OH <=> HCOH + CO", + degeneracy = 1, + duplicate = True, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3e+16, 'cm^3/(mol*s)'), n=-0.935, Ea=(659, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -1.392, + Ea = (1395, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.2e+18, 'cm^3/(mol*s)'), + n = -1.523, + Ea = (1627, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 462, + label = "HCCO + OH <=> HCOH + CO", + degeneracy = 1, + duplicate = True, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.7e+19, 'cm^3/(mol*s)'), + n = -1.792, + Ea = (5994, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.5e+22, 'cm^3/(mol*s)'), + n = -2.475, + Ea = (9163, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+24, 'cm^3/(mol*s)'), + n = -2.902, + Ea = (10522, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 463, + label = "HCCO + OH <=> HCOH + CO", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(2.9e+12, 'cm^3/(mol*s)'), n=0.37, Ea=(-24, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 464, + label = "HCCO + OH <=> CH2O + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2e+21, 'cm^3/(mol*s)'), + n = -2.459, + Ea = (2528, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.1e+08, 'cm^3/(mol*s)'), n=0.11, Ea=(52, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 465, + label = "HCCO + OH <=> OCHCO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.6e+08, 'cm^3/(mol*s)'), n=1.41, Ea=(845, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.6e+08, 'cm^3/(mol*s)'), n=1.41, Ea=(845, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.6e+08, 'cm^3/(mol*s)'), n=1.41, Ea=(849, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+08, 'cm^3/(mol*s)'), n=1.4, Ea=(917, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (8.2e+08, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (1531, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 466, + label = "HCCO + OH <=> CO2 + CH2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.7e+15, 'cm^3/(mol*s)'), + n = -1.19, + Ea = (-521, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.2e+27, 'cm^3/(mol*s)'), + n = -5.023, + Ea = (2468, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+91, 'cm^3/(mol*s)'), + n = -20.137, + Ea = (114841, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (-7.4e+17, 'cm^3/(mol*s)'), + n = -1.92, + Ea = (1686, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+21, 'cm^3/(mol*s)'), + n = -2.28, + Ea = (16960, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.3e+65, 'cm^3/(mol*s)'), + n = -16.078, + Ea = (19592, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(1e+19, 'cm^3/(mol*s)'), n=-2.08, Ea=(44, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+19, 'cm^3/(mol*s)'), n=-2.12, Ea=(88, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.1e+19, 'cm^3/(mol*s)'), n=-2.3, Ea=(824, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.8e+20, 'cm^3/(mol*s)'), + n = -2.34, + Ea = (2421, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), +) + +entry( + index = 467, + label = "HCCO + O2 <=> CO2 + CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e+12, 'cm^3/(mol*s)'), + n = -0.142, + Ea = (1150, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 468, + label = "HCCO + O2 <=> CO + CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+11, 'cm^3/(mol*s)'), + n = -0.02, + Ea = (1020, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 469, + label = "HCCO + O2 <=> HCO + CO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=2.69, Ea=(3540, 'cal/mol'), T0=(1, 'K')), +) + +# Currently RMG does not accept reactions with more than 3 products in its solver. +# entry( +# index = 470, +# label = "HCCO + O2 <=> H + CO + CO + O", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (1.3e+12, 'cm^3/(mol*s)'), +# n = 0.217, +# Ea = (23467, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# ) + +entry( + index = 471, + label = "HCCO + CH2 <=> C2H3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 472, + label = "HCCO + CH <=> C2H2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 473, + label = "HCCO + HCCO <=> C2H2 + CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 474, + label = "C2O <=> C + CO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2e+15, 'cm^3/(mol*s)'), n=0, Ea=(44200, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), +) + +entry( + index = 475, + label = "C2O + H <=> CH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 476, + label = "C2O + O <=> CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 477, + label = "C2O + OH <=> CO + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 478, + label = "C2O + O2 <=> CO + CO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 479, + label = "C2O + O2 <=> CO + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 480, + label = "C2O + C <=> CO + C2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 481, + label = "CH3CH2OOH <=> CH3CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(6.1e+58, 's^-1'), n=-14.05, Ea=(54131, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.3e+52, 's^-1'), n=-11.91, Ea=(53378, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+33, 's^-1'), n=-5.27, Ea=(48696, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 482, + label = "CH3CH2OOH + H <=> CH3CHOOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 483, + label = "CH3CH2OOH + H <=> CH3CH2OO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 484, + label = "CH3CH2OOH + H <=> CH3CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 485, + label = "CH3CH2OOH + O <=> CH3CHOOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 486, + label = "CH3CH2OOH + O <=> CH3CH2OO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 487, + label = "CH3CH2OOH + OH <=> CH3CHOOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 488, + label = "CH3CH2OOH + OH <=> CH3CH2OO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 489, + label = "CH3CH2OOH + HO2 <=> CH3CH2OO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 490, + label = "CH3CHOOH <=> CH3CHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.5e+12, 's^-1'), n=-0.947, Ea=(979, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.5e+13, 's^-1'), n=-0.947, Ea=(980, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.8e+14, 's^-1'), n=-1.012, Ea=(1068, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 491, + label = "CH3CH2OO <=> CH2CH2OOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0001, 0.0003, 0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.2e+31, 's^-1'), n=-8.25, Ea=(29360, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.5e+30, 's^-1'), n=-7.88, Ea=(29330, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+29, 's^-1'), n=-7.37, Ea=(29210, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.5e+27, 's^-1'), n=-6.77, Ea=(29000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.6e+25, 's^-1'), n=-6.04, Ea=(28780, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+24, 's^-1'), n=-5.51, Ea=(28800, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+21, 's^-1'), n=-4.4, Ea=(28410, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.9e+19, 's^-1'), n=-3.73, Ea=(28490, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+17, 's^-1'), n=-2.81, Ea=(28500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.3e+14, 's^-1'), n=-1.9, Ea=(28470, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.7e+13, 's^-1'), n=-1.4, Ea=(28970, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.2e+12, 's^-1'), n=-0.92, Ea=(29380, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+08, 's^-1'), n=0.57, Ea=(28590, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 492, + label = "CH3CH2OO <=> C2H4 + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0001, 0.0003, 0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.9e+46, 's^-1'), n=-11.85, Ea=(36440, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.2e+46, 's^-1'), n=-11.88, Ea=(36820, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.6e+46, 's^-1'), n=-11.77, Ea=(37100, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+46, 's^-1'), n=-11.58, Ea=(37330, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.4e+45, 's^-1'), n=-11.28, Ea=(37570, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.1e+44, 's^-1'), n=-10.94, Ea=(37780, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.6e+43, 's^-1'), n=-10.43, Ea=(37910, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.7e+41, 's^-1'), n=-9.77, Ea=(37860, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.7e+39, 's^-1'), n=-9.01, Ea=(37780, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.2e+36, 's^-1'), n=-7.95, Ea=(37240, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.3e+33, 's^-1'), n=-6.84, Ea=(36660, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+30, 's^-1'), n=-5.71, Ea=(35910, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+26, 's^-1'), n=-4.37, Ea=(34840, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 493, + label = "CH3CH2OO <=> cC2H4O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0001, 0.0003, 0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2e+49, 's^-1'), n=-13.32, Ea=(38820, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+50, 's^-1'), n=-13.52, Ea=(39510, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.6e+50, 's^-1'), n=-13.62, Ea=(40180, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.9e+48, 's^-1'), n=-12.85, Ea=(39830, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.6e+48, 's^-1'), n=-12.82, Ea=(40620, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.7e+46, 's^-1'), n=-12.11, Ea=(40640, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.9e+46, 's^-1'), n=-11.94, Ea=(41670, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+45, 's^-1'), n=-11.2, Ea=(42020, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+44, 's^-1'), n=-10.71, Ea=(43040, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+42, 's^-1'), n=-9.86, Ea=(43640, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.5e+39, 's^-1'), n=-8.87, Ea=(44290, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+36, 's^-1'), n=-7.75, Ea=(44660, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.5e+31, 's^-1'), n=-6.1, Ea=(44560, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 494, + label = "CH3CH2OO + H <=> CH3CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 495, + label = "CH3CH2OO + O <=> CH3CH2O + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+10, 'cm^3/(mol*s)'), n=1, Ea=(-724, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 496, + label = "CH3CH2OO + OH <=> CH3CH2OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+15, 'cm^3/(mol*s)'), n=-0.81, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 497, + label = "CH3CH2OO + HO2 <=> CH3CH2OOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1267, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 498, + label = "CH3CH2OO + CO <=> CH3CH2O + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17940, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 499, + label = "CH3CH2OO + CH3 <=> CH3CH2O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 500, + label = "CH3CH2OO + CH4 <=> CH3CH2OOH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(12, 'cm^3/(mol*s)'), n=3.69, Ea=(21300, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 501, + label = "CH3CH2OO + CH3OH <=> CH3CH2OOH + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(19400, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 502, + label = "CH3CH2OO + CH2O <=> CH3CH2OOH + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 503, + label = "CH3CH2OO + CH2O <=> CH3CH2OOH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 504, + label = "CH3CH2OO + C2H6 <=> CH3CH2OOH + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 505, + label = "CH3CH2OO + C2H5 <=> CH3CH2O + CH3CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 506, + label = "CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 507, + label = "CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 508, + label = "CH3CH2OO + CH3CH2OO <=> CH3CH2O + CH3CH2O + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(46, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 509, + label = "CH3CH2OO + CH3CH2OO <=> CH3CHO + CH3CH2OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+10, 'cm^3/(mol*s)'), n=0, Ea=(46, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 510, + label = "CH2CH2OOH <=> cC2H4O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0001, 0.0003, 0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.2e+24, 's^-1'), n=-5.76, Ea=(12410, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.3e+26, 's^-1'), n=-6.39, Ea=(13340, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+29, 's^-1'), n=-6.91, Ea=(14240, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+28, 's^-1'), n=-6.45, Ea=(14230, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+30, 's^-1'), n=-6.94, Ea=(15220, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+30, 's^-1'), n=-6.7, Ea=(15540, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+32, 's^-1'), n=-7.1, Ea=(16610, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.3e+31, 's^-1'), n=-6.87, Ea=(17080, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+31, 's^-1'), n=-6.53, Ea=(17550, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.2e+30, 's^-1'), n=-6, Ea=(17750, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4e+27, 's^-1'), n=-5.08, Ea=(17550, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.8e+24, 's^-1'), n=-4.12, Ea=(17130, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.2e+21, 's^-1'), n=-2.97, Ea=(16400, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 511, + label = "CH2CHOOH <=> CH2CHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2e+35, 's^-1'), n=-6.7, Ea=(47450, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+28, 's^-1'), n=-4.15, Ea=(46190, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+26, 's^-1'), n=-3.5, Ea=(46340, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 512, + label = "CH2CHOOH + H <=> CH2CHOO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 513, + label = "CH2CHOOH + H <=> CH2CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 514, + label = "CH2CHOOH + O <=> CH2CHOO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 515, + label = "CH2CHOOH + OH <=> CH2CHOO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 516, + label = "CH2CHOOH + HO2 <=> CH2CHOO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 517, + label = "CH2CHOO <=> CHCHO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.6e+49, 's^-1'), n=-12.13, Ea=(67420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+36, 's^-1'), n=-9.92, Ea=(41220, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.2e+40, 's^-1'), n=-10.53, Ea=(43670, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8e+46, 's^-1'), n=-10.72, Ea=(51900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+49, 's^-1'), n=-11.24, Ea=(54150, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+51, 's^-1'), n=-11.64, Ea=(56980, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+54, 's^-1'), n=-12.22, Ea=(61840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.5e+195, 's^-1'), n=-52.27, Ea=(163500, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.2e+56, 's^-1'), n=-14.81, Ea=(60700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.3e+40, 's^-1'), n=-9.39, Ea=(50420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+43, 's^-1'), n=-9.99, Ea=(50290, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.3e+124, 's^-1'), n=-36.77, Ea=(70100, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+103, 's^-1'), n=-29.49, Ea=(65410, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6e+86, 's^-1'), n=-23.81, Ea=(62170, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+57, 's^-1'), n=-13.94, Ea=(55390, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+34, 's^-1'), n=-6.4, Ea=(50000, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 518, + label = "CH2CHOO <=> CH2CHO + O", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.7e+180, 's^-1'), n=-48.19, Ea=(169300, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.9e+38, 's^-1'), n=-8.69, Ea=(42770, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.6e+47, 's^-1'), n=-11.21, Ea=(47050, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.6e+81, 's^-1'), n=-21.28, Ea=(65080, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+68, 's^-1'), n=-16.83, Ea=(60680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+55, 's^-1'), n=-12.69, Ea=(55840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+53, 's^-1'), n=-11.79, Ea=(56690, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.3e+48, 's^-1'), n=-10.31, Ea=(56090, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.5e+30, 's^-1'), n=-6.64, Ea=(41110, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.7e-12, 's^-1'), n=5.96, Ea=(22890, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4e+22, 's^-1'), n=-3.71, Ea=(36270, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+33, 's^-1'), n=-6.62, Ea=(41280, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.4e+31, 's^-1'), n=-5.96, Ea=(41260, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.1e+29, 's^-1'), n=-5.1, Ea=(40710, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.7e+27, 's^-1'), n=-4.5, Ea=(40530, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6e+25, 's^-1'), n=-3.85, Ea=(40120, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 519, + label = "CH2CHOO <=> OCHCHO + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(6.4e+80, 's^-1'), n=-22.2, Ea=(51750, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.3e+65, 's^-1'), n=-17.01, Ea=(48090, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6e+51, 's^-1'), n=-12.62, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+44, 's^-1'), n=-10.12, Ea=(40790, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+59, 's^-1'), n=-14.33, Ea=(51390, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.9e+26, 's^-1'), n=-4.67, Ea=(34320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.1e+33, 's^-1'), n=-6.38, Ea=(39520, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+32, 's^-1'), n=-5.92, Ea=(40660, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.2e+28, 's^-1'), n=-6.01, Ea=(28740, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+25, 's^-1'), n=-4.8, Ea=(28940, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.9e+20, 's^-1'), n=-3.29, Ea=(27550, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+19, 's^-1'), n=-2.82, Ea=(27620, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+22, 's^-1'), n=-3.54, Ea=(29980, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.5e+29, 's^-1'), n=-5.75, Ea=(34490, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.1e+61, 's^-1'), n=-16.16, Ea=(43280, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+19, 's^-1'), n=-2.56, Ea=(29670, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 520, + label = "CH2CHOO <=> CH2CO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.2e+47, 's^-1'), n=-12.28, Ea=(75330, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.4e+09, 's^-1'), n=-2.06, Ea=(33720, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(61000, 's^-1'), n=0.17, Ea=(34220, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+19, 's^-1'), n=-3.61, Ea=(43060, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.1e+33, 's^-1'), n=-7.39, Ea=(51610, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.4e+36, 's^-1'), n=-7.99, Ea=(54680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.2e+37, 's^-1'), n=-7.8, Ea=(56460, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.1e+35, 's^-1'), n=-7.21, Ea=(57550, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(230, 's^-1'), n=-0.73, Ea=(25710, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e-23, 's^-1'), n=7.84, Ea=(20190, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8e+63, 's^-1'), n=-20.44, Ea=(43420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.2e+27, 's^-1'), n=-7.76, Ea=(37230, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.3e-05, 's^-1'), n=3.47, Ea=(31560, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.11, 's^-1'), n=2.64, Ea=(34160, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(560, 's^-1'), n=1.7, Ea=(36450, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+07, 's^-1'), n=0.52, Ea=(38670, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 521, + label = "CH2CHOO <=> CH2O + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.7e+174, 's^-1'), n=-55.52, Ea=(60320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9e+66, 's^-1'), n=-17.25, Ea=(48120, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+43, 's^-1'), n=-9.87, Ea=(37960, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.6e+33, 's^-1'), n=-6.88, Ea=(34370, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.3e+171, 's^-1'), n=-43.53, Ea=(191900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+32, 's^-1'), n=-6.06, Ea=(35500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+34, 's^-1'), n=-6.57, Ea=(38510, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.7e+29, 's^-1'), n=-5.19, Ea=(36800, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.3e+35, 's^-1'), n=-7.97, Ea=(31280, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.1e+26, 's^-1'), n=-4.96, Ea=(28780, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+20, 's^-1'), n=-3.08, Ea=(26630, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+130, 's^-1'), n=-39.38, Ea=(54700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+34, 's^-1'), n=-6.87, Ea=(35700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+175, 's^-1'), n=-53.78, Ea=(68500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+185, 's^-1'), n=-54.22, Ea=(88990, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(470, 's^-1'), n=1.81, Ea=(18100, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 522, + label = "CH2CHOO <=> CH2O + H + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.9e+174, 's^-1'), n=-55.52, Ea=(60320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.1e+67, 's^-1'), n=-17.25, Ea=(48120, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.3e+43, 's^-1'), n=-9.87, Ea=(37960, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+34, 's^-1'), n=-6.88, Ea=(34370, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+172, 's^-1'), n=-43.53, Ea=(191900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+32, 's^-1'), n=-6.06, Ea=(35500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.3e+34, 's^-1'), n=-6.57, Ea=(38510, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+30, 's^-1'), n=-5.19, Ea=(36800, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.3e+35, 's^-1'), n=-7.97, Ea=(31280, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.9e+26, 's^-1'), n=-4.96, Ea=(28780, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.4e+20, 's^-1'), n=-3.08, Ea=(26630, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.5e+130, 's^-1'), n=-39.38, Ea=(54700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.5e+34, 's^-1'), n=-6.87, Ea=(35700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.1e+175, 's^-1'), n=-53.78, Ea=(68500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.5e+185, 's^-1'), n=-54.22, Ea=(88990, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1100, 's^-1'), n=1.81, Ea=(18100, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 523, + label = "CH2CHOO <=> CO + CH3O", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.2e+33, 's^-1'), n=-7.92, Ea=(31320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+98, 's^-1'), n=-27.09, Ea=(64060, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+33, 's^-1'), n=-7.27, Ea=(33760, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8e+33, 's^-1'), n=-7.2, Ea=(35100, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+79, 's^-1'), n=-19.61, Ea=(74870, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.1e+32, 's^-1'), n=-6.62, Ea=(37210, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.9e+44, 's^-1'), n=-10.04, Ea=(47030, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(29, 's^-1'), n=2.492, Ea=(21710, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.3e+129, 's^-1'), n=-41.86, Ea=(45850, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+28, 's^-1'), n=-5.99, Ea=(30540, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.7e-50, 's^-1'), n=16.63, Ea=(-3900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.2e-39, 's^-1'), n=13.61, Ea=(-1317, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.8e+86, 's^-1'), n=-23.08, Ea=(61010, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1300, 's^-1'), n=1.44, Ea=(18660, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+17, 's^-1'), n=-2.23, Ea=(28590, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(29, 's^-1'), n=2.492, Ea=(21710, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 524, + label = "CH2CHOO <=> CO2 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.1e+33, 's^-1'), n=-7.95, Ea=(31290, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.2e+118, 's^-1'), n=-33.13, Ea=(73790, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.6e+32, 's^-1'), n=-7.21, Ea=(33550, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.3e+33, 's^-1'), n=-7.22, Ea=(34990, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.5e-79, 's^-1'), n=25.01, Ea=(-21020, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.2e+32, 's^-1'), n=-6.76, Ea=(37270, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7e+37, 's^-1'), n=-8.06, Ea=(42200, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.7e+48, 's^-1'), n=-11.657, Ea=(44080, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(4.2e+122, 's^-1'), n=-39.75, Ea=(43640, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+29, 's^-1'), n=-6.29, Ea=(30920, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.1e-66, 's^-1'), n=21.37, Ea=(-11110, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e-47, 's^-1'), n=15.85, Ea=(-5283, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8e+32, 's^-1'), n=-6.8, Ea=(35690, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.6, 's^-1'), n=2.1, Ea=(17170, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.5e+14, 's^-1'), n=-1.58, Ea=(26470, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1900, 's^-1'), n=2.081, Ea=(25118, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 525, + label = "CH2CHOO + H <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 526, + label = "CH2CHOO + O <=> CH2CHO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(-145, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 527, + label = "CH2CHOO + OH <=> CH2CHOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+15, 'cm^3/(mol*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 528, + label = "CH2CHOO + OH <=> CH2CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 529, + label = "CH2CHOO + HO2 <=> CH2CHOOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1391, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 530, + label = "CH2CHOO + CO <=> CH2CHO + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17940, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 531, + label = "CH2CHOO + CH3 <=> CH2CHO + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 532, + label = "CH2CHOO + CH4 <=> CH2CHOOH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 533, + label = "CH2CHOO + CH3OH <=> CH2CHOOH + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(19400, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 534, + label = "CH2CHOO + CH2O <=> CH2CHOOH + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 535, + label = "CH2CHOO + C2H6 <=> CH2CHOOH + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 536, + label = "OCHCHO <=> CH2O + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(4.2e+53, 's^-1'), n=-12.5, Ea=(70845, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.1e+54, 's^-1'), n=-12.6, Ea=(73012, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+55, 's^-1'), n=-12.6, Ea=(73877, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.5e+55, 's^-1'), n=-12.6, Ea=(75869, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8e+55, 's^-1'), n=-12.6, Ea=(76713, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+56, 's^-1'), n=-12.2, Ea=(77643, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.5e+56, 's^-1'), n=-12.6, Ea=(79964, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 537, + label = "OCHCHO <=> HCOH + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(8.4e+52, 's^-1'), n=-12.6, Ea=(72393, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.3e+54, 's^-1'), n=-12.9, Ea=(75113, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.4e+55, 's^-1'), n=-13, Ea=(76257, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+57, 's^-1'), n=-13.2, Ea=(78851, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.6e+57, 's^-1'), n=-13.2, Ea=(79754, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+57, 's^-1'), n=-12.9, Ea=(81161, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.7e+59, 's^-1'), n=-13.3, Ea=(83539, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 538, + label = "OCHCHO <=> CO + CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(6e+51, 's^-1'), n=-12.1, Ea=(71854, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+54, 's^-1'), n=-12.5, Ea=(74751, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+55, 's^-1'), n=-12.7, Ea=(76137, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+57, 's^-1'), n=-13, Ea=(78972, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.1e+57, 's^-1'), n=-13.1, Ea=(80147, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.8e+57, 's^-1'), n=-12.9, Ea=(81871, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.4e+59, 's^-1'), n=-13.3, Ea=(84294, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 539, + label = "OCHCHO <=> HCO + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(1e+42, 's^-1'), n=-9.7, Ea=(73534, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6e+48, 's^-1'), n=-11.1, Ea=(77462, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+51, 's^-1'), n=-11.6, Ea=(79111, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.3e+55, 's^-1'), n=-12.5, Ea=(82774, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+57, 's^-1'), n=-12.8, Ea=(84321, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+59, 's^-1'), n=-13.1, Ea=(87258, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+60, 's^-1'), n=-13.3, Ea=(88993, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 540, + label = "OCHCHO + H <=> CH2O + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(4300, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 541, + label = "OCHCHO + H <=> CH2O + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.2e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (24227, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 542, + label = "OCHCHO + O <=> OCHCO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+11, 'cm^3/(mol*s)'), + n = 0.57, + Ea = (2760, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 543, + label = "OCHCHO + OH <=> OCHCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1630, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 544, + label = "OCHCHO + HO2 <=> HOCHO + CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00033, 'cm^3/(mol*s)'), + n = 3.995, + Ea = (300, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 545, + label = "OCHCHO + HO2 <=> OCHCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 546, + label = "OCHCHO + O2 <=> OCHCO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(240000, 'cm^3/(mol*s)'), n=2.5, Ea=(36461, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 547, + label = "OCHCO <=> HCO + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.8e+12, 's^-1'), n=0, Ea=(8610, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(-8e+21, 's^-1'), n=-2.359, Ea=(27420, 'cal/mol'), T0=(1, 'K')), + ], + ), + Arrhenius(A=(3.8e+13, 's^-1'), n=0, Ea=(8665, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.1e+14, 's^-1'), n=0, Ea=(8765, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+14, 's^-1'), n=0.133, Ea=(10140, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 548, + label = "OCHCO <=> H + CO + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(8e+21, 's^-1'), n=-2.359, Ea=(27420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.3e+23, 's^-1'), n=-2.473, Ea=(28592, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.5e+24, 's^-1'), n=-2.473, Ea=(28692, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+24, 's^-1'), n=-2.419, Ea=(30991, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 549, + label = "OCHCO + O2 <=> CO + CO2 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1], 'atm'), + arrhenius = [ + Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(1540, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(1300, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(2075, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 550, + label = "HOCHO <=> CO + H2O", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(7.5e+14, 's^-1'), n=0, Ea=(68710, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(4.1e+15, 'cm^3/(mol*s)'), n=0, Ea=(52980, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), +) + +entry( + index = 551, + label = "HOCHO <=> CO2 + H2", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(4.5e+13, 's^-1'), n=0, Ea=(68240, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(1.7e+15, 'cm^3/(mol*s)'), n=0, Ea=(51110, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), +) + +entry( + index = 552, + label = "HOCHO + H <=> HOCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(230, 'cm^3/(mol*s)'), n=3.272, Ea=(4858, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 553, + label = "HOCHO + H <=> OCHO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (420000, 'cm^3/(mol*s)'), + n = 2.255, + Ea = (14091, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 554, + label = "HOCHO + O <=> HOCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(51, 'cm^3/(mol*s)'), n=3.422, Ea=(4216, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 555, + label = "HOCHO + O <=> OCHO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 2.103, + Ea = (9880, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 556, + label = "HOCHO + OH <=> HOCO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e-06, 'cm^3/(mol*s)'), + n = 5.57, + Ea = (-2365, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 557, + label = "HOCHO + OH <=> OCHO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e-05, 'cm^3/(mol*s)'), + n = 4.91, + Ea = (-5067, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 558, + label = "HOCHO + HO2 <=> HOCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.47, 'cm^3/(mol*s)'), n=3.975, Ea=(16787, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 559, + label = "HOCHO + HO2 <=> OCHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(39, 'cm^3/(mol*s)'), n=3.08, Ea=(25206, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 560, + label = "HOCO + HO2 <=> HOCHO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 561, + label = "HOCHO + O2 <=> OCHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(63000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 562, + label = "OCHO <=> CO2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+10, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 563, + label = "OCHO + O2 <=> CO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 564, + label = "HOCH2CH2OO <=> CH2O + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.6e+13, 's^-1'), n=-1.9, Ea=(14338, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+14, 's^-1'), n=-1.92, Ea=(14870, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+15, 's^-1'), n=-2.03, Ea=(15913, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5e+16, 's^-1'), n=-2.26, Ea=(17552, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8e+18, 's^-1'), n=-2.6, Ea=(19972, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 565, + label = "HOCH2CH2OO <=> CH2CHOH + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2e+09, 's^-1'), n=-1.01, Ea=(13160, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.1e+09, 's^-1'), n=-0.81, Ea=(13598, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+10, 's^-1'), n=-0.78, Ea=(14836, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.5e+11, 's^-1'), n=-1.01, Ea=(17045, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.8e+14, 's^-1'), n=-1.51, Ea=(20561, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 566, + label = "HOCH2CH2OO + HO2 => CH2OOH + CH2OH + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1490, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 567, + label = "HOCH2CH2OO + CH2O => CH2OOH + CH2OH + HCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 568, + label = "HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(17200, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 569, + label = "NH2 + H <=> NH3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.6e+22, 'cm^6/(mol^2*s)'), + n = -1.76, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 570, + label = "NH3 + H <=> NH2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (640000, 'cm^3/(mol*s)'), + n = 2.39, + Ea = (10171, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 571, + label = "NH3 + O <=> NH2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.4e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (6460, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 572, + label = "NH3 + OH <=> NH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+06, 'cm^3/(mol*s)'), n=2.04, Ea=(566, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 573, + label = "NH3 + HO2 <=> NH2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 574, + label = "NH + H2 <=> NH2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(15417, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 575, + label = "NH2 + O <=> HNO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.6e+14, 'cm^3/(mol*s)'), n=-0.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 576, + label = "NH2 + O <=> NH + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.86, 'cm^3/(mol*s)'), n=4.01, Ea=(1673, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 577, + label = "NH2 + OH <=> NH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+06, 'cm^3/(mol*s)'), + n = 1.949, + Ea = (-217, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 578, + label = "NH2 + HO2 <=> NH3 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(17000, 'cm^3/(mol*s)'), n=1.55, Ea=(2027, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 579, + label = "NH2 + HO2 <=> H2NO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+17, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (1166, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 580, + label = "NH2 + HO2 <=> HNO + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.6e+07, 'cm^3/(mol*s)'), n=0.55, Ea=(525, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (5.7e+15, 'cm^3/(mol*s)'), + n = -1.12, + Ea = (707, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 581, + label = "NH2 + HO2 <=> HON + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+07, 'cm^3/(mol*s)'), n=0.64, Ea=(811, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 582, + label = "NH2 + O2 <=> H2NO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.6e+11, 'cm^3/(mol*s)'), + n = 0.4872, + Ea = (29050, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 583, + label = "NH2 + O2 <=> HNO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.029, 'cm^3/(mol*s)'), + n = 3.764, + Ea = (18185, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 584, + label = "NH2 + NH2 <=> NH3 + NH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6, 'cm^3/(mol*s)'), n=3.53, Ea=(552, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 585, + label = "NH2 + NH <=> NH3 + N", + degeneracy = 1, + kinetics = Arrhenius(A=(9600, 'cm^3/(mol*s)'), n=2.46, Ea=(107, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 586, + label = "NH2 + N <=> N2 + H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 587, + label = "NH2 + HNO <=> NH3 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(590, 'cm^3/(mol*s)'), n=2.95, Ea=(-3469, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 588, + label = "NH2 + NO <=> N2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.6e+19, 'cm^3/(mol*s)'), + n = -2.369, + Ea = (870, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 589, + label = "NH2 + NO <=> NNH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.3e+10, 'cm^3/(mol*s)'), + n = 0.294, + Ea = (-866, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 590, + label = "NH2 + HONO <=> NH3 + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(71, 'cm^3/(mol*s)'), n=3.02, Ea=(-4940, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 591, + label = "NH2 + NO2 <=> H2NO + NO", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.6e+11, 'cm^3/(mol*s)'), + n = 0.11, + Ea = (-1186, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 592, + label = "NH2 + NO2 <=> N2O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+11, 'cm^3/(mol*s)'), + n = 0.11, + Ea = (-1186, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 593, + label = "NH + H <=> N + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 594, + label = "NH + O <=> NO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(9.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 595, + label = "NH + OH <=> HNO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.2e+14, 'cm^3/(mol*s)'), + n = -0.376, + Ea = (-46, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 596, + label = "NH + OH <=> N + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+07, 'cm^3/(mol*s)'), + n = 1.733, + Ea = (-576, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 597, + label = "NH + O2 <=> HNO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(13850, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 598, + label = "NH + O2 <=> NO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.9e+10, 'cm^3/(mol*s)'), n=0, Ea=(1530, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 599, + label = "NH + NH <=> NH2 + N", + degeneracy = 1, + kinetics = Arrhenius(A=(0.57, 'cm^3/(mol*s)'), n=3.88, Ea=(342, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 600, + label = "NH + N <=> N2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 601, + label = "NH + NO <=> N2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.7e+15, 'cm^3/(mol*s)'), n=-0.78, Ea=(20, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 602, + label = "NH + NO <=> N2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.8e+14, 'cm^3/(mol*s)'), n=-0.78, Ea=(20, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 603, + label = "NH + HONO <=> NH2 + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 604, + label = "NH + NO2 <=> N2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 605, + label = "NH + NO2 <=> HNO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 606, + label = "N + OH <=> NO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 607, + label = "N + O2 <=> NO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(6.4e+09, 'cm^3/(mol*s)'), n=1, Ea=(6280, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 608, + label = "N + NO <=> N2 + O", + degeneracy = 1, + kinetics = Arrhenius(A=(9.4e+12, 'cm^3/(mol*s)'), n=0.14, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 609, + label = "NNH <=> N2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+09, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 610, + label = "NNH + H <=> N2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 611, + label = "NNH + O <=> N2O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.9e+14, 'cm^3/(mol*s)'), + n = -0.274, + Ea = (-22, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 612, + label = "NNH + O <=> N2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0.145, + Ea = (-217, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 613, + label = "NNH + O <=> NH + NO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.2e+11, 'cm^3/(mol*s)'), + n = 0.381, + Ea = (-409, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 614, + label = "NNH + OH <=> N2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 615, + label = "NNH + O2 <=> N2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.6e+14, 'cm^3/(mol*s)'), + n = -0.385, + Ea = (-13, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 616, + label = "NNH + NH <=> N2 + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 617, + label = "NNH + NH2 <=> N2 + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 618, + label = "NNH + NO <=> N2 + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 619, + label = "NH2OH <=> NH2 + OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.4e+20, 's^-1'), n=-1.31, Ea=(64080, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (5.4e+37, 'cm^3/(mol*s)'), + n = -5.96, + Ea = (66783, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.31, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 620, + label = "NH2OH + H <=> HNOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(6249, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 621, + label = "NH2OH + H <=> H2NO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(5067, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 622, + label = "NH2OH + O <=> HNOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(3865, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 623, + label = "NH2OH + O <=> H2NO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(3010, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 624, + label = "NH2OH + OH <=> HNOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.61, Ea=(-3537, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 625, + label = "NH2OH + OH <=> H2NO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (150000, 'cm^3/(mol*s)'), + n = 2.28, + Ea = (-1296, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 626, + label = "NH2OH + NH2 <=> HNOH + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(0.11, 'cm^3/(mol*s)'), n=4, Ea=(-97, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 627, + label = "NH2OH + NH2 <=> H2NO + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(9.5, 'cm^3/(mol*s)'), n=3.42, Ea=(-1013, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 628, + label = "NH2OH + NH <=> HNOH + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.0029, 'cm^3/(mol*s)'), n=4.4, Ea=(1564, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 629, + label = "NH2OH + NH <=> H2NO + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.0015, 'cm^3/(mol*s)'), n=4.6, Ea=(2424, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 630, + label = "NH2OH + HO2 <=> HNOH + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(9557, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 631, + label = "NH2OH + HO2 <=> H2NO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(14000, 'cm^3/(mol*s)'), n=2.69, Ea=(6418, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 632, + label = "H2NO <=> HNO + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (2.8e+24, 'cm^3/(mol*s)'), + n = -2.83, + Ea = (64915, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O': 10}, + ), +) + +entry( + index = 633, + label = "H2NO <=> HNOH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.1e+29, 'cm^3/(mol*s)'), n=-4, Ea=(44000, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'O': 10}, + ), +) + +entry( + index = 634, + label = "H2NO + H <=> HNO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+07, 'cm^3/(mol*s)'), n=2, Ea=(2000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 635, + label = "H2NO + H <=> NH2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 636, + label = "H2NO + O <=> HNO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+07, 'cm^3/(mol*s)'), n=2, Ea=(2000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 637, + label = "H2NO + OH <=> HNO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 638, + label = "H2NO + HO2 <=> HNO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1600, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 639, + label = "H2NO + O2 <=> HNO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(230, 'cm^3/(mol*s)'), n=2.994, Ea=(16500, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 640, + label = "H2NO + NH2 <=> HNO + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 641, + label = "H2NO + NO <=> HNO + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(20000, 'cm^3/(mol*s)'), n=2, Ea=(13000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 642, + label = "H2NO + NO2 <=> HONO + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(44000, 'cm^3/(mol*s)'), n=2.64, Ea=(4040, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 643, + label = "HNOH <=> HNO + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (2e+24, 'cm^3/(mol*s)'), + n = -2.84, + Ea = (58934, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O': 10}, + ), +) + +entry( + index = 644, + label = "HNOH + H <=> NH2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 645, + label = "HNOH + H <=> HNO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(378, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 646, + label = "HNOH + O <=> HNO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-358, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 647, + label = "HNOH + OH <=> HNO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 648, + label = "HNOH + HO2 <=> HNO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1600, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 649, + label = "HNOH + HO2 <=> NH2OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1600, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 650, + label = "HNOH + O2 <=> HNO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=0, Ea=(25000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 651, + label = "HNOH + NH2 <=> NH3 + HNO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 652, + label = "HNOH + NO2 <=> HONO + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+11, 'cm^3/(mol*s)'), n=0, Ea=(2000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 653, + label = "NO + H <=> HNO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.5e+15, 'cm^3/(mol*s)'), n=-0.41, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.4e+14, 'cm^6/(mol^2*s)'), + n = 0.206, + Ea = (-1550, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.82, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {'N#N': 1.6}, + ), +) + +entry( + index = 654, + label = "HNO + H <=> NO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.6e+10, 'cm^3/(mol*s)'), n=0.94, Ea=(495, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 655, + label = "HNO + O <=> NO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 656, + label = "HNO + OH <=> NO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 1.189, + Ea = (334, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 657, + label = "HNO + HO2 <=> HNO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2000, 'cm^3/(mol*s)'), n=2.36, Ea=(8980, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 658, + label = "HNO + O2 <=> HO2 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(16000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 659, + label = "HNO + HNO <=> N2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+08, 'cm^3/(mol*s)'), n=0, Ea=(3100, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 660, + label = "HNO + NO2 <=> HONO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(44000, 'cm^3/(mol*s)'), n=2.64, Ea=(4040, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 661, + label = "NO + HO2 <=> NO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-497, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 662, + label = "NO + O <=> NO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.3e+15, 'cm^3/(mol*s)'), n=-0.75, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.72e+24, 'cm^6/(mol^2*s)'), + n = -2.87, + Ea = (1550, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.75, + T3 = (1000, 'K'), + T1 = (100000, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 663, + label = "NO2 + H <=> NO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(362, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 664, + label = "NO2 + O <=> NO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=-0.52, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 665, + label = "NO2 + HO2 <=> HONO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9, 'cm^3/(mol*s)'), n=3.32, Ea=(3044, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 666, + label = "NO2 + HO2 <=> HNO2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.26, Ea=(4983, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 667, + label = "NO2 + NO2 <=> NO + NO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(27599, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 668, + label = "NO2 + NO2 <=> NO3 + NO", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.6e+09, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (20900, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 669, + label = "NO + OH <=> HONO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=-0.3, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.392e+23, 'cm^6/(mol^2*s)'), + n = -2.5, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.75, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 670, + label = "NO2 + H2 <=> HONO + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(18, 'cm^3/(mol*s)'), n=3.51, Ea=(26300, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(24, 'cm^3/(mol*s)'), n=3.62, Ea=(35800, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 671, + label = "HONO + H <=> HNO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.6e+10, 'cm^3/(mol*s)'), + n = 0.86, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 672, + label = "HONO + H <=> NO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.1e+06, 'cm^3/(mol*s)'), + n = 1.89, + Ea = (3850, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 673, + label = "HONO + O <=> NO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(5960, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 674, + label = "HONO + OH <=> NO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-520, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 675, + label = "HONO + NO2 <=> HONO2 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(32700, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 676, + label = "HONO + HONO <=> NO + NO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(0.35, 'cm^3/(mol*s)'), n=3.64, Ea=(12140, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 677, + label = "HNO2 <=> HONO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.5e+14, 's^-1'), n=0, Ea=(32300, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(3.1e+18, 'cm^3/(mol*s)'), n=0, Ea=(31500, 'cal/mol'), T0=(1, 'K')), + alpha = 1.149, + T3 = (1e-30, 'K'), + T1 = (3125, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 678, + label = "NO2 + H2 <=> HNO2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.15, Ea=(31100, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 679, + label = "HNO2 + O <=> NO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(2000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 680, + label = "HNO2 + OH <=> NO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 681, + label = "NO2 + O <=> NO3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.5e+12, 'cm^3/(mol*s)'), n=0.24, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.5e+20, 'cm^6/(mol^2*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.71, + T3 = (1e-30, 'K'), + T1 = (1700, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 682, + label = "NO3 + H <=> NO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 683, + label = "NO3 + O <=> NO2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 684, + label = "NO3 + OH <=> NO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 685, + label = "NO3 + HO2 <=> NO2 + O2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 686, + label = "NO3 + NO2 <=> NO + NO2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(2940, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 687, + label = "NO2 + OH <=> HONO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.938e+25, 'cm^6/(mol^2*s)'), n=-3, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.4, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 688, + label = "HONO2 + H <=> H2 + NO3", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (16400, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 689, + label = "HONO2 + H <=> H2O + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(61, 'cm^3/(mol*s)'), n=3.3, Ea=(6285, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 690, + label = "HONO2 + H <=> OH + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(380000, 'cm^3/(mol*s)'), n=2.3, Ea=(6976, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 691, + label = "HONO2 + OH <=> H2O + NO3", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+10, 'cm^3/(mol*s)'), n=0, Ea=(-1240, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 692, + label = "N2O <=> N2 + O", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(9.9e+10, 's^-1'), n=0, Ea=(57901, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(6e+14, 'cm^3/(mol*s)'), n=0, Ea=(57444, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'[O][O]': 1.4, 'O': 12, 'N#N': 1.7}, + ), +) + +entry( + index = 693, + label = "N2O + H <=> N2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.4e+07, 'cm^3/(mol*s)'), + n = 1.835, + Ea = (13492, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 694, + label = "N2O + O <=> NO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(9.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(27679, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 695, + label = "N2O + O <=> N2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(27679, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 696, + label = "N2O + OH <=> N2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.013, 'cm^3/(mol*s)'), n=4.72, Ea=(36560, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 697, + label = "N2O + OH <=> HNO + NO", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00012, 'cm^3/(mol*s)'), + n = 4.33, + Ea = (25080, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 698, + label = "N2O + NO <=> NO2 + N2", + degeneracy = 1, + kinetics = Arrhenius( + A = (530000, 'cm^3/(mol*s)'), + n = 2.23, + Ea = (46280, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 699, + label = "NH2 + NH2 <=> N2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+08, 'cm^3/(mol*s)'), + n = 1.62, + Ea = (11783, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 700, + label = "NH2 + NH2 <=> H2NN + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(72000, 'cm^3/(mol*s)'), n=1.88, Ea=(8802, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 701, + label = "NH2 + NH <=> N2H2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.3e+14, 'cm^3/(mol*s)'), + n = -0.272, + Ea = (-77, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 702, + label = "HNOH + NH2 <=> N2H3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(10, 'cm^3/(mol*s)'), n=3.46, Ea=(-467, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 703, + label = "HNOH + NH2 <=> H2NN + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.8e+16, 'cm^3/(mol*s)'), + n = -1.08, + Ea = (1113, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 704, + label = "NH2 + NH2 <=> N2H4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.6e+14, 'cm^3/(mol*s)'), + n = -0.414, + Ea = (66, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.6e+34, 'cm^6/(mol^2*s)'), + n = -5.49, + Ea = (1987, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.31, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 705, + label = "N2H4 <=> H2NN + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+14, 's^-1'), n=0, Ea=(74911, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 706, + label = "N2H4 + H <=> N2H3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(2500, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 707, + label = "N2H4 + H <=> NH3 + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(230000, 'cm^3/(mol*s)'), n=1.42, Ea=(8202, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 708, + label = "N2H4 + O <=> N2H3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1270, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 709, + label = "N2H4 + O <=> N2H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1270, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 710, + label = "N2H4 + OH <=> N2H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(-318, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 711, + label = "N2H4 + NH2 <=> N2H3 + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(0.76, 'cm^3/(mol*s)'), n=4, Ea=(4048, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 712, + label = "N2H4 + NO <=> N2H3 + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(60, 'cm^3/(mol*s)'), n=3.16, Ea=(30845, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 713, + label = "N2H4 + NO2 <=> N2H3 + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(82, 'cm^3/(mol*s)'), n=3.13, Ea=(8860, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 714, + label = "N2H4 + NO2 <=> N2H3 + HNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.024, 'cm^3/(mol*s)'), n=4.14, Ea=(7946, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 715, + label = "N2H2 + H <=> N2H3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(3871, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 716, + label = "N2H3 + H <=> N2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-10, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 717, + label = "N2H3 + O <=> N2H2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-646, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 718, + label = "N2H3 + O <=> NH2 + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 719, + label = "N2H3 + O => NH2 + NO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 720, + label = "N2H3 + OH <=> N2H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 721, + label = "N2H3 + OH <=> H2NN + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 722, + label = "N2H3 + OH <=> NH3 + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(15000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 723, + label = "N2H3 + HO2 <=> N2H2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(14000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1600, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 724, + label = "N2H3 + HO2 <=> N2H4 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(2126, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 725, + label = "N2H3 + NH2 <=> N2H2 + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 726, + label = "N2H3 + NH2 <=> H2NN + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 727, + label = "N2H3 + NH <=> N2H2 + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 728, + label = "N2H2 <=> NNH + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+27, 'cm^3/(mol*s)'), + n = -3.05, + Ea = (66107, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O': 7}, + ), +) + +entry( + index = 729, + label = "N2H2 + H <=> NNH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(3128, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 730, + label = "N2H2 + O <=> NNH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(497, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 731, + label = "N2H2 + O <=> NH2 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 732, + label = "N2H2 + OH <=> NNH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(59, 'cm^3/(mol*s)'), n=3.4, Ea=(1360, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 733, + label = "N2H2 + NH2 <=> NNH + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(0.088, 'cm^3/(mol*s)'), n=4.05, Ea=(1610, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 734, + label = "N2H2 + NH <=> NNH + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 735, + label = "N2H2 + NO <=> N2O + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(11922, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 736, + label = "H2NN <=> NNH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.4e+26, 's^-1'), n=-4.83, Ea=(46228, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 737, + label = "H2NN <=> N2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+14, 's^-1'), n=0, Ea=(52785, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 738, + label = "H2NN <=> N2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+14, 's^-1'), n=0, Ea=(46931, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 739, + label = "H2NN + H <=> NNH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 740, + label = "H2NN + H <=> N2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 741, + label = "H2NN + O <=> NNH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 742, + label = "H2NN + O <=> NH2 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 743, + label = "H2NN + OH <=> NNH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 744, + label = "H2NN + OH => NH2 + NO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 745, + label = "H2NN + HO2 => NH2 + NO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 746, + label = "H2NN + HO2 <=> NNH + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1600, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 747, + label = "H2NN + O2 <=> NH2 + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(5961, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 748, + label = "H2NN + NH2 <=> NNH + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 749, + label = "HCN <=> H + CN", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (3.4e+35, 'cm^3/(mol*s)'), + n = -5.13, + Ea = (133000, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[O][O]': 1.5, 'O': 10, 'N#N': 0}, + ), +) + +entry( + index = 750, + label = "HCN + N2 <=> H + CN + N2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.6e+26, 'cm^3/(mol*s)'), + n = -2.6, + Ea = (124890, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 751, + label = "HCN <=> HNC", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.6e+26, 'cm^3/(mol*s)'), + n = -3.23, + Ea = (54900, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O=C=O': 2, 'O': 7, '[Ar]': 0.7}, + ), +) + +entry( + index = 752, + label = "CN + H2 <=> HCN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(110000, 'cm^3/(mol*s)'), n=2.6, Ea=(1908, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 753, + label = "HCN + O <=> NCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(14000, 'cm^3/(mol*s)'), n=2.64, Ea=(4980, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 754, + label = "HCN + O <=> NH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3500, 'cm^3/(mol*s)'), n=2.64, Ea=(4980, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 755, + label = "HCN + O <=> CN + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+10, 'cm^3/(mol*s)'), + n = 0.4, + Ea = (20665, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 756, + label = "HCN + OH <=> CN + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.9e+06, 'cm^3/(mol*s)'), + n = 1.83, + Ea = (10300, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 757, + label = "HCN + OH <=> HOCN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(59000, 'cm^3/(mol*s)'), n=2.4, Ea=(12500, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 758, + label = "HCN + OH <=> HNCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(0.002, 'cm^3/(mol*s)'), n=4, Ea=(1000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 759, + label = "HCN + OH <=> NH2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(0.00078, 'cm^3/(mol*s)'), n=4, Ea=(4000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 760, + label = "HCN + O2 <=> CN + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(75100, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 761, + label = "HCN + CN <=> NCCN + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+07, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (1530, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 762, + label = "HNC + H <=> HCN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(3600, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 763, + label = "HNC + O <=> NH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(2200, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 764, + label = "HNC + OH <=> HNCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(-479, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 765, + label = "HNC + OH <=> CN + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(300, 'cm^3/(mol*s)'), n=3.16, Ea=(10600, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 766, + label = "CN + O <=> CO + N", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+12, 'cm^3/(mol*s)'), n=0.46, Ea=(723, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 767, + label = "CN + OH <=> NCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+15, 'cm^3/(mol*s)'), n=-0.437, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 768, + label = "CN + O2 <=> NCO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-417, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 769, + label = "CN + O2 <=> NO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(-417, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 770, + label = "CN + NO <=> NCO + N", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(42100, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 771, + label = "CN + NO2 <=> NCO + NO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.3e+15, 'cm^3/(mol*s)'), + n = -0.752, + Ea = (344, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 772, + label = "CN + NO2 <=> CO + N2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e+14, 'cm^3/(mol*s)'), + n = -0.752, + Ea = (344, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 773, + label = "CN + NO2 <=> N2 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.7e+14, 'cm^3/(mol*s)'), + n = -0.752, + Ea = (344, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 774, + label = "CN + HNO <=> HCN + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 775, + label = "CN + HONO <=> HCN + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 776, + label = "CN + HNCO <=> HCN + NCO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(9670, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 777, + label = "CN + HNCO <=> HNCN + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(7.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(9430, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 778, + label = "CN + NCO <=> NCN + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(-308, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 779, + label = "HNCO <=> CO + NH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.1e+16, 'cm^3/(mol*s)'), n=0, Ea=(86000, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'N#N': 1.5}, + ), +) + +entry( + index = 780, + label = "HNCO + H <=> NH2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(36000, 'cm^3/(mol*s)'), n=2.49, Ea=(2345, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 781, + label = "HNCO + H <=> NCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+07, 'cm^3/(mol*s)'), n=1.66, Ea=(13900, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 782, + label = "HNCO + O <=> NCO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+06, 'cm^3/(mol*s)'), + n = 2.11, + Ea = (11430, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 783, + label = "HNCO + O <=> NH + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.6e+07, 'cm^3/(mol*s)'), + n = 1.41, + Ea = (8520, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 784, + label = "HNCO + O <=> HNO + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+08, 'cm^3/(mol*s)'), + n = 1.57, + Ea = (44012, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 785, + label = "HNCO + OH <=> NCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.5e+07, 'cm^3/(mol*s)'), n=1.5, Ea=(3600, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 786, + label = "HNCO + HO2 <=> NCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 787, + label = "HNCO + O2 <=> HNO + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(58900, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 788, + label = "HNCO + H2O <=> NH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(48500, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 789, + label = "HNCO + NH <=> NH2 + NCO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(23700, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 790, + label = "HNCO + HNCO <=> HNCNH + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(42100, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 791, + label = "HOCN + H <=> HNCO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+08, 'cm^3/(mol*s)'), + n = 0.84, + Ea = (1917, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 792, + label = "HOCN + H <=> NH2 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+08, 'cm^3/(mol*s)'), + n = 0.61, + Ea = (2076, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 793, + label = "HOCN + H <=> H2 + NCO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(6617, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 794, + label = "HOCN + O <=> OH + NCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(4133, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 795, + label = "HOCN + OH <=> H2O + NCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+06, 'cm^3/(mol*s)'), n=2, Ea=(-248, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 796, + label = "HOCN + NH2 <=> NCO + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(3646, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 797, + label = "HCNO <=> HCN + O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(2e+30, 's^-1'), n=-6.03, Ea=(60733, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.2e+31, 's^-1'), n=-6.12, Ea=(61210, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.9e+31, 's^-1'), n=-5.85, Ea=(61935, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 798, + label = "HCNO + H <=> HCN + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.2e+10, 'cm^3/(mol*s)'), + n = 0.841, + Ea = (8612, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 799, + label = "HCNO + O <=> HCO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 800, + label = "HCNO + O <=> NCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 801, + label = "HCNO + OH <=> CO + H2NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(-1490, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 802, + label = "HCNO + OH <=> HCO + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1490, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 803, + label = "HCNO + CN <=> HCN + NCO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 804, + label = "HCNO + NCO <=> HCN + NO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 805, + label = "NCO <=> N + CO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(54050, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'N#N': 1.5}, + ), +) + +entry( + index = 806, + label = "NCO + H <=> CO + NH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 807, + label = "NCO + O <=> NO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+15, 'cm^3/(mol*s)'), n=-0.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 808, + label = "NCO + OH <=> HON + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.3e+12, 'cm^3/(mol*s)'), + n = -0.07, + Ea = (5126, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 809, + label = "NCO + OH <=> H + CO + NO", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.3e+12, 'cm^3/(mol*s)'), + n = -0.05, + Ea = (18042, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 810, + label = "NCO + HO2 <=> HNCO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 811, + label = "NCO + O2 <=> NO + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(20000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 812, + label = "NCO + NO <=> N2O + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+19, 'cm^3/(mol*s)'), n=-2.19, Ea=(1743, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 813, + label = "NCO + NO <=> N2 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+21, 'cm^3/(mol*s)'), + n = -2.74, + Ea = (1824, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 814, + label = "NCO + NO2 <=> CO + NO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-707, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 815, + label = "NCO + NO2 <=> CO2 + N2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=0, Ea=(-707, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 816, + label = "NCO + HNO <=> HNCO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 817, + label = "NCO + HONO <=> HNCO + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 818, + label = "NCO + NH3 <=> HNCO + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(28000, 'cm^3/(mol*s)'), n=2.48, Ea=(980, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 819, + label = "NCO + N <=> N2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 820, + label = "NCO + NCO <=> CO + CO + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 821, + label = "CH3CN <=> CH2CN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.9e+14, 's^-1'), n=0, Ea=(94940, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 822, + label = "CH3CN + H <=> HCN + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(4.4e+10, 'cm^3/(mol*s)'), n=0.8, Ea=(6800, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 823, + label = "CH3CN + H <=> HNC + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+15, 'cm^3/(mol*s)'), + n = -0.32, + Ea = (20030, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 824, + label = "CH3CN + H <=> CH2CN + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(60000, 'cm^3/(mol*s)'), n=3.01, Ea=(8522, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 825, + label = "CH3CN + O <=> CH3 + NCO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+09, 'cm^3/(mol*s)'), n=1.8, Ea=(8130, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 826, + label = "CH3CN + O <=> CH2CN + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.7e+08, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (14360, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 827, + label = "CH3CN + OH <=> CH2CN + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+07, 'cm^3/(mol*s)'), n=2, Ea=(2000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 828, + label = "CH3CN + CH3 <=> CH2CN + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(7000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 829, + label = "CH3CN + CN <=> CH2CN + HCN", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(2000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 830, + label = "CH2CN + O <=> CH2O + CN", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+12, 'cm^3/(mol*s)'), n=0.64, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 831, + label = "CH2OH + CN <=> CH2CN + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 832, + label = "CO + NO2 <=> NO + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(33800, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 833, + label = "CO + N2O <=> N2 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(20237, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 834, + label = "CO2 + N <=> NO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(20000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 835, + label = "CO2 + CN <=> NCO + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.7e+06, 'cm^3/(mol*s)'), + n = 2.16, + Ea = (26900, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 836, + label = "HOCO + NO <=> CO + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 837, + label = "CH2O + NO2 <=> HONO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e-07, 'cm^3/(mol*s)'), + n = 5.64, + Ea = (9220, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 838, + label = "CH2O + NO2 <=> HNO2 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(0.11, 'cm^3/(mol*s)'), n=4.22, Ea=(19850, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 839, + label = "CH2O + CN <=> HCO + HCN", + degeneracy = 1, + kinetics = Arrhenius(A=(1700, 'cm^3/(mol*s)'), n=2.72, Ea=(-1427, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 840, + label = "CH2O + NCO <=> HNCO + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 841, + label = "HCO + NO <=> HNO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 842, + label = "HCO + HNO <=> NO + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(0.58, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 843, + label = "HCO + NO2 <=> NO + CO2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 844, + label = "HCO + NO2 <=> HONO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 845, + label = "HCO + NO2 <=> NO + CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 846, + label = "HCO + NCO <=> HNCO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 847, + label = "CH4 + NH2 <=> CH3 + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1500, 'cm^3/(mol*s)'), n=3.01, Ea=(9940, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 848, + label = "CH4 + NO2 <=> CH3 + HONO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(0.11, 'cm^3/(mol*s)'), n=4.28, Ea=(26300, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(74, 'cm^3/(mol*s)'), n=3.42, Ea=(33100, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 849, + label = "CH4 + NO2 <=> CH3 + HNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.4, 'cm^3/(mol*s)'), n=4.18, Ea=(31200, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 850, + label = "CH4 + CN <=> CH3 + HCN", + degeneracy = 1, + kinetics = Arrhenius(A=(860000, 'cm^3/(mol*s)'), n=2.3, Ea=(-32, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 851, + label = "CH4 + NCO <=> CH3 + HNCO", + degeneracy = 1, + kinetics = Arrhenius(A=(9.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(8120, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 852, + label = "CH3 + NH2 <=> CH4 + NH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (9210, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 853, + label = "CH3 + NH2 <=> CH2 + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (7570, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 854, + label = "CH3 + NH <=> CH2NH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 855, + label = "CH3 + NH <=> N + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(820000, 'cm^3/(mol*s)'), n=1.87, Ea=(5852, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 856, + label = "CH3 + N <=> H2CN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 857, + label = "CH3 + H2NO <=> CH3O + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 858, + label = "CH3 + H2NO <=> CH4 + HNO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (2961, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 859, + label = "CH3 + HNO <=> NO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+11, 'cm^3/(mol*s)'), n=0.76, Ea=(348, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 860, + label = "CH3 + HNO <=> CH3NO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(8100, 'cm^3/(mol*s)'), n=2.4, Ea=(6160, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 861, + label = "CH3 + NO <=> HCN + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(0.15, 'cm^3/(mol*s)'), n=3.52, Ea=(3950, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 862, + label = "CH3 + NO <=> H2CN + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(0.15, 'cm^3/(mol*s)'), n=3.52, Ea=(3950, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 863, + label = "CH3 + NO2 <=> CH3O + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 864, + label = "CH3 + CN <=> CH2CN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 865, + label = "CH3 + HOCN <=> CH3CN + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(2000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 866, + label = "CH2 + N2 <=> HCN + NH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(74000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 867, + label = "CH2 + N <=> HCN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 868, + label = "CH2 + NO <=> HCNO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-378, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 869, + label = "CH2 + NO <=> HCN + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(-378, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 870, + label = "CH2 + NO2 <=> CH2O + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 871, + label = "CH2(S) + NH3 <=> CH2NH2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 872, + label = "CH2(S) + NO <=> CH2 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 873, + label = "CH2(S) + N2O <=> CH2O + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 874, + label = "CH + N2 <=> H + NCN", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.9e+08, 'cm^3/(mol*s)'), + n = 1.06, + Ea = (15960, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.9e+08, 'cm^3/(mol*s)'), + n = 1.06, + Ea = (15950, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.2e+08, 'cm^3/(mol*s)'), + n = 1.05, + Ea = (15960, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(9e+08, 'cm^3/(mol*s)'), n=1.01, Ea=(16120, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.5e+09, 'cm^3/(mol*s)'), + n = 0.89, + Ea = (16620, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.2e+09, 'cm^3/(mol*s)'), + n = 0.75, + Ea = (17410, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3e+10, 'cm^3/(mol*s)'), n=0.62, Ea=(18480, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.8e+10, 'cm^3/(mol*s)'), + n = 0.62, + Ea = (19460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.5e+09, 'cm^3/(mol*s)'), + n = 0.81, + Ea = (20340, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 875, + label = "CH + N2 <=> HNCN", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6e+23, 'cm^3/(mol*s)'), + n = -4.41, + Ea = (14410, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.3e+23, 'cm^3/(mol*s)'), + n = -4.3, + Ea = (14760, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.3e+23, 'cm^3/(mol*s)'), + n = -4.17, + Ea = (15200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4.8e+23, 'cm^3/(mol*s)'), n=-4, Ea=(15570, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.4e+23, 'cm^3/(mol*s)'), + n = -3.74, + Ea = (15820, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+22, 'cm^3/(mol*s)'), + n = -3.38, + Ea = (15840, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+20, 'cm^3/(mol*s)'), + n = -2.9, + Ea = (15690, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+19, 'cm^3/(mol*s)'), + n = -2.37, + Ea = (15430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.1e+17, 'cm^3/(mol*s)'), + n = -1.78, + Ea = (15240, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 876, + label = "CH + NH3 <=> H2CN + H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(-630, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 877, + label = "CH + N <=> CN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 878, + label = "CH + NO <=> CO + NH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 879, + label = "CH + NO <=> NCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 880, + label = "CH + NO <=> HCN + O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 881, + label = "CH + NO <=> CN + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 882, + label = "CH + NO <=> HCO + N", + degeneracy = 1, + kinetics = Arrhenius(A=(6.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 883, + label = "CH + NO2 <=> HCO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 884, + label = "CN + N <=> C + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.9e+14, 'cm^3/(mol*s)'), n=-0.4, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 885, + label = "CH + N2O <=> HCN + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(-511, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 886, + label = "C + NO <=> CN + O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 887, + label = "C + NO <=> CO + N", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 888, + label = "C + N2O <=> CN + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 889, + label = "CH3OH + NO2 <=> HONO + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(150, 'cm^3/(mol*s)'), n=3.32, Ea=(20035, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 890, + label = "CH3OH + NO2 <=> HNO2 + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2400, 'cm^3/(mol*s)'), n=2.9, Ea=(27470, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 891, + label = "CH3O + HNO <=> NO + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 892, + label = "CH3O + NO <=> HNO + CH2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(2017, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.5e+18, 'cm^3/(mol*s)'), n=-2.56, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 893, + label = "CH3O + NO2 <=> HONO + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(2285, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 894, + label = "CH2OH + HNO <=> NO + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 895, + label = "CH2OH + NO <=> HNCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 896, + label = "CH2OH + NO2 <=> HONO + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 897, + label = "CH3OO + NO <=> CH3O + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(-715, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 898, + label = "C2H6 + NH2 <=> C2H5 + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(45, 'cm^3/(mol*s)'), n=3.46, Ea=(5600, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 899, + label = "C2H6 + NO2 <=> C2H5 + HONO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.3, 'cm^3/(mol*s)'), n=3.84, Ea=(23900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(85, 'cm^3/(mol*s)'), n=3.45, Ea=(32000, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 900, + label = "C2H6 + NO2 <=> C2H5 + HNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(320, 'cm^3/(mol*s)'), n=3.19, Ea=(26500, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 901, + label = "C2H6 + CN <=> C2H5 + HCN", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+08, 'cm^3/(mol*s)'), n=1.8, Ea=(-994, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 902, + label = "C2H6 + NCO <=> C2H5 + HNCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e-09, 'cm^3/(mol*s)'), + n = 6.89, + Ea = (-2910, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 903, + label = "C2H5 + N <=> C2H4 + NH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 904, + label = "C2H5 + N <=> CH3 + H2CN", + degeneracy = 1, + kinetics = Arrhenius(A=(2.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 905, + label = "C2H5 + NO2 <=> CH3CH2O + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=-0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 906, + label = "C2H4 + NH2 <=> C2H3 + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(10274, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 907, + label = "C2H3 + NO <=> HCN + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+21, 'cm^3/(mol*s)'), + n = -3.382, + Ea = (1025, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 908, + label = "C2H3 + HONO <=> C2H4 + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(810000, 'cm^3/(mol*s)'), n=1.87, Ea=(5504, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 909, + label = "C2H3 + HNO2 <=> C2H4 + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(810000, 'cm^3/(mol*s)'), n=1.87, Ea=(4838, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 910, + label = "C2H3 + NO2 <=> CH2CHO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(7.7e+14, 'cm^3/(mol*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 911, + label = "C2H2 + NCO <=> HCCO + HCN", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(1815, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 912, + label = "C2H + NH3 <=> C2H2 + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(-735, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 913, + label = "C2H + NO <=> HCN + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(570, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 914, + label = "C2H + NO <=> CN + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(570, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 915, + label = "C2H + NO2 <=> HCCO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 916, + label = "C2 + N2 <=> CN + CN", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(41730, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 917, + label = "C2 + NO <=> C2O + N", + degeneracy = 1, + kinetics = Arrhenius(A=(2.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(8640, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 918, + label = "CH3CH2O + NO <=> CH3CHO + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 919, + label = "CH3CH2O + NO2 <=> CH3CHO + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 920, + label = "CH2CH2OH + NO2 => CH2O + CH2OH + NO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 921, + label = "CH2CHO + NO <=> HCN + HOCHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+21, 'cm^3/(mol*s)'), + n = -3.382, + Ea = (1025, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 922, + label = "CH2CHO + NO2 <=> CH2CO + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+15, 'cm^3/(mol*s)'), n=-0.68, Ea=(1430, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 923, + label = "CH3CO + NO2 => CH3 + CO2 + NO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 924, + label = "HCCO + N <=> HCN + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 925, + label = "HCCO + NO <=> HCNO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(-676, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 926, + label = "HCCO + NO <=> HCN + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-676, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 927, + label = "HCCO + NO2 <=> HCNO + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 928, + label = "C2O + NO <=> CO + NCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(670, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 929, + label = "C2O + NO2 <=> CO2 + NCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(125, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 930, + label = "NCN <=> C + N2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(8.9e+14, 'cm^3/(mol*s)'), n=0, Ea=(62100, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), +) + +entry( + index = 931, + label = "H + NCN <=> HNCN", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.9e+23, 'cm^3/(mol*s)'), + n = -4.34, + Ea = (5347, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.3e+25, 'cm^3/(mol*s)'), + n = -4.71, + Ea = (4102, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+27, 'cm^3/(mol*s)'), + n = -5.13, + Ea = (3741, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+29, 'cm^3/(mol*s)'), + n = -5.36, + Ea = (3947, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+30, 'cm^3/(mol*s)'), + n = -5.43, + Ea = (4415, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+30, 'cm^3/(mol*s)'), + n = -5.34, + Ea = (4870, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+30, 'cm^3/(mol*s)'), + n = -5.09, + Ea = (5275, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+29, 'cm^3/(mol*s)'), + n = -4.72, + Ea = (5476, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.1e+27, 'cm^3/(mol*s)'), + n = -4.15, + Ea = (5370, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 932, + label = "NCN + H <=> HCN + N", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.2e+11, 'cm^3/(mol*s)'), + n = 0.71, + Ea = (5321, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+11, 'cm^3/(mol*s)'), + n = 0.71, + Ea = (5321, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+11, 'cm^3/(mol*s)'), + n = 0.71, + Ea = (5321, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+11, 'cm^3/(mol*s)'), + n = 0.71, + Ea = (5321, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+11, 'cm^3/(mol*s)'), + n = 0.71, + Ea = (5321, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+11, 'cm^3/(mol*s)'), + n = 0.71, + Ea = (5321, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+11, 'cm^3/(mol*s)'), + n = 0.71, + Ea = (5322, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.3e+11, 'cm^3/(mol*s)'), n=0.7, Ea=(5327, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.5e+11, 'cm^3/(mol*s)'), + n = 0.69, + Ea = (5371, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 933, + label = "NCN + H <=> HNC + N", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(0.00039, 'cm^3/(mol*s)'), n=4.7, Ea=(2440, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.00039, 'cm^3/(mol*s)'), n=4.7, Ea=(2440, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.0004, 'cm^3/(mol*s)'), n=4.7, Ea=(2440, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.0004, 'cm^3/(mol*s)'), n=4.7, Ea=(2438, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (0.00043, 'cm^3/(mol*s)'), + n = 4.69, + Ea = (2434, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00049, 'cm^3/(mol*s)'), + n = 4.67, + Ea = (2423, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00071, 'cm^3/(mol*s)'), + n = 4.62, + Ea = (2408, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.0017, 'cm^3/(mol*s)'), n=4.52, Ea=(2622, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.0096, 'cm^3/(mol*s)'), n=4.32, Ea=(3641, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 934, + label = "NCN + O <=> CN + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+13, 'cm^3/(mol*s)'), n=0.17, Ea=(-34, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 935, + label = "NCN + OH <=> NCNOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.03, 0.05, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.6e+31, 'cm^3/(mol*s)'), + n = -6.65, + Ea = (2718, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.9e+31, 'cm^3/(mol*s)'), + n = -6.59, + Ea = (2940, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.8e+31, 'cm^3/(mol*s)'), + n = -6.55, + Ea = (3042, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+32, 'cm^3/(mol*s)'), + n = -6.7, + Ea = (3421, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+32, 'cm^3/(mol*s)'), + n = -6.51, + Ea = (3578, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+32, 'cm^3/(mol*s)'), + n = -6.37, + Ea = (3924, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.4e+31, 'cm^3/(mol*s)'), + n = -6.08, + Ea = (4106, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+30, 'cm^3/(mol*s)'), + n = -5.67, + Ea = (4217, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+29, 'cm^3/(mol*s)'), + n = -5.11, + Ea = (4086, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+27, 'cm^3/(mol*s)'), + n = -4.35, + Ea = (3691, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 936, + label = "NCN + OH <=> NCO + NH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.03, 0.05, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.6e+14, 'cm^3/(mol*s)'), + n = -0.95, + Ea = (734, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+15, 'cm^3/(mol*s)'), + n = -1.08, + Ea = (1128, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.4e+15, 'cm^3/(mol*s)'), + n = -1.17, + Ea = (1391, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+16, 'cm^3/(mol*s)'), + n = -1.3, + Ea = (1843, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+17, 'cm^3/(mol*s)'), + n = -1.55, + Ea = (2791, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+18, 'cm^3/(mol*s)'), + n = -1.83, + Ea = (4143, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1e+19, 'cm^3/(mol*s)'), n=-2.03, Ea=(5607, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.2e+19, 'cm^3/(mol*s)'), + n = -2.08, + Ea = (7339, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.4e+18, 'cm^3/(mol*s)'), + n = -1.88, + Ea = (8866, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.3e+16, 'cm^3/(mol*s)'), + n = -1.25, + Ea = (10220, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 937, + label = "NCN + OH <=> HCN + NO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.03, 0.05, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(290000, 'cm^3/(mol*s)'), n=2.04, Ea=(1505, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(690000, 'cm^3/(mol*s)'), n=1.94, Ea=(1748, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.2e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (1902, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.9e+06, 'cm^3/(mol*s)'), + n = 1.76, + Ea = (2163, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (2727, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+08, 'cm^3/(mol*s)'), + n = 1.22, + Ea = (3593, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+09, 'cm^3/(mol*s)'), + n = 0.89, + Ea = (4624, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.1e+10, 'cm^3/(mol*s)'), + n = 0.56, + Ea = (5985, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.9e+11, 'cm^3/(mol*s)'), + n = 0.38, + Ea = (7329, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+11, 'cm^3/(mol*s)'), + n = 0.48, + Ea = (8655, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 938, + label = "NCN + O2 <=> NCO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(23167, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 939, + label = "NCN + NO <=> CN + N2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(6280, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 940, + label = "NCN + NCN <=> CN + CN + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 941, + label = "NCN + H2 <=> HNCN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(24100, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 942, + label = "HNCN + O <=> HNC + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=-0.05, Ea=(72, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 943, + label = "HNCN + O <=> NH + NCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+13, 'cm^3/(mol*s)'), n=-0.05, Ea=(72, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 944, + label = "HNCN + O <=> CN + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(9.4e+12, 'cm^3/(mol*s)'), n=-0.05, Ea=(72, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 945, + label = "HNCN + OH <=> NCN + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (100000, 'cm^3/(mol*s)'), + n = 2.48, + Ea = (-1887, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 946, + label = "HNCN + O2 <=> NCN + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+08, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (24200, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 947, + label = "NCNOH <=> NCO + NH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.03, 0.05, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.1e+35, 's^-1'), n=-7.73, Ea=(56420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4e+35, 's^-1'), n=-7.67, Ea=(56870, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4e+35, 's^-1'), n=-7.61, Ea=(57080, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.5e+36, 's^-1'), n=-7.93, Ea=(57930, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.6e+34, 's^-1'), n=-7.2, Ea=(57900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.8e+36, 's^-1'), n=-7.62, Ea=(59640, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+36, 's^-1'), n=-7.27, Ea=(60540, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.1e+34, 's^-1'), n=-6.81, Ea=(61640, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.2e+32, 's^-1'), n=-6.1, Ea=(62400, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+29, 's^-1'), n=-4.97, Ea=(62850, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 948, + label = "NCNOH => NCNO + H", + degeneracy = 1, + reversible = False, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.03, 0.05, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(9.9e-28, 's^-1'), n=8.75, Ea=(50680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1500, 's^-1'), n=0.49, Ea=(71770, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e-16, 's^-1'), n=5.85, Ea=(56960, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.00016, 's^-1'), n=2.58, Ea=(64160, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.93, 's^-1'), n=1.66, Ea=(64190, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.1e+10, 's^-1'), n=-1.12, Ea=(66840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+15, 's^-1'), n=-2.31, Ea=(67060, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.9e+20, 's^-1'), n=-3.63, Ea=(68410, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+24, 's^-1'), n=-4.35, Ea=(69140, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.2e+26, 's^-1'), n=-4.81, Ea=(69960, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 949, + label = "NCNOH <=> HCN + NO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.03, 0.05, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.5e+23, 's^-1'), n=-4.81, Ea=(52570, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.2e+24, 's^-1'), n=-4.88, Ea=(53810, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.4e+24, 's^-1'), n=-4.97, Ea=(54490, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.2e+27, 's^-1'), n=-5.53, Ea=(55960, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+27, 's^-1'), n=-5.35, Ea=(56960, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.2e+30, 's^-1'), n=-6.14, Ea=(59260, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.1e+31, 's^-1'), n=-6.14, Ea=(60460, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.4e+31, 's^-1'), n=-5.99, Ea=(61650, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.3e+30, 's^-1'), n=-5.57, Ea=(62460, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.3e+28, 's^-1'), n=-4.78, Ea=(62950, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 950, + label = "NCNOH + H <=> HNCN + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 951, + label = "NCNOH + O => NCNO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 952, + label = "NCNOH + O <=> CN + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 953, + label = "NCNOH + OH => NCNO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 954, + label = "NCNO + H => HNC + NO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 955, + label = "NCNO + O => NCO + NO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 956, + label = "HNCNH + H <=> HNCN + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(7322, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 957, + label = "HNCNH + O <=> HNCN + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(4630, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 958, + label = "HNCNH + OH <=> HNCN + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 959, + label = "CH3 + NO <=> CH3NO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(192, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.5e+16, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-2841, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 5, + T3 = (1e-30, 'K'), + T1 = (120, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 960, + label = "CH3NO + H <=> CH2NO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(378, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 961, + label = "CH3NO + O <=> CH2NO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(3616, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 962, + label = "CH3NO + OH <=> CH2NO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 963, + label = "CH3NO + CH3 <=> CH2NO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(790000, 'cm^3/(mol*s)'), n=1.87, Ea=(5415, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 964, + label = "CH3NO + NH2 <=> CH2NO + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (1073, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 965, + label = "CH3NO + O <=> CH3 + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+06, 'cm^3/(mol*s)'), n=2.08, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 966, + label = "CH3NO + OH <=> CH3 + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(994, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 967, + label = "CH2NO <=> HNCO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(6.9e+41, 's^-1'), n=-9.3, Ea=(51702, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.3e+42, 's^-1'), n=-9.11, Ea=(53838, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+38, 's^-1'), n=-7.64, Ea=(53579, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 968, + label = "CH2NO + H <=> CH3 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 969, + label = "CH2NO + H <=> HCNO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 970, + label = "CH2NO + O <=> CH2O + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 971, + label = "CH2NO + O <=> HCNO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 972, + label = "CH2NO + OH <=> CH2OH + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 973, + label = "CH2NO + OH <=> HCNO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 974, + label = "CH2NO + O2 <=> CH2O + NO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+23, 'cm^3/(mol*s)'), + n = -3.29, + Ea = (3895, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 975, + label = "CH2NO + CH3 <=> C2H5 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 976, + label = "CH2NO + CH3 <=> HCNO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-1113, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 977, + label = "CH2NO + NH2 <=> CH2NH2 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 978, + label = "CH2NO + NH2 <=> HCNO + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 979, + label = "C2H5 + NO <=> C2H5NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 980, + label = "C2H5NO + H => C2H4 + NO + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(9.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(9220, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 981, + label = "C2H5NO + H <=> CH3CHNO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(378, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 982, + label = "C2H5NO + O => C2H4 + NO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.1e-07, 'cm^3/(mol*s)'), n=6.5, Ea=(274, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 983, + label = "C2H5NO + O <=> CH3CHNO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(3616, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 984, + label = "C2H5NO + OH => C2H4 + NO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(9.2e+06, 'cm^3/(mol*s)'), n=2, Ea=(990, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 985, + label = "C2H5NO + OH <=> CH3CHNO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 986, + label = "C2H5NO + HO2 => C2H4 + NO + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(110000, 'cm^3/(mol*s)'), n=2.5, Ea=(16850, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 987, + label = "C2H5NO + O2 => C2H4 + NO + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(730000, 'cm^3/(mol*s)'), n=2.5, Ea=(49160, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 988, + label = "CH3CHNO <=> C2H4 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 989, + label = "CH2CHNO + H <=> CHCHNO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(378, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 990, + label = "CH2CHNO + H <=> C2H3 + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(2782, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 991, + label = "CH2CHNO + O <=> CHCHNO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(3616, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 992, + label = "CH2CHNO + O <=> C2H3 + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+08, 'cm^3/(mol*s)'), n=2.08, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 993, + label = "CH2CHNO + OH <=> CHCHNO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 994, + label = "CH2CHNO + OH <=> C2H3 + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(994, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 995, + label = "CHCHNO <=> C2H2 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(890, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 996, + label = "CH3NO2 <=> CH3 + NO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.8e+16, 's^-1'), n=0, Ea=(58500, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.259e+17, 'cm^3/(mol*s)'), + n = 0, + Ea = (42000, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.183, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 997, + label = "CH3NO2 + H <=> CH3 + HNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(3730, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 998, + label = "CH3NO2 + H <=> CH3NO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(3730, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 999, + label = "CH3NO2 + H <=> CH2NO2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(9220, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1000, + label = "CH3NO2 + O <=> CH2NO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(5350, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1001, + label = "CH3NO2 + OH <=> CH2NO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(500000, 'cm^3/(mol*s)'), n=2, Ea=(1000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1002, + label = "CH3NO2 + HO2 <=> CH2NO2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=0, Ea=(23000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1003, + label = "CH3NO2 + O2 <=> CH2NO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(57000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1004, + label = "CH3NO2 + CH3 <=> CH2NO2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.55, 'cm^3/(mol*s)'), n=4, Ea=(8300, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1005, + label = "CH3NO2 + CH3O <=> CH2NO2 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(7000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1006, + label = "CH3NO2 + NO2 <=> CH2NO2 + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(32000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1007, + label = "CH2NO2 <=> CH2O + NO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 1], 'atm'), + arrhenius = [ + Arrhenius(A=(5e+11, 's^-1'), n=0, Ea=(36000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+13, 's^-1'), n=0, Ea=(36000, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 1008, + label = "CH2NO2 + H <=> CH3 + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1009, + label = "CH2NO2 + O <=> CH2O + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1010, + label = "CH2NO2 + OH <=> CH2OH + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1011, + label = "CH2NO2 + OH <=> CH2O + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1012, + label = "CH2NO2 + CH3 <=> C2H5 + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1013, + label = "C2H5NO2 <=> C2H5 + NO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.046, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(3e+62, 's^-1'), n=-15.03, Ea=(71312, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.9e+64, 's^-1'), n=-15.52, Ea=(73513, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.6e+65, 's^-1'), n=-15.64, Ea=(74502, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+66, 's^-1'), n=-15.49, Ea=(76756, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.6e+63, 's^-1'), n=-14.48, Ea=(77543, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 1014, + label = "C2H5NO2 <=> C2H4 + HNO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.046, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(2.8e+80, 's^-1'), n=-20.74, Ea=(74131, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+77, 's^-1'), n=-19.55, Ea=(73632, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.7e+74, 's^-1'), n=-18.87, Ea=(73231, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.9e+67, 's^-1'), n=-16.52, Ea=(71461, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+59, 's^-1'), n=-13.71, Ea=(68719, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 1015, + label = "C2H5NO2 <=> CH2CHNO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(8.9e+51, 's^-1'), n=-20.019, Ea=(92377, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1016, + label = "C2H5NO2 <=> CH3CH2ONO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+10, 's^-1'), n=1, Ea=(60660, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1017, + label = "C2H5NO2 + H <=> CH2CH2NO2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(9220, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1018, + label = "C2H5NO2 + H <=> CH3CHNO2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.6e+07, 'cm^3/(mol*s)'), + n = 1.65, + Ea = (2827, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1019, + label = "C2H5NO2 + H <=> C2H5NO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(3730, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1020, + label = "C2H5NO2 + O <=> CH2CH2NO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e-07, 'cm^3/(mol*s)'), n=6.5, Ea=(274, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1021, + label = "C2H5NO2 + O <=> CH3CHNO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.9e+07, 'cm^3/(mol*s)'), + n = 1.85, + Ea = (1824, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1022, + label = "C2H5NO2 + OH <=> CH2CH2NO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(9.2e+06, 'cm^3/(mol*s)'), n=2, Ea=(990, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1023, + label = "C2H5NO2 + OH <=> CH3CHNO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.6e+11, 'cm^3/(mol*s)'), n=0.15, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1024, + label = "C2H5NO2 + OH <=> CH3CH2OH + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+10, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1025, + label = "C2H5NO2 + HO2 <=> CH2CH2NO2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(110000, 'cm^3/(mol*s)'), n=2.5, Ea=(16850, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1026, + label = "C2H5NO2 + HO2 <=> CH3CHNO2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1027, + label = "C2H5NO2 + O2 <=> CH2CH2NO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(730000, 'cm^3/(mol*s)'), n=2.5, Ea=(49160, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1028, + label = "C2H5NO2 + CH3 <=> CH2CH2NO2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.18, Ea=(9622, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1029, + label = "C2H5NO2 + CH3 <=> CH3CHNO2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(730, 'cm^3/(mol*s)'), n=2.99, Ea=(7948, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1030, + label = "C2H4 + NO2 <=> CH2CH2NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(14000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1031, + label = "CH3CHNO2 <=> C2H4 + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1032, + label = "CH3O + NO <=> CH3ONO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6e+14, 'cm^3/(mol*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (8.14e+25, 'cm^6/(mol^2*s)'), + n = -2.8, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (1e-30, 'K'), + T1 = (900, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 1033, + label = "CH3ONO + H <=> CH3OH + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(1900, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1034, + label = "CH3ONO + H <=> CH2O + H2 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(1900, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1035, + label = "CH3ONO + O <=> CH3O + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(5210, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1036, + label = "CH3ONO + OH <=> CH3OH + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(3505, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1037, + label = "CH3CH2O + NO <=> CH3CH2ONO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(-143, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(9.43e+19, 'cm^6/(mol^2*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.6, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 1038, + label = "CH3CH2ONO + OH <=> CH3CH2OH + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(3505, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1039, + label = "CH3O + NO2 <=> CH3ONO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.2e+15, 'cm^3/(mol*s)'), n=-0.88, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.911e+23, 'cm^6/(mol^2*s)'), + n = -1.74, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.6, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 1040, + label = "CH3ONO2 + H <=> CH3O + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1041, + label = "CH3ONO2 + O <=> CH3O + NO3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(5260, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1042, + label = "CH3ONO2 + OH <=> CH3O + HONO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(2027, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1043, + label = "CH3CH2O + NO2 <=> CH3CH2ONO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(5.1e+15, 'cm^3/(mol*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(5.88e+30, 'cm^6/(mol^2*s)'), n=-4, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.6, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 1044, + label = "CH3CH2ONO2 + OH <=> CH3CH2O + HONO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(2140, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(-250, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 1045, + label = "CH3 + NH2 <=> CH3NH2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.3e+54, 'cm^3/(mol*s)'), + n = -12.72, + Ea = (15608, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.1e+52, 'cm^3/(mol*s)'), + n = -11.99, + Ea = (16790, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+47, 'cm^3/(mol*s)'), + n = -10.15, + Ea = (15687, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 1046, + label = "CH3NH2 <=> CH2NH + H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(107260, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), +) + +entry( + index = 1047, + label = "CH3NH2 + H <=> CH2NH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(5464, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1048, + label = "CH3NH2 + H <=> CH3NH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(9706, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1049, + label = "CH3NH2 + O <=> CH2NH2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(5196, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1050, + label = "CH3NH2 + O <=> CH3NH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(6348, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1051, + label = "CH3NH2 + OH <=> CH2NH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1052, + label = "CH3NH2 + OH <=> CH3NH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(447, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1053, + label = "CH3NH2 + CH3 <=> CH2NH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (9170, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1054, + label = "CH3NH2 + CH3 <=> CH3NH + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (8842, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1055, + label = "CH3NH2 + NH2 <=> CH2NH2 + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (5494, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1056, + label = "CH3NH2 + NH2 <=> CH3NH + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (7143, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1057, + label = "CH3 + NH2 <=> CH2NH2 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.1e+13, 'cm^3/(mol*s)'), + n = -0.13, + Ea = (9905, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+14, 'cm^3/(mol*s)'), + n = -0.43, + Ea = (11107, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(7.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(12071, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 1058, + label = "CH3 + NH2 <=> CH3NH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = -0.15, + Ea = (16144, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+13, 'cm^3/(mol*s)'), + n = -0.31, + Ea = (16641, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+14, 'cm^3/(mol*s)'), + n = -0.42, + Ea = (17863, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 1059, + label = "CH3 + NH2 <=> CH2NH + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.1e+11, 'cm^3/(mol*s)'), + n = -0.1, + Ea = (19095, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.8e+11, 'cm^3/(mol*s)'), + n = -0.2, + Ea = (19403, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.9e+12, 'cm^3/(mol*s)'), + n = -0.4, + Ea = (20506, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 1060, + label = "CH2NH2 <=> CH2NH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(1.1e+45, 's^-1'), n=-10.24, Ea=(47817, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+48, 's^-1'), n=-10.82, Ea=(52040, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.2e+46, 's^-1'), n=-9.95, Ea=(53530, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 1061, + label = "CH2NH2 + H <=> CH2NH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1062, + label = "CH2NH2 + O <=> CH2O + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1063, + label = "CH2NH2 + O <=> CH2NH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1064, + label = "CH2NH2 + OH <=> CH2OH + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1065, + label = "CH2NH2 + OH <=> CH2NH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1066, + label = "CH2NH2 + O2 <=> CH2NH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+22, 'cm^3/(mol*s)'), n=-3.09, Ea=(6756, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1067, + label = "CH2NH2 + CH3 <=> C2H5 + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(2702, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1068, + label = "CH2NH2 + CH3 <=> CH2NH + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-626, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1069, + label = "CH3NH <=> CH2NH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(1.6e+36, 's^-1'), n=-7.92, Ea=(36342, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+42, 's^-1'), n=-9.24, Ea=(41340, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.3e+44, 's^-1'), n=-9.51, Ea=(45244, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 1070, + label = "CH3NH + H <=> CH2NH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1071, + label = "CH3NH + O <=> CH2NH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1072, + label = "CH3NH + OH <=> CH2NH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1073, + label = "CH3NH + CH3 <=> CH2NH + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-1113, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1074, + label = "CH2NH + H <=> H2CN + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(7322, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1075, + label = "CH2NH + H <=> HCNH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(6130, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1076, + label = "CH2NH + O <=> H2CN + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(4630, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1077, + label = "CH2NH + O <=> HCNH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.2e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(5404, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1078, + label = "CH2NH + O <=> CH2O + NH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+06, 'cm^3/(mol*s)'), n=2.08, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1079, + label = "CH2NH + OH <=> H2CN + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+06, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1080, + label = "CH2NH + OH <=> HCNH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(457, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1081, + label = "CH2NH + CH3 <=> H2CN + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(820000, 'cm^3/(mol*s)'), n=1.87, Ea=(7123, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1082, + label = "CH2NH + CH3 <=> HCNH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(530000, 'cm^3/(mol*s)'), n=1.87, Ea=(9687, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1083, + label = "CH2NH + NH2 <=> H2CN + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(4441, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1084, + label = "CH2NH + NH2 <=> HCNH + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (6090, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1085, + label = "H2CN <=> HCN + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(1.3e+29, 's^-1'), n=-6.03, Ea=(29894, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6e+31, 's^-1'), n=-6.46, Ea=(32110, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.5e+29, 's^-1'), n=-5.46, Ea=(32547, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 1086, + label = "H2CN + H <=> HCN + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1087, + label = "H2CN + O <=> HCN + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1088, + label = "H2CN + OH <=> HCN + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.1e+17, 'cm^3/(mol*s)'), + n = -1.68, + Ea = (318, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+19, 'cm^3/(mol*s)'), + n = -2.18, + Ea = (2166, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.5e+21, 'cm^3/(mol*s)'), + n = -2.91, + Ea = (5633, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(1.2e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.2e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.2e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), +) + +entry( + index = 1089, + label = "H2CN + O2 <=> CH2O + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=0, Ea=(5961, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1090, + label = "H2CN + NH2 <=> HCN + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1091, + label = "H2CN + NH <=> HCN + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1092, + label = "H2CN + N <=> CH2 + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1093, + label = "HCNH <=> HCN + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(7.7e+25, 's^-1'), n=-5.2, Ea=(21986, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.1e+28, 's^-1'), n=-5.69, Ea=(24271, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.2e+26, 's^-1'), n=-4.77, Ea=(24818, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 1094, + label = "HCNH + H <=> H2CN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1095, + label = "HCNH + H <=> HCN + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1096, + label = "HCNH + O <=> HNCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1097, + label = "HCNH + O <=> HCN + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1098, + label = "HCNH + OH <=> HCN + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1099, + label = "HCNH + CH3 <=> HCN + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-1113, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1100, + label = "CH3CH2NH2 <=> C2H4 + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(6.2e+67, 's^-1'), n=-15.944, Ea=(99348, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1101, + label = "C2H5 + NH2 <=> CH3CH2NH2", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(7.2e+12, 'cm^3/(mol*s)'), n=0.42, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.2e+30, 'cm^6/(mol^2*s)'), + n = -3.85, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), +) + +entry( + index = 1102, + label = "CH3CHNH2 + H <=> CH3CH2NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0.22, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1103, + label = "CH2CH2NH2 + H <=> CH3CH2NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+13, 'cm^3/(mol*s)'), n=0.16, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1104, + label = "CH3CH2NH2 + H <=> CH2CH2NH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+07, 'cm^3/(mol*s)'), n=1.8, Ea=(5100, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1105, + label = "CH3CH2NH2 + H <=> CH3CHNH2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.6e+07, 'cm^3/(mol*s)'), + n = 1.65, + Ea = (2830, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1106, + label = "CH3CH2NH2 + H <=> CH3CH2NH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(9700, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1107, + label = "CH3CH2NH2 + O <=> CH2CH2NH2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.4e+07, 'cm^3/(mol*s)'), n=1.7, Ea=(5460, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1108, + label = "CH3CH2NH2 + O <=> CH3CHNH2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1275, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1109, + label = "CH3CH2NH2 + O <=> CH3CH2NH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(6348, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1110, + label = "CH3CH2NH2 + OH <=> CH2CH2NH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(1300, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1111, + label = "CH3CH2NH2 + OH <=> CH3CHNH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1112, + label = "CH3CH2NH2 + OH <=> CH3CH2NH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(447, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1113, + label = "CH3CH2NH2 + HO2 <=> CH2CH2NH2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1114, + label = "CH3CH2NH2 + HO2 <=> CH3CHNH2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1115, + label = "CH3CH2NH2 + CH3 <=> CH2CH2NH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.18, Ea=(9620, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1116, + label = "CH3CH2NH2 + CH3 <=> CH3CHNH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(730, 'cm^3/(mol*s)'), n=2.99, Ea=(7950, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1117, + label = "CH3CH2NH2 + CH3 <=> CH3CH2NH + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (8842, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1118, + label = "CH3CH2NH2 + NH2 <=> CH2CH2NH2 + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.18, Ea=(9620, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1119, + label = "CH3CH2NH2 + NH2 <=> CH3CHNH2 + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(730, 'cm^3/(mol*s)'), n=2.99, Ea=(7950, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1120, + label = "CH3CH2NH2 + NH2 <=> CH3CH2NH + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (7140, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1121, + label = "C2H4 + NH2 <=> CH2CH2NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(3955, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1122, + label = "CH2CH2NH2 + H <=> CH2CHNH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1123, + label = "CH2CH2NH2 + O <=> CH2O + CH2NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1124, + label = "CH2CH2NH2 + OH <=> CH2CHNH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1125, + label = "CH2CH2NH2 + HO2 => CH2O + OH + CH2NH2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1126, + label = "CH2CH2NH2 + O2 <=> CH2CHNH2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.7e+16, 'cm^3/(mol*s)'), + n = -1.63, + Ea = (3418, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1127, + label = "CH2CH2NH2 + HCO <=> CH3CH2NH2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1128, + label = "CH2CH2NH2 + CH3 <=> CH2CHNH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=-0.32, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1129, + label = "CH2CHNH2 + H <=> CH3CHNH2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.4e+09, 'cm^3/(mol*s)'), + n = 1.463, + Ea = (1355, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2e+39, 'cm^6/(mol^2*s)'), + n = -6.642, + Ea = (5769, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = -0.569, + T3 = (299, 'K'), + T1 = (9147, 'K'), + T2 = (152.4, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 1130, + label = "CH3CHNH2 <=> CH3CHNH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+45, 's^-1'), n=-10.24, Ea=(47817, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1131, + label = "CH3CHNH2 + H <=> CH2CHNH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.9e+08, 'cm^3/(mol*s)'), n=1.7, Ea=(588, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1132, + label = "CH3CHNH2 + H <=> CH3 + CH2NH2", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.4e+16, 'cm^3/(mol*s)'), + n = -0.891, + Ea = (2903, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1133, + label = "CH3CHNH2 + H <=> C2H4 + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.7e+21, 'cm^3/(mol*s)'), + n = -3.02, + Ea = (2845, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1134, + label = "CH3CHNH2 + H <=> C2H5 + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1135, + label = "CH3CHNH2 + O <=> CH3 + H2NCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1136, + label = "CH3CHNH2 + O <=> CH2CHNH2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1137, + label = "CH3CHNH2 + OH <=> CH2CHNH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1138, + label = "CH3CHNH2 + HO2 => CH3 + OH + H2NCHO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1139, + label = "CH3CHNH2 + O2 <=> CH2CHNH2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.7e+20, 'cm^3/(mol*s)'), + n = -3.02, + Ea = (2504, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1140, + label = "CH3CHNH2 + HCO <=> CH3CH2NH2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1141, + label = "CH3CHNH2 + CH3 <=> CH2CHNH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(-769, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1142, + label = "CH3CH2NH <=> CH2NH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+10, 's^-1'), n=0, Ea=(23500, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1143, + label = "CH3CH2NH <=> CH3CHNH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+36, 's^-1'), n=-7.92, Ea=(36342, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1144, + label = "CH3CH2NH + H <=> CH3 + CH2NH2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+12, 'cm^3/(mol*s)'), + n = 0.701, + Ea = (346, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1145, + label = "CH3CH2NH + H <=> CH3CHNH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1146, + label = "CH3CH2NH + O <=> CH3CHNH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1147, + label = "CH3CH2NH + OH <=> CH3CHNH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1148, + label = "CH3CH2NH + CH3 <=> CH3CHNH + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-1113, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1149, + label = "CHCHNH2 + H <=> CH2CHNH2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.9e+13, 'cm^3/(mol*s)'), n=0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.1e+24, 'cm^6/(mol^2*s)'), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 1150, + label = "CH2CNH2 + H <=> CH2CHNH2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.9e+13, 'cm^3/(mol*s)'), n=0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.1e+24, 'cm^6/(mol^2*s)'), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 1151, + label = "CH2CHNH2 + H <=> CHCHNH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.63, Ea=(11266, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1152, + label = "CH2CHNH2 + H <=> CH2CNH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.63, Ea=(11266, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1153, + label = "CH2CHNH2 + H <=> CH2CHNH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(9700, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1154, + label = "CH2CHNH2 + O <=> CH3 + H2NCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(1494, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(6855, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 1155, + label = "CH2CHNH2 + O <=> CH2CHNH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(6348, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1156, + label = "CH2CHNH2 + OH <=> CHCHNH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1157, + label = "CH2CHNH2 + OH <=> CH2CNH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1158, + label = "CH2CHNH2 + OH <=> CH2CHNH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(447, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1159, + label = "CH2CHNH2 + CH3 <=> CHCHNH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+07, 'cm^3/(mol*s)'), n=1.56, Ea=(16630, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1160, + label = "CH2CHNH2 + CH3 <=> CH2CNH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+07, 'cm^3/(mol*s)'), n=1.56, Ea=(16630, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1161, + label = "CH2CHNH2 + CH3 <=> CH2CHNH + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (8842, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1162, + label = "CH2CHNH2 + NH2 <=> CHCHNH2 + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(10274, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1163, + label = "CH2CHNH2 + NH2 <=> CH2CNH2 + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(10274, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1164, + label = "CH2CHNH2 + NH2 <=> CH2CHNH + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (7143, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1165, + label = "CH3CHNH <=> CH2CHNH2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+18, 's^-1'), n=-2.4965, Ea=(67995, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1166, + label = "CH2CHNH + H <=> CH3CHNH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.8e+13, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (-125, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1167, + label = "CH3 + HCNH <=> CH3CHNH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1168, + label = "CH3CHNH + H <=> CH2CHNH2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1169, + label = "CH3CHNH + H <=> CH3CNH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.7e+13, 'cm^3/(mol*s)'), + n = -0.35, + Ea = (3000, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1170, + label = "CH3CHNH + H <=> CH2CHNH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+12, 'cm^3/(mol*s)'), n=0.4, Ea=(5359, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1171, + label = "CH3CHNH + H <=> CH3CHN + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(7322, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1172, + label = "CH3CHNH + O <=> CH3CNH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+18, 'cm^3/(mol*s)'), + n = -1.9, + Ea = (2975, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1173, + label = "CH3CHNH + O <=> CH2CHNH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.7e+13, 'cm^3/(mol*s)'), + n = -0.2, + Ea = (3556, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1174, + label = "CH3CHNH + O <=> CH3CHN + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(4630, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1175, + label = "CH3CHNH + OH <=> CH3CNH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+11, 'cm^3/(mol*s)'), + n = 0.3, + Ea = (-1000, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1176, + label = "CH3CHNH + OH <=> CH2CHNH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=-0.6, Ea=(800, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1177, + label = "CH3CHNH + OH <=> CH3CHN + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+06, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1178, + label = "CH3CHNH + CH3 <=> CH3CNH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.9e-07, 'cm^3/(mol*s)'), n=5.8, Ea=(2200, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1179, + label = "CH3CHNH + CH3 <=> CH2CHNH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(25, 'cm^3/(mol*s)'), n=3.15, Ea=(5727, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1180, + label = "CH3CHNH + CH3 <=> CH3CHN + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(820000, 'cm^3/(mol*s)'), n=1.87, Ea=(7123, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1181, + label = "CH3CHNH + NH2 <=> CH3CHN + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(4441, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1182, + label = "NH2 + C2H2 <=> CHCHNH2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e-18, 'cm^3/(mol*s)'), + n = 8.31, + Ea = (7430, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1183, + label = "CHCNH2 + H <=> CHCHNH2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.7e+10, 'cm^3/(mol*s)'), + n = 1.266, + Ea = (2709, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (6.3e+31, 'cm^6/(mol^2*s)'), + n = -4.664, + Ea = (3780, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7878, + T3 = (-10212, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'[C-]#[O+]': 2, '[H][H]': 2, 'O=C=O': 3, 'O': 5}, + ), +) + +entry( + index = 1184, + label = "CHCHNH2 + H <=> CHCNH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1185, + label = "CHCHNH2 + OH <=> CHCNH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1186, + label = "CHCHNH2 + O2 <=> OCHCHO + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1187, + label = "CHCHNH2 + CH3 <=> CHCNH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1188, + label = "CHCNH2 + H <=> CH2CNH2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.7e+10, 'cm^3/(mol*s)'), + n = 1.266, + Ea = (2709, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (6.3e+31, 'cm^6/(mol^2*s)'), + n = -4.664, + Ea = (3780, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7878, + T3 = (-10212, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'[C-]#[O+]': 2, '[H][H]': 2, 'O=C=O': 3, 'O': 5}, + ), +) + +entry( + index = 1189, + label = "CH2CNH2 + H <=> CHCNH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1190, + label = "CH2CNH2 + O <=> CH2CO + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1191, + label = "CH2CNH2 + OH <=> CHCNH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1192, + label = "CH2CNH2 + O2 <=> OCHCHO + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1193, + label = "CH2CNH2 + CH3 <=> CHCNH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1194, + label = "CH2CHNH + H <=> CH3 + HCNH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1195, + label = "CH2CHNH + H <=> CH3CNH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1196, + label = "CH2CHNH + H <=> CH2CNH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1197, + label = "CH2CHNH + O <=> CH2CNH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1198, + label = "CH2CHNH + OH <=> CH2CNH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1199, + label = "CH2CHNH + OH <=> CH2OH + HCNH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1200, + label = "CH2CHNH + O2 <=> CH2O + CO + NH2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.7e+17, 'cm^3/(mol*s)'), + n = -1.757, + Ea = (11067, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1201, + label = "CH3CNH <=> CH3 + HNC", + degeneracy = 1, + kinetics = Arrhenius(A=(6.5e+18, 's^-1'), n=-2.52, Ea=(33000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1202, + label = "CH3CNH <=> CH3CN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.7e+25, 's^-1'), n=-5.2, Ea=(24000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1203, + label = "CH3CNH + H <=> CH3 + HCNH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1204, + label = "CH3CNH + H <=> CH2CNH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1205, + label = "CH3CNH + H <=> CH3CN + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1206, + label = "CH3CNH + O <=> CH3 + HNCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1207, + label = "CH3CNH + O <=> CH2CNH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1208, + label = "CH3CNH + O <=> CH3CN + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1209, + label = "CH3CNH + OH <=> CH2CNH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1210, + label = "CH3CNH + OH <=> CH3CN + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1211, + label = "CH3CNH + O2 <=> CH2O + CO + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1212, + label = "CH3CNH + CH3 <=> CH2CNH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1213, + label = "CH3CNH + CH3 <=> CH3CN + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-1113, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1214, + label = "CH3 + HCN <=> CH3CHN", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(9900, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1215, + label = "CH3CHN + H <=> CH3CN + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1216, + label = "CH3CHN + H <=> CH2CHN + H2", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(15100, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1217, + label = "CH2CHN(S) + H2 <=> CH3CHN + H", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(7.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1218, + label = "CH3CHN + O <=> CH3CN + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1219, + label = "CH3CHN + OH <=> CH3CN + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1220, + label = "CH3CHN + OH <=> CH2CHN + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=3, Ea=(2780, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.4e+13, 'cm^3/(mol*s)'), + n = -0.3485, + Ea = (-727, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 1221, + label = "CH3CHN + NH2 <=> CH3CN + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1222, + label = "CHCNH2 + H <=> CHCNH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(9706, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1223, + label = "CHCNH2 + O <=> CHCNH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(6348, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1224, + label = "CHCNH2 + O <=> HCCO + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+07, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1225, + label = "CHCNH2 + OH <=> CHCNH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1226, + label = "CHCNH2 + CH3 <=> CHCNH + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (8842, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1227, + label = "CHCNH2 + NH2 <=> CHCNH + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (7143, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1228, + label = "CH2CNH <=> CH3CN", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+13, 's^-1'), n=0, Ea=(70300, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1229, + label = "CH2CNH + H <=> CH3CN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1230, + label = "CH2CNH + H <=> CH3 + HNC", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+10, 'cm^3/(mol*s)'), + n = 0.851, + Ea = (2840, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1231, + label = "CH2CNH + H <=> CHCNH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+07, 'cm^3/(mol*s)'), n=2, Ea=(10000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1232, + label = "CH2CNH + H <=> CH2CN + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(7322, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1233, + label = "CH2CNH + O <=> CH2 + HNCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1350, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1234, + label = "CH2CNH + O <=> CHCNH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+07, 'cm^3/(mol*s)'), n=2, Ea=(10000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1235, + label = "CH2CNH + O <=> CH2CN + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(4630, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1236, + label = "CH2CNH + OH <=> CH2OH + HNC", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1013, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1237, + label = "CH2CNH + OH <=> CH3 + HNCO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1013, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1238, + label = "CH2CNH + OH <=> CHCNH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+07, 'cm^3/(mol*s)'), n=2, Ea=(3000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1239, + label = "CH2CNH + OH <=> CH2CN + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+06, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1240, + label = "CH2CNH + CH3 <=> CH2CN + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(820000, 'cm^3/(mol*s)'), n=1.87, Ea=(7123, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1241, + label = "CH2CNH + NH2 <=> CH2CN + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(4441, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1242, + label = "CH2CHN + H <=> CH3 + HCN", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 1243, + label = "CH2CHN + O <=> CH2O + HCN", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1244, + label = "CH2CHN + O2 <=> CH2O + HNCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1245, + label = "CH2CHN(S) <=> CH2CHN", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'[H]': 0}, + ), +) + +entry( + index = 1246, + label = "CH2CHN(S) + H <=> CH2CHN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1247, + label = "CH2CHN(S) <=> c-C2H3N", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 's^-1'), n=0, Ea=(4000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1248, + label = "CH2CHN(S) <=> CH3CN", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 's^-1'), n=0, Ea=(8000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1249, + label = "CH2CHN(S) + O => HCO + HCN + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1250, + label = "CH2CHN(S) + OH => CH2O + HCN + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1251, + label = "c-C2H3N <=> CH3CN", + degeneracy = 1, + kinetics = Arrhenius(A=(4.7e+13, 's^-1'), n=0, Ea=(41500, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1252, + label = "c-C2H3N + H <=> CH2NCH2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.8e+09, 'cm^3/(mol*s)'), + n = 1.212, + Ea = (1969, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1253, + label = "c-C2H3N + H <=> CH2CHNH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+10, 'cm^3/(mol*s)'), + n = 1.229, + Ea = (2422, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1254, + label = "c-C2H3N + O => H2CN + HCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1255, + label = "c-C2H3N + O => C2H3 + NO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1256, + label = "c-C2H3N + OH => H2CN + CH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1257, + label = "CHCNH + H <=> CH2 + HNC", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1258, + label = "CHCNH + O <=> H + CO + HNC", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1259, + label = "CHCNH + OH <=> HCO + HCNH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1260, + label = "CHCNH + O2 <=> HNCO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e+12, 'cm^3/(mol*s)'), + n = -0.142, + Ea = (1150, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1261, + label = "CHCNH + O2 <=> HNC + CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+11, 'cm^3/(mol*s)'), + n = -0.02, + Ea = (1020, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1262, + label = "CHCNH + O2 <=> HNC + HCO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=2.69, Ea=(3540, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1263, + label = "H2NCHO <=> CO + NH3", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(75514, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(8.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(49084, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), +) + +entry( + index = 1264, + label = "H2NCHO <=> HCO + NH2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.4e+16, 'cm^3/(mol*s)'), n=0, Ea=(72900, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), +) + +entry( + index = 1265, + label = "H2NCHO <=> H2NCO + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.6e+15, 'cm^3/(mol*s)'), n=0, Ea=(64200, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), +) + +entry( + index = 1266, + label = "H2NCHO + H <=> H2NCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(6955, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1267, + label = "H2NCHO + H <=> HCO + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(19100, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1268, + label = "H2NCHO + O <=> H2NCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(5196, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1269, + label = "H2NCHO + OH <=> H2NCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1270, + label = "H2NCHO + CH3 <=> H2NCO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(700000, 'cm^3/(mol*s)'), n=2, Ea=(9000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1271, + label = "H2NCHO + NH2 <=> H2NCO + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+06, 'cm^3/(mol*s)'), n=2, Ea=(5000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1272, + label = "H2NCO <=> CO + NH2", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(5.9e+12, 's^-1'), n=0, Ea=(25000, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(21700, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), +) + +entry( + index = 1273, + label = "H2NCO + H <=> HNCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1274, + label = "H2NCO + O <=> HNCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1275, + label = "H2NCO + OH <=> HNCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1276, + label = "CH3NHCH2 + H <=> CH3NHCH3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.2e+17, 'cm^3/(mol*s)'), + n = -0.99, + Ea = (1580, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.99e+41, 'cm^6/(mol^2*s)'), + n = -7.08, + Ea = (6685, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.8422, + T3 = (125, 'K'), + T1 = (2219, 'K'), + T2 = (6882, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 1277, + label = "CH3NCH3 + H <=> CH3NHCH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1278, + label = "CH3NHCH3 + H <=> CH3NHCH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(5464, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1279, + label = "CH3NHCH3 + H <=> CH3NCH3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(9706, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1280, + label = "CH3NHCH3 + O <=> CH3NHCH2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(556, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1281, + label = "CH3NHCH3 + O <=> CH3NCH3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=0, Ea=(556, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1282, + label = "CH3NHCH3 + OH <=> CH3NHCH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1283, + label = "CH3NHCH3 + OH <=> CH3NCH3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1284, + label = "CH3NHCH3 + CH3 <=> CH3NHCH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (9170, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1285, + label = "CH3NHCH3 + CH3 <=> CH3NCH3 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (8842, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1286, + label = "CH3NHCH3 + NH2 <=> CH3NHCH2 + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (5494, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1287, + label = "CH3NHCH3 + NH2 <=> CH3NCH3 + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (7143, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1288, + label = "CH3NHCH2 <=> CH3 + CH2NH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.8e+43, 's^-1'), n=-10.302, Ea=(37459, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1289, + label = "CH3NHCH2 <=> CH3NCH2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.9e+44, 's^-1'), n=-10.314, Ea=(46803, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1290, + label = "CH3NHCH2 + H <=> CH3NCH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1291, + label = "CH3NHCH2 + O <=> CH2O + CH3NH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1292, + label = "CH3NHCH2 + O <=> CH3NCH2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1293, + label = "CH3NHCH2 + OH <=> CH2OH + CH3NH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1294, + label = "CH3NHCH2 + OH <=> CH3NCH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1295, + label = "CH3NHCH2 + CH3 <=> C2H5 + CH3NH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(2702, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1296, + label = "CH3NHCH2 + CH3 <=> CH3NCH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-626, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1297, + label = "CH3NCH3 <=> CH3NCH2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+35, 's^-1'), n=-7.544, Ea=(38425, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1298, + label = "CH3NCH3 + H <=> CH3NCH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1299, + label = "CH3NCH3 + O <=> CH3NO + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1300, + label = "CH3NCH3 + OH <=> CH3NCH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1301, + label = "CH3NCH3 + O2 <=> CH3NO + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+09, 'cm^3/(mol*s)'), n=1, Ea=(6000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1302, + label = "CH3NCH3 + CH3 <=> CH3NCH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1303, + label = "CH2NCH2 + H <=> CH3NCH2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.8e+13, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (-125, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1304, + label = "CH3NCH2 + H <=> CH2NCH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(5464, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1305, + label = "CH3NCH2 + H <=> CH3NCH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(6130, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1306, + label = "CH3NCH2 + O <=> CH2NCH2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(5196, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1307, + label = "CH3NCH2 + O <=> CH3NCH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.2e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(5404, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1308, + label = "CH3NCH2 + OH <=> CH2NCH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1309, + label = "CH3NCH2 + OH <=> CH3NCH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(457, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1310, + label = "CH3NCH2 + CH3 <=> CH2NCH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (9170, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1311, + label = "CH3NCH2 + CH3 <=> CH3NCH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(530000, 'cm^3/(mol*s)'), n=1.87, Ea=(9687, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1312, + label = "CH3NCH2 + NH2 <=> CH2NCH2 + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (5494, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1313, + label = "CH3NCH2 + NH2 <=> CH3NCH + NH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (6090, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1314, + label = "CH2NCH2 <=> CH3NCH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+45, 's^-1'), n=-10.068, Ea=(66111, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1315, + label = "CH2NCH2 + H <=> CH3 + H2CN", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1316, + label = "CH2NCH2 + O <=> CH2O + H2CN", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1317, + label = "CH2NCH2 + OH <=> CH2OH + H2CN", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1318, + label = "CH3NCH <=> CH3 + HCN", + degeneracy = 1, + kinetics = Arrhenius(A=(8.1e+15, 's^-1'), n=-2.375, Ea=(14942, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1319, + label = "CH3NCH + H <=> CH2NCH2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1320, + label = "CH3NCH + O => CH3 + NCO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + diff --git a/input/thermo/libraries/NOx2018.py b/input/thermo/libraries/NOx2018.py new file mode 100644 index 0000000000..e94f5ce3f6 --- /dev/null +++ b/input/thermo/libraries/NOx2018.py @@ -0,0 +1,4593 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "NOx2018" +shortDesc = u"NOx2018" +longDesc = u""" +P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein +Modeling nitrogen chemistry in combustion +Progress in Energy and Combustion Science +Volume 67, July 2018, Pages 31-68 +https://doi.org/10.1016/j.pecs.2018.01.002 + + + Hydrocarbon subset: + +H. Hashemi, J.M. Christensen, S. Gersen, H. Levinsky, S.J. Klippenstein, P. Glarborg, +“High-Pressure Oxidation of Methane”, Combust. Flame 172 (2016) 349-364. + +J. Gimenez-Lopez, C.T. Rasmussen, H. Hashemi, M.U. Alzueta, Y. Gao, P. Marshall, C.F. Goldsmith, P. Glarborg, +“Experimental and Kinetic Modeling Study of C2H2 Oxidation at High Pressure, Int. J. Chem. Kinet. 48 (2016) 724-738. + +H. Hashemi, J.G. Jacobsen, C.T. Rasmussen, J.M. Christensen, P. Glarborg, S. Gersen, M. van Essen, H.B. Levinsky, S.J. Klippenstein, +“High-Pressure Oxidation of Ethane”, Combust. Flame 182 (2017) 150-166. + + Nitrogen subset + +P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein +Modeling nitrogen chemistry in combustion +Progress in Energy and Combustion Science +Volume 67, July 2018, Pages 31-68 +https://doi.org/10.1016/j.pecs.2018.01.002 +""" + +entry( + index = 1, + label = "H2O2", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.23854,-0.000249611,1.59858e-05,-2.0692e-08,8.29766e-12,-17648.6,3.5885], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.54017,0.00415971,-1.30877e-06,2.00824e-10,-1.15509e-14,-17951.4,0.855882], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +H2O2 ATcT ver. 1.122, DHf298 = -135.457 ? 0.064 kJ/mol - fit JAN17. +OO +""", +) + +entry( + index = 2, + label = "OH", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97585,-0.00228555,4.33443e-06,-3.59927e-09,1.26707e-12,3393.41,-0.0355397], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.84582,0.00109724,-2.89121e-07,4.091e-11,-2.31382e-15,3717.07,5.8034], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E +O ATcT ver. 1.122, DHf298 = 249.229 ? 0.002 kJ/mol - fit JAN17 +O ATcT ver. 1.122, DHf298 = 438.523 ? 0.002 kJ/mol - fit JAN17 + +OH ATcT ver. 1.122, DHf298 = 37.490 ? 0.027 kJ/mol - fit JAN17. +[OH] +""", +) + +entry( + index = 3, + label = "H2", + molecule = +""" +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.37694,0.00773917,-1.88735e-05,1.95517e-08,-7.17096e-12,-921.173,0.547185], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.90208,0.000868993,-1.65864e-07,1.90852e-11,-9.31122e-16,-797.949,-0.845591], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +H2 ATcT ver. 1.122, DHf298 = 0.000 ? 0.000 kJ/mol - fit JAN17. +[H][H] +""", +) + +entry( + index = 4, + label = "H", + molecule = +""" +multiplicity 2 +1 H u1 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.49976,6.73824e-07,1.11807e-09,-3.70192e-12,2.14234e-15,25473.8,-0.445574], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.49985,2.34583e-07,-1.16172e-10,2.25708e-14,-1.52992e-18,25473.8,-0.445865], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +H ATcT ver. 1.122, DHf298 = 217.998 ? 0.000 kJ/mol - fit JAN17. +[H] +""", +) + +entry( + index = 5, + label = "O", + molecule = +""" +multiplicity 3 +1 O u2 p2 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.15907,-0.0032151,6.49256e-06,-5.98755e-09,2.06876e-12,29129.8,2.09078], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5516,-3.83085e-05,8.43197e-10,4.01267e-12,-4.17477e-16,29228.8,4.87617], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +O ATcT ver. 1.122, DHf298 = 249.229 ? 0.002 kJ/mol - fit JAN17. +[O] +""", +) + +entry( + index = 6, + label = "H2O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.20148,-0.00205584,6.56547e-06,-5.52907e-09,1.78283e-12,-30295,-0.860611], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.73118,0.00295137,-8.3536e-07,1.26089e-10,-8.40532e-15,-29916.9,6.55183], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +H2O ATcT ver. 1.122, DHf298 = -241.833 ? 0.027 kJ/mol - fit JAN17. +O +""", +) + +entry( + index = 7, + label = "HO2", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.26251,-0.00445642,2.05165e-05,-2.35794e-08,9.05614e-12,262.442,3.88224], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.10564,0.00204047,-3.65878e-07,1.85973e-11,4.98818e-16,43.2899,3.30808], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +HO2 ATcT ver. 1.122, DHf298 = 12.26 ? 0.16 kJ/mol - fit JAN17. +[O]O +""", +) + +entry( + index = 8, + label = "O2", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78498,-0.00302002,9.92029e-06,-9.7784e-09,3.28878e-12,-1064.14,3.64781], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.6598,0.000659877,-1.44158e-07,2.14656e-11,-1.36504e-15,-1216.03,3.42074], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +O2 ATcT ver. 1.122, DHf298 = 0.000 ? 0.000 kJ/mol - fit JAN17. +[O][O] +""", +) + +entry( + index = 9, + label = "AR", + molecule = +""" +1 Ar u0 p4 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.49989,2.13038e-07,8.97321e-10,-2.31396e-12,1.30201e-15,-745.354,4.38024], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.49989,1.56135e-07,-7.76109e-11,1.52928e-14,-1.05304e-18,-745.328,4.3803], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +Ar ATcT ver. 1.122, DHf298 = 0.000 ? 0.000 kJ/mol - fit JAN17. +[Ar] +""", +) + +entry( + index = 10, + label = "N2", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.53604,-0.000158271,-4.26984e-07,2.37543e-09,-1.39708e-12,-1047.5,2.94604], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.93803,0.00141838,-5.03281e-07,8.07555e-11,-4.76064e-15,-917.181,5.95522], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +N2 ATcT ver. 1.122, DHf298 = 0.000 ? 0.000 kJ/mol - fit JAN17. +N#N +""", +) + +entry( + index = 11, + label = "HE", + molecule = +""" +1 He u0 p1 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.49976,1.01013e-06,-8.24578e-10,-6.85983e-13,7.24752e-16,-745.341,0.9298], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.49986,2.19365e-07,-1.07525e-10,2.07198e-14,-1.39359e-18,-745.309,0.929535], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +He ATcT ver. 1.122, DHf298 = 0.000 ? 0.000 kJ/mol - fit JAN17. +[He] +""", +) + +entry( + index = 12, + label = "CO", + molecule = +""" +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.59508,-0.000721197,1.28238e-06,6.52429e-10,-8.21715e-13,-14344.9,3.44356], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.03397,0.00137328,-4.96445e-07,8.10281e-11,-4.85332e-15,-14258.6,6.10076], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +CO ATcT ver. 1.122, DHf298 = -110.523 ? 0.026 kJ/mol - fit JAN17. +[C-]#[O+] +""", +) + +entry( + index = 13, + label = "CO2", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.20664,0.010097,-9.96339e-06,5.47156e-09,-1.27734e-12,-48353,10.5262], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.63537,0.00274559,-9.98282e-07,1.61014e-10,-9.22019e-15,-49020.4,-1.92888], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +CO2 ATcT ver. 1.122, DHf298 = -393.475 ? 0.015 kJ/mol - fit JAN17. +O=C=O +""", +) + +entry( + index = 14, + label = "CH4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.00702,-0.0126484,4.66821e-05,-4.59211e-08,1.57634e-11,-10222.4,-4.04227], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.68377,0.010013,-3.31268e-06,5.30234e-10,-3.13372e-14,-10018.8,9.71477], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +CH4 ATcT ver. 1.122, DHf298 = -74.519 ? 0.057 kJ/mol - fit JAN17. +C +""", +) + +entry( + index = 15, + label = "CH3", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.61264,0.00309209,9.25475e-07,-1.65777e-09,6.07244e-13,16385,1.79995], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.92198,0.00537479,-1.99748e-06,2.97585e-10,-1.7186e-14,16544.7,5.25397], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +CH3 ATcT ver. 1.122, DHf298 = 146.374 ? 0.080 kJ/mol - fit JAN17. +[CH3] +""", +) + +entry( + index = 16, + label = "CH3OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.52796,-0.0138922,6.21716e-05,-6.82045e-08,2.52019e-11,-25596.8,-0.715601], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.71776,0.0100962,-3.53785e-06,5.61843e-10,-3.32714e-14,-26022.2,4.04183], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E +C ATcT ver. 1.122, DHf298 = 716.886 ? 0.050 kJ/mol - fit JAN17 +C ATcT ver. 1.122, DHf298 = 838.478 ? 0.050 kJ/mol - fit JAN17 + +CH3OH ATcT ver. 1.122, DHf298 = -200.71 ? 0.16 kJ/mol - fit JAN17. +CO +""", +) + +entry( + index = 17, + label = "CH", + molecule = +""" +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.49602,0.000277424,-1.57434e-06,3.07039e-09,-1.40468e-12,70650,2.05802], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.74989,0.00136248,-2.71161e-07,2.47828e-11,-1.18068e-15,70899.9,6.13979], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +CH ATcT ver. 1.122, DHf298 = 596.12 ? 0.11 kJ/mol - fit JAN17. +[CH] +""", +) + +entry( + index = 18, + label = "C", + molecule = +""" +1 C u2 p1 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.55138,-0.000299926,6.79035e-07,-6.75577e-10,2.46001e-13,85469.3,4.54305], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.60607,-0.000196384,1.0681e-07,-1.6408e-11,8.15424e-16,85437.8,4.18935], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E +CH ATcT ver. 1.122, DHf298 = 596.12 ? 0.11 kJ/mol - fit JAN17 +CH ATcT ver. 1.122, DHf298 = 667.88 ? 0.59 kJ/mol - fit JAN17 + +C ATcT ver. 1.122, DHf298 = 716.886 ? 0.050 kJ/mol - fit JAN17. +[C] +""", +) + +entry( + index = 19, + label = "C2H6", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.14633,-0.00442384,5.70676e-05,-6.76419e-08,2.57224e-11,-11514.5,3.26636], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.97869,0.0154587,-5.37527e-06,8.59587e-10,-5.11298e-14,-12444.6,-0.62717], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +C2H6 ATcT ver. 1.122, DHf298 = -83.91 ? 0.14 kJ/mol - fit JAN17. +CC +""", +) + +entry( + index = 20, + label = "C2H5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.11105,-0.00263844,4.60475e-05,-5.64273e-08,2.19028e-11,13001.4,4.99418], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.41717,0.0122704,-4.34558e-06,6.94963e-10,-4.13531e-14,12146.8,-0.387435], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +CH3CH2 ATcT ver. 1.122, DHf298 = 119.86 ? 0.28 kJ/mol - fit JAN17. +C[CH2] +""", +) + +entry( + index = 21, + label = "C2H4", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65151,-0.00535067,5.16486e-05,-6.36869e-08,2.50743e-11,5114.51,5.38561], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.14446,0.0102648,-3.61247e-06,5.74009e-10,-3.39296e-14,4190.59,-1.14778], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +C2H4 ATcT ver. 1.122, DHf298 = 52.45 ? 0.13 kJ/mol - fit JAN17. +C=C +""", +) + +entry( + index = 22, + label = "C2H", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.89868,0.0132988,-2.80733e-05,2.89485e-08,-1.07502e-11,67061.6,6.18548], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.6627,0.00382492,-1.36633e-06,2.13455e-10,-1.23217e-14,67168.4,3.92206], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Ethynyl Rad T 5/10. +[C]#C +""", +) + +entry( + index = 23, + label = "CH3O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71623,-0.00283501,3.77227e-05,-4.73648e-08,1.86739e-11,1358.74,6.55373], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.75205,0.00744944,-2.70076e-06,4.38793e-10,-2.64006e-14,444.371,-1.93362], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +CH3O ATcT ver. 1.122, DHf298 = 21.53 ? 0.34 kJ/mol - fit JAN17. +C[O] +""", +) + +entry( + index = 24, + label = "CH2OH", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.40537,-0.000758358,2.61926e-05,-3.46319e-08,1.4082e-11,-3442.28,3.60691], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.20504,0.00243666,1.94377e-06,-1.61013e-09,3.14355e-13,-4258.44,-7.46071], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (200,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +CH2OH ATcT ver. 1.122, DHf298 = -16.57 ? 0.33 kJ/mol - fit JAN17. +[CH2]O +""", +) + +entry( + index = 25, + label = "CH2O", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.77187,-0.00976266,3.70122e-05,-3.76922e-08,1.31327e-11,-14379.8,0.696586], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.91333,0.0067004,-2.55521e-06,4.27795e-10,-2.44073e-14,-14462.2,7.43823], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +H2CO ATcT ver. 1.122, DHf298 = -109.188 ? 0.099 kJ/mol - fit JAN17. +C=O +""", +) + +entry( + index = 26, + label = "C2H3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.12502,0.00235137,2.36803e-05,-3.35092e-08,1.39444e-11,34524.3,8.81538], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.37211,0.00746869,-2.64716e-06,4.22753e-10,-2.44958e-14,33805.2,0.428772], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +C2H3 ATcT ver. 1.122, DHf298 = 296.91 ? 0.33 kJ/mol - fit JAN17. +[CH]=C +""", +) + +entry( + index = 27, + label = "HCO", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97075,-0.00149122,9.54042e-06,-8.8272e-09,2.67645e-12,3842.03,4.4466], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.85781,0.00264114,-7.44177e-07,1.23313e-10,-8.88959e-15,3616.43,3.92451], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E +REF=ATcT C 2011} Max Lst Sq Error Cp @ 6000 K 0.49%. +from Xiong et al., Combust. Flame 161 (2014) 885?897 +3-HCOH C 1H 2O 1 0G 298.150 6000.000 1000.00 1 +0.62184153E+01 0.18701090E-02-0.17117529E-06-0.44242689E-10 0.63999362E-14 2 +0.23486822E+05-0.97996712E+01 0.36513441E+01 0.46834047E-02 0.11223500E-05 3 +-0.80289814E-09-0.77469460E-12 0.24561953E+05 0.49211311E+01 4 +1-HCOH C 1H 2O 1 0G 298.150 6000.000 1000.00 1 +0.57648468E+01 0.21295433E-02-0.19747641E-06-0.51074096E-10 0.74327861E-14 2 +0.10621689E+05-0.77241540E+01 0.32130404E+01 0.32250737E-02 0.24648079E-05 3 +0.15449875E-08-0.27946393E-11 0.11899702E+05 0.76449280E+01 4 +CHOH trans Hydroxymethylene trans SIGMA=1 STATWT=1 IA=0.2970 IB=2.3197 +IC=2.6167 Nu=3634,2827,1536,1330,1224,1099 REF=Burcat G3B3 HF298=108.16+/-.43 +kJ REF=Ruscic ATcT D 2013 {HF298=106.47+/-8 kJ REF=Burcat G3B3} Max Lst Sq +Error Cp @ 6000 K 0.45%. +CHOH trans Hydr T12/14C 1.H 2.O 1. 0.G 200.000 6000.000 B 30.02598 1 +3.63500546E+00 5.45479239E-03-1.91285077E-06 3.03882849E-10-1.79904440E-14 2 +5.28968001E+04 4.34543184E+00 4.72862471E+00-1.02082828E-02 4.21639528E-05 3 +-4.64774522E-08 1.72559970E-11 5.31829869E+04 1.69093263E+00 5.44279146E+04 4 + +HCO ATcT ver. 1.122, DHf298 = 41.803 ? 0.099 kJ/mol - fit JAN17. +[CH]=O +""", +) + +entry( + index = 28, + label = "C2H2", + molecule = +""" +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.626264,0.0247264,-3.89556e-05,3.16485e-08,-9.87351e-12,26455.6,14.6968], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.66166,0.00488862,-1.61257e-06,2.48284e-10,-1.39737e-14,25769.5,-4.01062], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +HCCH ATcT ver. 1.122, DHf298 = 228.27 ? 0.13 kJ/mol - fit JAN17. +C#C +""", +) + +entry( + index = 29, + label = "CH2CHOO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 O u1 p2 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.41461,0.0297546,-2.58394e-05,1.12221e-08,-1.86781e-12,11371.2,19.0226], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.41603,0.0299337,-2.63852e-05,1.17707e-08,-2.05116e-12,11361.7,18.9695], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +0 +J Gimenez CL Rasmussen MU Alzueta P Marshall P Glarborg Proc. Combust. Inst. 32 (2009) 367-375 +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +C=CO[O] +""", +) + +entry( + index = 30, + label = "CH2(S)", + molecule = +""" +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.1849,-0.00216397,7.68524e-06,-5.98243e-09,1.6791e-12,50392.3,-0.717772], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.86931,0.00339757,-1.006e-06,1.50563e-10,-8.61238e-15,50628.5,5.53164], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E +CH2 ATcT ver. 1.122, DHf298 = 429.03 ? 0.13 kJ/mol - fit JAN17. +[CH2] +""", +) + +entry( + index = 31, + label = "CH2CHOOH", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.79821,0.0274377,-2.03468e-05,7.62127e-09,-1.12671e-12,-6315.53,9.11829], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.82519,0.0274167,-2.04456e-05,7.77399e-09,-1.18661e-12,-6325.27,8.96641], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +0 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +CH2CH2OOH H 5 C 2 O 2 G 298.0 6000.0 1000.0 1 +9.94719358E+00 1.14730988E-02-3.96870805E-06 6.23121554E-10-3.65488844E-14 2 +2.33352925E+03-2.17163906E+01 6.49571381E-01 4.51634030E-02-6.02115954E-05 3 +4.92121132E-08-1.67753354E-11 4.73413790E+03 2.49288138E+01 4 +! Goldsmith et al., J. Phys. Chem. A 2012, 116, 3325?3346 + +JIM/GLA08 +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +C=COO +""", +) + +entry( + index = 32, + label = "CH2", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.74843,0.00107656,3.62462e-06,-4.46166e-09,1.95225e-12,45899,1.63509], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.81413,0.00379513,-7.38425e-07,7.19949e-11,-2.63189e-15,46186,6.52946], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +(t) ATcT3E + +CH2 ATcT ver. 1.122, DHf298 = 391.52 ? 0.12 kJ/mol - fit JAN17. +Duplicate of species CH2(S) (i.e. same molecular structure according to RMG) +[CH2] +""", +) + +entry( + index = 33, + label = "CH2CHO", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.66874,0.0096233,1.60617e-05,-2.87682e-08,1.2503e-11,219.438,12.5694], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.91637,0.0088465,-3.14955e-06,5.05413e-10,-3.01305e-14,-1047.8,-6.1065], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Vinyl- T04/06 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +[CH2]C=O +""", +) + +entry( + index = 34, + label = "HOCO", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.82191,0.00966218,-2.7856e-06,-4.12692e-09,2.61472e-12,-23546.5,11.4285], Tmin=(200,'K'), Tmax=(998.4,'K')), + NASAPolynomial(coeffs=[4.63989,0.00566363,-2.67855e-06,6.17049e-10,-5.60954e-14,-24052.7,1.90175], Tmin=(998.4,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +FAB/JAN05 + +H298 =-44.33 kcal/mol [FAB/JAN05] +S298 = 60.07 cal/mol/K [FAB/JAN05] +Cp [FAB/JAN05] (polyfit RAS/GLA08a). +O=[C]O +""", +) + +entry( + index = 35, + label = "CH3CHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 8/88 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +CC=O +""", +) + +entry( + index = 36, + label = "CH2CHOH", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.28758,0.0197013,1.96383e-06,-1.9439e-08,1.02617e-11,-16537.3,14.1333], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.49818,0.0103957,-3.66891e-06,5.85206e-10,-3.47374e-14,-18164.3,-13.8388], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T03/10 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +C=CO +""", +) + +entry( + index = 37, + label = "CH3CH2O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.26906,0.00933563,2.96317e-05,-4.53411e-08,1.88796e-11,-2950.23,10.4201], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.55054,0.0132526,-4.74726e-06,7.64699e-10,-4.57008e-14,-4471.92,-9.61231], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T06/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +CC[O] +""", +) + +entry( + index = 38, + label = "CH3CHOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.22283,0.00512175,3.48387e-05,-4.91944e-08,2.01184e-11,-8356.22,8.01676], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.35842,0.0124356,-4.33097e-06,6.8453e-10,-4.03713e-14,-9530.19,-6.05106], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T06/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +C[CH]O +""", +) + +entry( + index = 39, + label = "CHCHOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 O u0 p2 c0 {1,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.99181,0.0473233,-6.66059e-05,4.68997e-08,-1.30686e-11,15200.1,31.4259], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.78246,0.00524797,-1.71857e-06,2.59722e-10,-1.48227e-14,12883.6,-21.0851], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (298,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +[CH]=CO +""", +) + +entry( + index = 40, + label = "CH3CH2OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.8587,-0.00374017,6.95554e-05,-8.86548e-08,3.51688e-11,-29996.1,4.80185], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.56244,0.0152042,-5.38968e-06,8.6225e-10,-5.12898e-14,-31525.6,-9.47302], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 8/88 +C2 ATcT ver. 1.122, DHf298 = 826.78 ? 0.27 kJ/mol - fit JAN17 +C2 ATcT ver. 1.122, DHf298 = 834.08 ? 0.27 kJ/mol - fit JAN17 + +CCO +""", +) + +entry( + index = 41, + label = "HCCOH", + molecule = +""" +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 O u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.05541,0.0252003,-3.80822e-05,3.09891e-08,-9.898e-12,9768.72,12.2272], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.3751,0.00549429,-1.88137e-06,2.93804e-10,-1.71772e-14,8932.78,-8.24498], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Ethynol T12/09 +Lopez et al., Experimental and Kinetic Modeling Study of C2H2 Oxidation at High Pressure, Int. J. Chem. Kin., 2016. +C#CO +""", +) + +entry( + index = 42, + label = "CH2CH2OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.20954,0.00912965,2.47462e-05,-3.92946e-08,1.66541e-11,-4915.11,8.30445], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.01349,0.0120204,-4.21992e-06,6.70676e-10,-3.97135e-14,-6161.62,-8.62052], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T05/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +[CH2]CO +""", +) + +entry( + index = 43, + label = "CH3CO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.03587,0.000877295,3.071e-05,-3.92476e-08,1.52969e-11,-2682.07,7.86177], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.31372,0.00917378,-3.32204e-06,5.39475e-10,-3.24524e-14,-3645.04,-1.67576], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +RADICAL IU2/03 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +C[C]=O +""", +) + +entry( + index = 44, + label = "HOCHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89836,-0.00355878,3.55205e-05,-4.385e-08,1.71078e-11,-46778.6,7.34954], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.61383,0.00644964,-2.29083e-06,3.6716e-10,-2.18737e-14,-45330.3,0.847884], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +FORMIC ACID A 5/14 +Fabian WMF Janoschek R J Mol Struct THEOCHEM 2005, 713, 227?234 +CL Rasmussen J Hansen P Marshall P Glarborg Int J Chem Kinet 40 (2008) 454-480 + +O=CO +""", +) + +entry( + index = 45, + label = "CH2CO", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +g 4/02 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +C=C=O +""", +) + +entry( + index = 46, + label = "OCHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u1 p2 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.6286,0.00812496,-1.41561e-06,-3.27952e-09,1.61554e-12,-16747.8,7.8317], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.41052,0.00750888,-4.2589e-06,1.12761e-09,-1.14144e-13,-17029.8,3.43148], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1104 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 + +fitted to litt data +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +[O]C=O +""", +) + +entry( + index = 47, + label = "HCCO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.87608,0.0221205,-3.58869e-05,3.05403e-08,-1.01281e-11,20163.4,13.6968], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.91479,0.00371409,-1.30137e-06,2.06473e-10,-1.21477e-14,19359.6,-5.50567], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 4/09 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +C#C[O] +""", +) + +entry( + index = 48, + label = "CH3CH2OO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.50099,0.00687965,4.74144e-05,-6.92287e-08,2.87395e-11,-5395.48,7.9149], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.88872,0.0135833,-4.91117e-06,7.92343e-10,-4.73526e-14,-7441.07,-19.079], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +CCO[O] +""", +) + +entry( + index = 49, + label = "HOCH2CH2OO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 O u0 p2 c0 {2,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.556418,0.0412519,-3.10647e-05,1.2293e-08,-1.99691e-12,-22047.4,24.9983], Tmin=(298,'K'), Tmax=(800,'K')), + NASAPolynomial(coeffs=[0.556418,0.0412519,-3.10647e-05,1.2293e-08,-1.99691e-12,-22047.4,24.9983], Tmin=(800,'K'), Tmax=(2500,'K')), + ], + Tmin = (298,'K'), + Tmax = (2500,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +J Gimenez CL Rasmussen MU Alzueta P Marshall P Glarborg Proc. Combust. Inst. 32 (2009) 367-375 +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +[O]OCCO +""", +) + +entry( + index = 50, + label = "CH3CH2OOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.14672,0.00978668,4.91492e-05,-7.42532e-08,3.11169e-11,-21467.1,9.84025], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.58691,0.0148604,-5.29788e-06,8.47317e-10,-5.03436e-14,-23836.8,-22.8311], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T02/10 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. + +CCOO +""", +) + +entry( + index = 51, + label = "OCHCHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.68412,0.000478013,4.26391e-05,-5.79018e-08,2.31669e-11,-27198.5,4.51187], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.72507,0.00633097,-2.35575e-06,3.89783e-10,-2.37487e-14,-29102.4,-20.3904], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +S Olivella A Sole J Phys Chem A 108 (2004) 11651?11663 +J Gimenez CL Rasmussen MU Alzueta P Marshall P Glarborg Proc. Combust. Inst. 32 (2009) 367-375 + +O=CC=O +""", +) + +entry( + index = 52, + label = "CH3CHOOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.26854,0.000111351,6.15944e-05,-7.95035e-08,3.12333e-11,962.571,-0.180971], Tmin=(200,'K'), Tmax=(999.99,'K')), + NASAPolynomial(coeffs=[9.10837,0.0152964,-5.54864e-06,9.02286e-10,-5.4412e-14,-932.703,-20.3914], Tmin=(999.99,'K'), Tmax=(2500,'K')), + ], + Tmin = (200,'K'), + Tmax = (2500,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 + + +H298 = 6.43 kcal/mol [JAN/ROS04] +S298 = 74.84 cal/mol/K [JAN/ROS04] +Cp(T) scaled Cp[CH3CH2OO](T) to Cp298 = 19.70 cal/mol/K [JAN/ROS04]. +C[CH]OO +""", +) + +entry( + index = 53, + label = "OCHCO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.39406,0.0143629,-8.84138e-06,1.60961e-09,3.20389e-13,-8684.14,10.592], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.94994,0.010163,-5.5772e-06,1.4572e-09,-1.47435e-13,-9096.51,2.57988], Tmin=(1000,'K'), Tmax=(2900,'K')), + ], + Tmin = (298,'K'), + Tmax = (2900,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +0 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +Low T polynomial Tmin changed from 350.0 to 298.0 K when importing to RMG. +[O]C=C=O +""", +) + +entry( + index = 54, + label = "CH3OO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.93065,0.00868504,8.80315e-06,-1.39561e-08,5.0294e-12,227.483,12.8755], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.88425,0.0140068,-6.88364e-06,1.6379e-09,-1.53129e-13,-20.0433,11.8153], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H. Hashemi, et al., High-Pressure Oxidation of Natural Gas: Methane, 2016 + +H. Hashemi, et al., High-Pressure Oxidation of Natural Gas: Methane, 2016 +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +CO[O] +""", +) + +entry( + index = 55, + label = "HOCH2O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.97309,0.0426372,-5.84444e-05,4.12219e-08,-1.13585e-11,-21382.8,32.869], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.64142,0.0146739,-8.24143e-06,2.2479e-09,-2.38671e-13,-22230.4,7.15858], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1311 + +Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153?160. +[O]CO +""", +) + +entry( + index = 56, + label = "CH3OOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.85837,0.0159701,-2.52104e-06,-5.736e-09,2.80535e-12,-16883,12.897], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.45931,0.0141051,-6.53177e-06,1.47663e-09,-1.32512e-13,-17430.1,4.03867], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153?160 + +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +COO +""", +) + +entry( + index = 57, + label = "cC2H3O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {6,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.58349,-0.00602276,6.32427e-05,-8.18541e-08,3.30445e-11,18568.1,9.59726], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.60158,0.00917614,-3.28029e-06,5.27904e-10,-3.15362e-14,17144.6,-5.47229], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +A 1/05 +Goldsmith et al., J. Phys. Chem. A 2012, 116, 3325?3346. +[CH]1CO1 +""", +) + +entry( + index = 58, + label = "CH2OOH", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.83127,-0.00351771,4.54551e-05,-5.66903e-08,2.21633e-11,6061.87,-0.579143], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.98746,0.00900484,-3.24367e-06,5.24325e-10,-3.13587e-14,5012.58,-10.2619], Tmin=(1000,'K'), Tmax=(2500,'K')), + ], + Tmin = (200,'K'), + Tmax = (2500,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Aranda, V., et al., Int. J. Chemical Kinet. 45.5 (2013) 283-294. +H298 = 15.79 kcal/mol [JAN/ROS04] +S298 = 65.89 cal/mol/K [JAN/ROS04] +Cp(T) scaled Cp[CH3OO](T) to Cp298 = 14.89 cal/mol/K [JAN/ROS04]. +[CH2]OO +""", +) + +entry( + index = 59, + label = "cC2H4O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75905,-0.00944122,8.03097e-05,-1.00808e-07,4.00399e-11,-7560.81,7.84975], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.48876,0.0120462,-4.33369e-06,7.00283e-10,-4.19491e-14,-9180.43,-7.07996], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +OXYRANE L 8/88 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +C1CO1 +""", +) + +entry( + index = 60, + label = "CH2CH2OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.07456,0.013239,2.53759e-05,-4.3809e-08,1.89062e-11,3710.63,2.7229], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.4138,0.0133542,-4.68068e-06,7.43231e-10,-4.39824e-14,1984.6,-22.4517], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 4/15 +Janoschek R Rossi MJ Int J Chem Kinet 2004 36 661?686 +CL Rasmussen JG Jacobsen P Glarborg Int J Chem Kinet 40 (2008) 778-807. +[CH2]COO +""", +) + +entry( + index = 61, + label = "C2", + molecule = +""" +multiplicity 3 +1 C u1 p0 c0 {2,T} +2 C u1 p0 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.33655,0.0359693,-0.00011185,1.31762e-07,-5.29904e-11,98422.1,9.54587], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.5587,0.000786412,-1.25558e-07,8.97793e-12,-1.32453e-16,98890.4,4.18695], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 + +C2 ATcT ver. 1.122, DHf298 = 828.67 ? 0.26 kJ/mol - fit JAN17. +[C]#[C] +""", +) + +entry( + index = 62, + label = "CH3C(O)OO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 O u1 p2 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.12838,0.0294919,-2.00221e-05,5.32494e-09,3.03452e-14,-21203.4,18.0452], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.76604,0.0188598,-9.95181e-06,2.52994e-09,-2.50541e-13,-22126.8,-0.48408], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1508 +Bozzelli 2015; PM. +CC(=O)O[O] +""", +) + +entry( + index = 63, + label = "C2O", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.86278,0.0119701,-1.80851e-05,1.52778e-08,-5.20063e-12,44312.6,8.89759], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.42468,0.00185394,-5.17933e-07,6.77646e-11,-3.53315e-15,43716.1,-3.69608], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 8/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +[C]=C=O +""", +) + +entry( + index = 64, + label = "HCOH", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.65733,-0.00953742,4.04679e-05,-4.45318e-08,1.64762e-11,13861.5,1.97861], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.65237,0.00555807,-1.97617e-06,3.16823e-10,-1.88748e-14,13553.6,4.22141], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CH**-OH cis T 9/09. +[CH]O +""", +) + +entry( + index = 65, + label = "NO", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.08518,-0.00364693,8.49608e-06,-6.62406e-09,1.77647e-12,9840.61,2.83578], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.25487,0.0011987,-4.33029e-07,7.02943e-11,-4.09789e-15,9907,6.40395], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +NO ATcT ver. 1.122, DHf298 = 91.121 ? 0.065 kJ/mol - fit JAN17. +[N]=O +""", +) + +entry( + index = 66, + label = "NH3", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.14028,-0.00358489,1.89476e-05,-1.98834e-08,7.15268e-12,-6685.45,-0.0166755], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.36074,0.0063185,-2.28967e-06,4.11767e-10,-2.90837e-14,-6415.96,8.02154], Tmin=(1000,'K'), Tmax=(4000,'K')), + ], + Tmin = (200,'K'), + Tmax = (4000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E +in Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153?160 + +NH3 ATcT ver. 1.122, DHf298 = -45.554 ? 0.030 kJ/mol - fit JAN17. +N +""", +) + +entry( + index = 67, + label = "NH2", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.06463,-0.00110021,4.25849e-06,-2.68224e-09,5.89267e-13,21176.9,0.439851], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.62499,0.00339841,-1.01631e-06,1.25511e-10,-2.66501e-15,21541.9,7.73537], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +NH2 ATcT ver. 1.122, DHf298 = 186.02 ? 0.12 kJ/mol - fit JAN17. +[NH2] +""", +) + +entry( + index = 68, + label = "NH", + molecule = +""" +multiplicity 3 +1 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.45887,0.000493904,-1.87863e-06,2.85542e-09,-1.16865e-12,42108.8,2.00373], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.79499,0.0012926,-3.85559e-07,6.26028e-11,-3.70422e-15,42340.9,5.68414], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +NH ATcT ver. 1.122, DHf298 = 358.77 ? 0.17 kJ/mol - fit JAN17. +[NH] +""", +) + +entry( + index = 69, + label = "N", + molecule = +""" +multiplicity 4 +1 N u3 p1 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.49977,5.0215e-07,1.93091e-09,-4.94633e-12,2.7409e-15,56076.1,4.19499], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.41604,0.000174664,-1.18865e-07,3.0185e-11,-2.0326e-15,56105.2,4.64906], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +N ATcT ver. 1.122, DHf298 = 472.440 ? 0.024 kJ/mol - fit JAN17. +[N] +""", +) + +entry( + index = 70, + label = "NNH", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 N u1 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.25475,-0.00345098,1.37789e-05,-1.33264e-08,4.41023e-12,28832.4,3.28552], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.42744,0.00323295,-1.17296e-06,1.90508e-10,-1.14492e-14,28806.8,6.39209], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 1/06 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +N=[N] +""", +) + +entry( + index = 71, + label = "N2H4", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83472,-0.00064913,3.76848e-05,-5.00709e-08,2.03362e-11,10089.4,5.75272], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.93957,0.00875017,-2.99399e-06,4.67278e-10,-2.73069e-14,9282.66,-2.6944], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +HYDRAZINE L 5/90. +NN +""", +) + +entry( + index = 72, + label = "N2H3", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.42126,0.00134902,2.23459e-05,-2.99728e-08,1.20979e-11,25819.9,7.83176], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.04484,0.0073113,-2.47626e-06,3.83733e-10,-2.23108e-14,25324.1,2.88423], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Rad. T 7/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +N[NH] +""", +) + +entry( + index = 73, + label = "HNO", + molecule = +""" +1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.55326,-0.00584532,1.88854e-05,-1.7604e-08,5.7289e-12,11631.6,1.66851], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.24129,0.00272377,-1.60633e-07,-9.79135e-11,1.17104e-14,11774.6,7.27914], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. +HNOH cis ATcT C T11/11H 2.N 1.O 1. 0.G 200.000 6000.000 1000. 1 +4.11664692E+00 4.81707273E-03-1.63507639E-06 2.53797646E-10-1.47744717E-14 2 +1.25020921E+04 3.12195287E+00 3.80983976E+00 4.35965662E-04 1.51571801E-05 3 +-1.96181113E-08 7.75279218E-12 1.28164979E+04 5.90835846E+00 1.40705826E+04 4 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. + +HNO ATcT ver. 1.122, DHf298 = 106.96 ? 0.11 kJ/mol - fit JAN17. +N=O +""", +) + +entry( + index = 74, + label = "NO2", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78713,-0.000429577,1.37384e-05,-1.74264e-08,6.7125e-12,2895,6.96592], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.90482,0.00214474,-8.12654e-07,1.55512e-10,-1.04114e-14,2289.59,-0.233567], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +ONO ATcT ver. 1.122, DHf298 = 34.049 ? 0.065 kJ/mol - fit JAN17. +N(=O)[O] +""", +) + +entry( + index = 75, + label = "N2H2", + molecule = +""" +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.91066,-0.0107792,3.86516e-05,-3.86502e-08,1.34852e-11,22824.2,0.0910273], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.31115,0.00900187,-3.14912e-06,4.8145e-10,-2.71898e-14,23386.3,16.4091], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +equil & transT 9/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +N=N +""", +) + +entry( + index = 76, + label = "HONO", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,D} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.16416,0.00850518,5.48562e-07,-8.27656e-09,4.39957e-12,-10774.4,10.0232], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.79145,0.00364631,-1.29113e-06,2.06498e-10,-1.22139e-14,-11597.4,-4.07145], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +HONO ATcT ver. 1.122, DHf298 = -78.675 ? 0.079 kJ/mol - fit JAN17. +N(=O)O +""", +) + +entry( + index = 77, + label = "HNO2", + molecule = +""" +1 N u0 p0 c+1 {2,S} {3,D} {4,S} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 O u0 p3 c-1 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.03779,-0.00446123,3.19441e-05,-3.79359e-08,1.44571e-11,-6530.88,5.9062], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.66359,0.00489854,-1.79694e-06,2.9442e-10,-1.78236e-14,-7252.16,-0.0306054], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E +HONO ATcT ver. 1.122, DHf298 = -79.161 ? 0.079 kJ/mol - fit JAN17 +HONO ATcT ver. 1.122, DHf298 = -77.72 ? 0.29 kJ/mol - fit JAN17 + +HN(O)O ATcT ver. 1.122, DHf298 = -44.2 ? 1.5 kJ/mol - fit JAN17. +[NH+](=O)[O-] +""", +) + +entry( + index = 78, + label = "NO3", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 O u0 p3 c-1 {1,S} +4 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.35587,0.0106545,-2.8669e-06,-5.14712e-09,3.08532e-12,7475.35,8.94787], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.37569,0.00221733,-5.75696e-07,6.69775e-11,-2.58935e-15,6224.46,-12.4945], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +NO3 ATcT ver. 1.122, DHf298 = 74.13 ? 0.19 kJ/mol - fit JAN17. +[N+](=O)([O-])[O] +""", +) + +entry( + index = 79, + label = "C2H5NO2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 N u0 p0 c+1 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 O u0 p3 c-1 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.4372,0.00825502,5.01014e-05,-7.12335e-08,2.88208e-11,-14991.3,9.09921], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.29092,0.0161242,-5.95123e-06,9.76015e-10,-5.90148e-14,-17371.9,-21.1218], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +NitroEth T06/10 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +C(C)[N+](=O)[O-] +""", +) + +entry( + index = 80, + label = "CH2CH2NO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p0 c+1 {1,S} {6,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 O u0 p3 c-1 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.19815,0.0383712,-3.03909e-05,1.17681e-08,-1.57118e-12,11332.9,22.1405], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.21841,0.022024,-1.1471e-05,2.8888e-09,-2.84836e-13,10142.1,-3.01283], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +0 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. + +pm 1002 +Low T polynomial Tmin changed from 350.0 to 298.0 K when importing to RMG. +C([N+](=O)[O-])[CH2] +""", +) + +entry( + index = 81, + label = "CH3CH2ONO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 N u0 p1 c0 {3,S} {10,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.37138,0.0137914,3.84688e-05,-6.02381e-08,2.49655e-11,-14019.9,15.8651], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.21849,0.0162002,-5.9816e-06,9.81277e-10,-5.93456e-14,-16554.4,-18.8592], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T04/98 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. + + +H298 =-24.18 kcal/mol +S298 = 80.30 cal/mol/K +Cp(C2H5ONO) = Cp(C2H5NO2)[BURCAT]. +C(C)ON=O +""", +) + +entry( + index = 82, + label = "HONO2", + molecule = +""" +1 N u0 p0 c+1 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.55975,0.0201502,-1.15217e-05,-2.31891e-09,3.17581e-12,-17395.6,17.7295], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.03061,0.00446368,-1.72273e-06,2.91612e-10,-1.80487e-14,-19303.4,-16.2543], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +HNO3 ATcT ver. 1.122, DHf298 = -134.19 ? 0.18 kJ/mol - fit JAN17. +[N+](=O)(O)[O-] +""", +) + +entry( + index = 83, + label = "CH3CHNO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 N u0 p0 c+1 {2,S} {8,D} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 O u0 p2 c0 {3,D} +9 O u0 p3 c-1 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.948311,0.037343,-2.65343e-05,7.9225e-09,-3.22058e-13,5946.38,23.8211], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.75403,0.0229073,-1.20613e-05,3.06099e-09,-3.0346e-13,4745.88,-0.560534], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +0 + +pm 1002 +Low T polynomial Tmin changed from 350.0 to 298.0 K when importing to RMG. +C[CH][N+](=O)[O-] +""", +) + +entry( + index = 84, + label = "CH3ONO2", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 N u0 p0 c+1 {3,S} {7,D} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 O u0 p3 c-1 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91364,0.0152138,1.73479e-05,-3.37074e-08,1.44322e-11,-16610.3,9.44208], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.77845,0.011007,-4.25929e-06,7.18198e-10,-4.42042e-14,-18880.4,-23.9163], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T05/98 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +CO[N+](=O)[O-] +""", +) + +entry( + index = 85, + label = "CH3CH2ONO2", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 N u0 p0 c+1 {4,S} {10,D} {11,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 O u0 p3 c-1 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75722,0.0193623,3.87534e-05,-6.6409e-08,2.82506e-11,-20844.4,11.1813], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[12.1361,0.0170091,-6.4374e-06,1.0722e-09,-6.54951e-14,-24190.2,-37.1641], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T05/98 + +BURCAT +H298 =-37.04 kcal/mol +S298 = 78.59 cal/mol/K. +C(C)O[N+](=O)[O-] +""", +) + +entry( + index = 86, + label = "CH3NO2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p0 c+1 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 O u0 p3 c-1 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.54054,0.0018656,4.44947e-05,-5.87057e-08,2.30684e-11,-11138.6,10.6885], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.73035,0.0109601,-4.05358e-06,6.67102e-10,-4.04687e-14,-12914.3,-10.1801], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T01/00. +C[N+](=O)[O-] +""", +) + +entry( + index = 87, + label = "CH2NO2", + molecule = +""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,D} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 O u0 p3 c-1 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.42742,0.0160496,2.84728e-06,-1.82218e-08,9.35384e-12,14012.1,16.1086], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.57505,0.00701471,-2.51481e-06,4.05671e-10,-2.42797e-14,12388,-11.5986], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +RADICAL T08/07 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +[N+](=O)([CH2])[O-] +""", +) + +entry( + index = 88, + label = "HNOH", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95608,-0.00302611,2.56874e-05,-3.15645e-08,1.24085e-11,10920,5.55951], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.98322,0.00488846,-1.65087e-06,2.55371e-10,-1.48309e-14,10578,3.62583], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +trans & Equ T11/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +[NH]O +""", +) + +entry( + index = 89, + label = "CH3ONO", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.15261,-0.00291937,4.14527e-05,-4.93955e-08,1.85608e-11,-9852.6,0.804057], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.93605,0.00997319,-3.60643e-06,5.83462e-10,-3.50059e-14,-10838.2,-6.98145], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +A 5/05. +CON=O +""", +) + +entry( + index = 90, + label = "CH3NO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.18535,-0.00634086,4.57171e-05,-5.30422e-08,1.99502e-11,6937.72,2.18493], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.04712,0.00921544,-3.29035e-06,5.2894e-10,-3.1569e-14,6237.18,-0.774396], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +NitrosomethyT12/09 +Burcat 2006 access + +CN=O +""", +) + +entry( + index = 91, + label = "C2H5NO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.19503,0.0284612,-1.06193e-05,-3.12526e-09,2.4706e-12,3551.62,20.6492], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.22313,0.0251564,-1.28736e-05,3.18527e-09,-3.0895e-13,2905.61,9.66286], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +0 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. + +pm 0910 +Low T polynomial Tmin changed from 350.0 to 298.0 K when importing to RMG. +C(C)N=O +""", +) + +entry( + index = 92, + label = "CH2NO", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87819,-0.00665309,5.39476e-05,-6.81768e-08,2.71817e-11,25716.9,7.46188], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.40282,0.0069057,-2.5163e-06,4.10141e-10,-2.47183e-14,24528.7,-4.45743], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H2C*N=O T 9/96 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +[CH2]N=O +""", +) + +entry( + index = 93, + label = "CH3CHNO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u0 p1 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 O u1 p2 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.92228,0.0244337,-9.49024e-06,-2.40398e-09,2.05477e-12,12313.6,16.9273], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.74755,0.0212797,-1.09796e-05,2.73592e-09,-2.66954e-13,11741.2,7.08475], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +0 + +pm 1002 +Low T polynomial Tmin changed from 350.0 to 298.0 K when importing to RMG. +CC=N[O] +""", +) + +entry( + index = 94, + label = "HCNO", + molecule = +""" +1 N u0 p0 c+1 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 O u0 p3 c-1 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.607949,0.0282182,-4.60452e-05,3.82559e-08,-1.23227e-11,19071.4,16.9199], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.9198,0.00400115,-1.42063e-06,2.2757e-10,-1.35505e-14,18038.6,-8.26935], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Fulminic AcidA 5/05 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +[N+](#C)[O-] +""", +) + +entry( + index = 95, + label = "HNCO", + molecule = +""" +1 N u0 p1 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.24009,0.01456,-1.54352e-05,8.55535e-09,-1.79632e-12,-15459,12.1664], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.30045,0.00402251,-1.40962e-06,2.23855e-10,-1.325e-14,-16199.5,-3.11771], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Isocyanic AciA 5/05. +N=C=O +""", +) + +entry( + index = 96, + label = "NCO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,D} +2 N u1 p1 c0 {1,D} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.77405,0.00924523,-9.91774e-06,6.68461e-09,-2.09521e-12,14237,9.75459], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.08064,0.00237444,-9.07099e-07,1.52287e-10,-9.31009e-15,13578.1,-2.15734], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +(NCO) A 5/05 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +C(=[N])=O +""", +) + +entry( + index = 97, + label = "H2NN", + molecule = +""" +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 N u0 p2 c-1 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.53204,-0.00732419,3.00804e-05,-3.04001e-08,1.04701e-11,34958,1.51074], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.05904,0.00618382,-2.22171e-06,3.58539e-10,-2.14533e-14,34853,6.69894], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Isodiazene T 9/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +N[N] +""", +) + +entry( + index = 98, + label = "H2NO", + molecule = +""" +multiplicity 2 +1 N u1 p0 c+1 {2,S} {3,S} {4,S} +2 O u0 p3 c-1 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93201,-0.000164028,1.39161e-05,-1.62748e-08,6.00353e-12,6711.79,4.58837], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.75556,0.00516219,-1.76387e-06,2.75053e-10,-1.60643e-14,6518.26,4.30933], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +RADICAL T09/09 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +[NH2+][O-] +""", +) + +entry( + index = 99, + label = "HON", + molecule = +""" +1 O u0 p1 c+1 {2,D} {3,S} +2 N u0 p2 c-1 {1,D} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.15272,-0.00387826,2.05476e-05,-2.49049e-08,9.87365e-12,24603.7,4.56636], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.12045,0.00228738,-7.14685e-07,1.03332e-10,-5.70484e-15,24364.4,3.38858], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +NOH ATcT ver. 1.122, DHf298 = 214.57 ? 0.87 kJ/mol - fit JAN17. +O[N] +""", +) + +entry( + index = 100, + label = "N2O", + molecule = +""" +1 N u0 p0 c+1 {2,D} {3,D} +2 N u0 p2 c-1 {1,D} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.13942,0.0121801,-1.59189e-05,1.2092e-08,-3.85126e-12,8870.09,11.2478], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.80641,0.00265307,-9.70797e-07,1.6259e-10,-9.96738e-15,8197.98,-2.10608], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +NNO ATcT ver. 1.122, DHf298 = 82.569 ? 0.097 kJ/mol - fit JAN17. +[N+](=[N-])=O +""", +) + +entry( + index = 101, + label = "CN", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.6292,-0.00107173,2.42398e-06,-5.85516e-10,-3.75364e-13,51866.8,3.91231], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.73484,5.83996e-05,2.90444e-07,-6.74404e-11,4.33382e-15,51701.9,2.85163], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +CN ATcT ver. 1.122, DHf298 = 440.01 ? 0.15 kJ/mol - fit JAN17. +[C]#N +""", +) + +entry( + index = 102, + label = "HCN", + molecule = +""" +1 C u0 p0 c0 {2,T} {3,S} +2 N u0 p1 c0 {1,T} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.10572,0.0111841,-1.62402e-05,1.31663e-08,-4.17254e-12,14542.7,9.55501], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.79525,0.0031633,-1.07317e-06,1.67852e-10,-9.83948e-15,14225,1.61357], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +HCN ATcT ver. 1.122, DHf298 = 129.275 ? 0.091 kJ/mol - fit JAN17. +C#N +""", +) + +entry( + index = 103, + label = "HOCN", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,T} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,T} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.88944,0.0116487,-1.08005e-05,5.44139e-09,-1.06857e-12,-3152.97,9.51296], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.28768,0.00401747,-1.40407e-06,2.22563e-10,-1.31562e-14,-3774.1,-2.64471], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Cyanic Acid A 5/05 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +C(#N)O +""", +) + +entry( + index = 104, + label = "HCNH", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97115,-0.00388876,2.92919e-05,-3.57482e-08,1.40304e-11,31578.9,5.06389], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.04015,0.00516592,-1.82277e-06,2.90299e-10,-1.71615e-14,31154,2.58894], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H*C=NH TransT11/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. + +# trans or cis?. +[CH]=N +""", +) + +entry( + index = 105, + label = "H2CN", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 N u1 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.978,-0.00343276,2.59134e-05,-3.04692e-08,1.16273e-11,27485.4,4.43067], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.80316,0.00547197,-1.95315e-06,3.13362e-10,-1.86249e-14,27130.3,3.31759], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H2C=N* T 11/1 +DB00 + +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +C=[N] +""", +) + +entry( + index = 106, + label = "CH2NH", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.8185,0.00511983,6.38887e-06,-6.61375e-09,1.65532e-12,9884.43,10.3391], Tmin=(298,'K'), Tmax=(1577,'K')), + NASAPolynomial(coeffs=[4.54738,0.00717721,-2.47935e-06,3.87692e-10,-2.26113e-14,8640.57,-1.16687], Tmin=(1577,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +MELIUS 88 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. + +DB00 +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +C=N +""", +) + +entry( + index = 107, + label = "CH3CHN", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 N u1 p1 c0 {2,D} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.81409,0.0132951,3.533e-06,-9.87941e-09,3.74397e-12,22555.6,12.3157], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.67758,0.0176422,-8.68917e-06,2.06973e-09,-1.93574e-13,22392.9,12.024], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1106 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +CC=[N] +""", +) + +entry( + index = 108, + label = "CH3CH2NH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 N u1 p1 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.92366,0.0238729,-7.86535e-06,-2.71982e-09,1.89902e-12,16912.9,16.7828], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.09795,0.0224758,-1.07197e-05,2.48314e-09,-2.26728e-13,16513,10.2925], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1104 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +C(C)[NH] +""", +) + +entry( + index = 109, + label = "CH3CHNH", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u0 p1 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.24231,0.0146071,8.25387e-06,-1.56259e-08,5.70542e-12,4797.01,14.5454], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.99419,0.0212775,-1.02687e-05,2.40039e-09,-2.20648e-13,4562.73,14.3229], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1104 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +CC=N +""", +) + +entry( + index = 110, + label = "CH3CN", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 N u0 p1 c0 {2,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82393,0.00408202,2.1621e-05,-2.89808e-08,1.12963e-11,7444.3,5.52656], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.09922,0.00969586,-3.48052e-06,5.6142e-10,-3.35836e-14,6609.67,-3.36087], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Methyl-Cya T01/03 + +CC#N +""", +) + +entry( + index = 111, + label = "CH2CHNH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.168729,0.0291658,-2.2416e-05,8.51021e-09,-1.09138e-12,23563.8,24.4877], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.67016,0.0167406,-8.17363e-06,1.94564e-09,-1.82823e-13,22649.5,5.23472], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1104 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +C(=N)[CH2] +""", +) + +entry( + index = 112, + label = "CH3CNH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.23656,0.0158045,1.22159e-06,-9.86661e-09,4.14655e-12,25585.4,15.0702], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.2967,0.0169751,-8.65109e-06,2.12636e-09,-2.04493e-13,25102.8,8.60277], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1106 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +C[C]=N +""", +) + +entry( + index = 113, + label = "CH2CNH", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.674453,0.0266535,-2.72826e-05,1.57426e-08,-3.7599e-12,21320.3,19.3645], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.08696,0.0127931,-6.17629e-06,1.46136e-09,-1.3698e-13,20648.3,2.95368], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1107 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +C=C=N +""", +) + +entry( + index = 114, + label = "CH2CN", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 N u0 p1 c0 {2,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.63064,0.0173644,-1.70284e-05,9.86551e-09,-2.46034e-12,29579.2,11.2776], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.14874,0.006066,-2.17175e-06,3.4975e-10,-2.09004e-14,28649.1,-6.59236], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Radical T01/03. +[CH2]C#N +""", +) + +entry( + index = 115, + label = "CHCNH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {5,S} +3 N u1 p1 c0 {1,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.87301,0.0198561,-2.4152e-05,1.60559e-08,-4.26088e-12,45853.8,9.34467], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.54663,0.00765158,-3.57998e-06,8.31109e-10,-7.71667e-14,45394.6,-3.17646], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1107 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. + +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +C(#C)[NH] +""", +) + +entry( + index = 116, + label = "CH3NH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.70974,-0.00731947,4.95106e-05,-5.7279e-08,2.16524e-11,20061.9,1.8546], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.02244,0.0103512,-3.6456e-06,5.80492e-10,-3.44104e-14,19505.1,1.64484], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +radical T03/10 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +C[NH] +""", +) + +entry( + index = 117, + label = "CH3NCH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u1 p0 c0 {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.23656,0.0158045,1.22159e-06,-9.86661e-09,4.14655e-12,25585.4,15.0702], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.2967,0.0169751,-8.65109e-06,2.12636e-09,-2.04493e-13,25102.8,8.60277], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1106 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +CN=[CH] +""", +) + +entry( + index = 118, + label = "CH2CHN", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 N u1 p1 c0 {1,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.385115,0.0263156,-2.31525e-05,1.07917e-08,-1.99498e-12,41885.6,22.3684], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.14454,0.0131732,-6.28186e-06,1.4399e-09,-1.30842e-13,41038.9,3.75755], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1110 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +C(=[N])[CH2] +""", +) + +entry( + index = 119, + label = "CHCNH2", + molecule = +""" +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.3481,0.0260893,-3.14512e-05,2.11896e-08,-5.70653e-12,26621.5,14.8874], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.67245,0.010499,-4.6263e-06,1.01346e-09,-8.92617e-14,26071.3,-0.577431], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1107 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. + +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +NC#C +""", +) + +entry( + index = 120, + label = "CH2CHNH2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.710306,0.0374245,-3.66191e-05,1.98714e-08,-4.41925e-12,3580.17,25.7562], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.59217,0.0172596,-7.93921e-06,1.79645e-09,-1.61749e-13,2467.43,-0.08638], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1104 + +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +C(=C)N +""", +) + +entry( + index = 121, + label = "CH2CHN(S)", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 N u0 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.385115,0.0263156,-2.31525e-05,1.07917e-08,-1.99498e-12,49434,22.3684], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.14454,0.0131732,-6.28186e-06,1.4399e-09,-1.30842e-13,48587.4,3.75755], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1110 +C(=[N])[CH2] +""", +) + +entry( + index = 122, + label = "CH3NCH2", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.12431,0.0161642,4.57771e-06,-1.2116e-08,4.53506e-12,7335.42,14.5092], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.74096,0.0220935,-1.09102e-05,2.60524e-09,-2.44225e-13,7192.29,15.2596], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1104 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +CN=C +""", +) + +entry( + index = 123, + label = "c-C2H3N", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.0828524,0.0220081,-1.21834e-05,1.00059e-09,1.0153e-12,31399.6,23.0893], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.80979,0.0150202,-7.58142e-06,1.85247e-09,-1.77642e-13,30658.2,8.95343], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1110 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +C1C=N1 +""", +) + +entry( + index = 124, + label = "NCNOH", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,T} +3 O u0 p2 c0 {1,S} {5,S} +4 N u0 p1 c0 {2,T} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.56418,-0.0166876,4.46094e-05,-4.38687e-08,1.49943e-11,25410.3,-7.23938], Tmin=(100,'K'), Tmax=(942.36,'K')), + NASAPolynomial(coeffs=[3.4173,-0.000492619,8.01276e-07,-1.21784e-10,4.77703e-15,25123.5,-4.44293], Tmin=(942.36,'K'), Tmax=(5000,'K')), + ], + Tmin = (100,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Thermo group additivity estimation: group(N3s-CsHH) + radical(NHJ_C). +[N](C#N)O +""", +) + +entry( + index = 125, + label = "H2NCO", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u1 p0 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.5364,0.00973407,-3.87293e-07,-5.90128e-09,3.01182e-12,-3096.24,8.47952], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.69169,0.00608718,-2.09434e-06,3.28449e-10,-1.92704e-14,-3810.29,-3.2271], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H2N-C*=O T09/09 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +N[C]=O +""", +) + +entry( + index = 126, + label = "CH2NCH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,D} {6,S} {7,S} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.869061,0.0252858,-1.51436e-05,3.01037e-09,3.70027e-13,25778.2,19.1044], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.32005,0.0185257,-9.56913e-06,2.33792e-09,-2.22817e-13,25135.8,6.51881], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1104 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +C=N[CH2] +""", +) + +entry( + index = 127, + label = "HNC", + molecule = +""" +1 N u0 p0 c+1 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 C u0 p1 c-1 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.36665,0.0149943,-3.03606e-05,2.99846e-08,-1.09095e-11,21980.8,7.87288], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.17272,0.0026657,-8.923e-07,1.37331e-10,-7.95546e-15,21797.7,0.215196], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +HNC ATcT ver. 1.122, DHf298 = 192.39 ? 0.38 kJ/mol - fit JAN17. +[NH+]#[C-] +""", +) + +entry( + index = 128, + label = "CH2NH2", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.85538,0.00727364,1.65713e-05,-2.70977e-08,1.16328e-11,16616.6,10.2445], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.5533,0.00942003,-3.20781e-06,4.98962e-10,-2.90872e-14,15871.7,-0.0245945], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 8/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.. +[CH2]N +""", +) + +entry( + index = 129, + label = "CH3NHCH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.71402,0.0275573,-1.6131e-05,4.10455e-09,-8.07562e-14,16625.5,16.377], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.95751,0.0209452,-9.75571e-06,2.21626e-09,-1.99156e-13,16058.8,4.96297], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1104 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +CN[CH2] +""", +) + +entry( + index = 130, + label = "NCNO", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,D} +2 C u0 p0 c0 {1,S} {4,T} +3 O u0 p2 c0 {1,D} +4 N u0 p1 c0 {2,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.27607,0.0174736,-2.73909e-05,2.38161e-08,-8.27602e-12,37083.6,9.634], Tmin=(100,'K'), Tmax=(798.02,'K')), + NASAPolynomial(coeffs=[5.02882,0.00670212,-3.41119e-06,6.64942e-10,-4.6398e-14,36867.1,1.96968], Tmin=(798.02,'K'), Tmax=(5000,'K')), + ], + Tmin = (100,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +thermo_DFT_CCSDTF12_BAC. +N(=O)C#N +""", +) + +entry( + index = 131, + label = "CH3NCH3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 N u1 p1 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.61165,0.00906653,2.27492e-05,-2.78392e-08,9.27267e-12,17306.4,11.2643], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.54968,0.0247836,-1.20303e-05,2.81641e-09,-2.5854e-13,17345.3,19.3448], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1104 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +C[N]C +""", +) + +entry( + index = 132, + label = "NCN", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,D} +2 N u1 p1 c0 {1,D} +3 N u1 p1 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.00703,0.00838874,-6.90467e-06,2.84869e-09,-5.74273e-13,53004.5,7.78171], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.65712,0.00164211,-6.37923e-07,1.11209e-10,-6.99328e-15,52209.7,-6.1405], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed December 2016. + +NCN ATcT ver. 1.122, DHf298 = 450.80 ? 0.68 kJ/mol - fit JAN17. +C(#N)[N] +""", +) + +entry( + index = 133, + label = "HNCN", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,T} +2 N u1 p1 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,T} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.06754,0.010679,-7.96224e-06,2.59883e-09,-1.27058e-13,36662.4,9.41075], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.53846,0.00389054,-1.38105e-06,2.21295e-10,-1.31827e-14,35963.5,-3.39587], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Cyanamide T03/10. +C(#N)[NH] +""", +) + +entry( + index = 134, + label = "HNCNH", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,D} +2 N u0 p1 c0 {1,D} {4,S} +3 N u0 p1 c0 {1,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.00198,0.0246402,-2.75977e-05,1.53247e-08,-3.26828e-12,16793.7,16.9432], Tmin=(298,'K'), Tmax=(1500,'K')), + NASAPolynomial(coeffs=[8.37414,0.00236614,-3.50232e-07,-4.3911e-11,1.09686e-14,14610.9,-21.0739], Tmin=(1500,'K'), Tmax=(4000,'K')), + ], + Tmin = (298,'K'), + Tmax = (4000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +62790 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. + +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +C(=N)=N +""", +) + +entry( + index = 135, + label = "H2CC", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78898,0.00591795,-1.08086e-06,-1.85638e-09,1.06887e-12,48196,3.71766], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.47848,0.00484708,-1.76213e-06,2.92788e-10,-1.76554e-14,47949,-0.0784806], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT3E + +CCH2 ATcT ver. 1.122, DHf298 = 412.20 ? 0.33 kJ/mol - fit JAN17. +[C]=C +""", +) + +entry( + index = 136, + label = "CHCHO", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.06864,0.0187233,-1.21319e-05,-3.33727e-10,2.32882e-12,29739.4,14.7866], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.96288,0.00799899,-4.30606e-06,1.11076e-09,-1.11415e-13,28725.6,-5.17392], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +[CH]C=O +""", +) + +entry( + index = 137, + label = "NH2OH", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.21016,0.00619672,1.10595e-05,-1.96668e-08,8.82517e-12,-6581.48,7.93294], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.88113,0.00815708,-2.82616e-06,4.37931e-10,-2.52725e-14,-6860.18,3.79156], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATcT/A +Klippenstein et al, 2011 paper + +NO +""", +) + +entry( + index = 138, + label = "NCCN", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,T} +2 C u1 p0 c0 {1,S} {4,D} +3 N u0 p1 c0 {1,T} +4 N u1 p1 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.32928,0.0261541,-4.9001e-05,4.61923e-08,-1.64326e-11,35690.1,9.86348], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.7055,0.00364271,-1.3094e-06,2.16421e-10,-1.31194e-14,34882.4,-10.4803], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Dicyanogen ATcT/A. +C(#N)[C]=[N] +""", +) + +entry( + index = 139, + label = "CH2CHNO", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.782134,0.0286251,-2.14511e-05,7.40944e-09,-7.1095e-13,18547.8,21.0235], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.48741,0.0170182,-8.86195e-06,2.23083e-09,-2.19836e-13,17646,2.34417], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +0 + +pm 0910 +Low T polynomial Tmin changed from 350.0 to 298.0 K when importing to RMG. +C(=C)N=O +""", +) + +entry( + index = 140, + label = "CHCHNO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 N u0 p1 c0 {1,S} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.66767,0.0279986,-2.86416e-05,1.53555e-08,-3.31674e-12,48996,17.1916], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.91529,0.012105,-6.44647e-06,1.65557e-09,-1.65983e-13,48091.6,-3.57487], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +0 + +pm 1002 +Low T polynomial Tmin changed from 350.0 to 298.0 K when importing to RMG. +C(=[CH])N=O +""", +) + +entry( + index = 141, + label = "CH3NH2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.65718,-0.00737953,5.45297e-05,-6.24994e-08,2.33762e-11,-3760.73,1.63875], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.7861,0.012697,-4.46779e-06,7.11022e-10,-4.21333e-14,-4381,1.86269], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T09/09 + +CN +""", +) + +entry( + index = 142, + label = "CH3CH2NH2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.64408,0.0314867,-1.71052e-05,3.57316e-09,1.95649e-13,-7471.2,21.3696], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.82805,0.025375,-1.1874e-05,2.70991e-09,-2.44591e-13,-8039.21,10.1772], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1104 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. + +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. + +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +C(C)N +""", +) + +entry( + index = 143, + label = "CH2CH2NH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.25929,0.0301867,-2.18269e-05,8.94597e-09,-1.52898e-12,17667,19.6477], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.10303,0.0203085,-9.25456e-06,2.06112e-09,-1.8195e-13,17023.4,5.55411], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1104 + +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +C([CH2])N +""", +) + +entry( + index = 144, + label = "CH3CHNH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.64075,0.0285827,-1.89469e-05,6.7295e-09,-9.08174e-13,12515.5,17.4881], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.08789,0.0205228,-9.45004e-06,2.12695e-09,-1.89706e-13,11939.7,5.24988], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1104 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +C[CH]N +""", +) + +entry( + index = 145, + label = "CH2CNH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.01233,0.0256068,-2.42451e-05,1.39182e-08,-3.46136e-12,30777.7,15.07], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.21874,0.0156981,-7.7573e-06,1.84326e-09,-1.71838e-13,30390.6,4.69612], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1107 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +C=[C]N +""", +) + +entry( + index = 146, + label = "CHCHNH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.583298,0.0310085,-3.08423e-05,1.72291e-08,-3.96983e-12,36294.5,20.6175], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.77535,0.0146042,-6.78153e-06,1.55237e-09,-1.41604e-13,35437.9,0.30232], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1104 +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +C(=[CH])N +""", +) + +entry( + index = 147, + label = "H2NCHO", + molecule = +""" +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.17952,0.0019459,3.4333e-05,-4.64826e-08,1.87268e-11,-24058,9.94755], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.93695,0.00960834,-3.32935e-06,5.16598e-10,-2.99203e-14,-25091,-2.00078], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +O=CH-NH2 T12/09. +NC=O +""", +) + +entry( + index = 148, + label = "CH3NHCH3", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 N u0 p1 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.22882,0.0260431,-4.95078e-06,-6.74954e-09,3.27739e-12,-3768.13,18.4832], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.13913,0.0268643,-1.28763e-05,2.99663e-09,-2.74772e-13,-4173.32,12.9759], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1104 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at +http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. + +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +CNC +""", +) diff --git a/input/transport/libraries/NOx2018.py b/input/transport/libraries/NOx2018.py new file mode 100644 index 0000000000..0012b596aa --- /dev/null +++ b/input/transport/libraries/NOx2018.py @@ -0,0 +1,3753 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "NOx2018" +shortDesc = u"NOx2018" +longDesc = u""" +P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein +Modeling nitrogen chemistry in combustion +Progress in Energy and Combustion Science +Volume 67, July 2018, Pages 31-68 +https://doi.org/10.1016/j.pecs.2018.01.002 + + + Hydrocarbon subset: + +H. Hashemi, J.M. Christensen, S. Gersen, H. Levinsky, S.J. Klippenstein, P. Glarborg, +“High-Pressure Oxidation of Methane”, Combust. Flame 172 (2016) 349-364. + +J. Gimenez-Lopez, C.T. Rasmussen, H. Hashemi, M.U. Alzueta, Y. Gao, P. Marshall, C.F. Goldsmith, P. Glarborg, +“Experimental and Kinetic Modeling Study of C2H2 Oxidation at High Pressure, Int. J. Chem. Kinet. 48 (2016) 724-738. + +H. Hashemi, J.G. Jacobsen, C.T. Rasmussen, J.M. Christensen, P. Glarborg, S. Gersen, M. van Essen, H.B. Levinsky, S.J. Klippenstein, +“High-Pressure Oxidation of Ethane”, Combust. Flame 182 (2017) 150-166. + + Nitrogen subset + +P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein +Modeling nitrogen chemistry in combustion +Progress in Energy and Combustion Science +Volume 67, July 2018, Pages 31-68 +https://doi.org/10.1016/j.pecs.2018.01.002 +""" + +entry( + index=1, + label="CHCHOH", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 C u1 p0 c0 {1,D} {5,S} + 3 O u0 p2 c0 {1,S} {6,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(224.700, 'K'), + sigma=(4.162, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=2, + label="OCHCO", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 C u0 p0 c0 {1,D} {5,D} + 3 O u1 p2 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 O u0 p2 c0 {2,D} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(440.200, 'K'), + sigma=(4.010, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=3, + label="HCOH", + molecule= + """ + multiplicity 3 + 1 C u2 p0 c0 {2,S} {3,S} + 2 O u0 p2 c0 {1,S} {4,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(498.000, 'K'), + sigma=(3.590, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=4, + label="CH2CHOOH", + molecule= + """ + 1 C u0 p0 c0 {2,D} {3,S} {5,S} + 2 C u0 p0 c0 {1,D} {6,S} {7,S} + 3 O u0 p2 c0 {1,S} {4,S} + 4 O u0 p2 c0 {3,S} {8,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {4,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(395.0, 'K'), + sigma=(4.037, 'angstroms'), + dipoleMoment=(1.3, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=5, + label="CH2CHOO", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 C u0 p0 c0 {1,D} {5,S} {6,S} + 3 O u0 p2 c0 {1,S} {7,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {2,S} + 7 O u1 p2 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(395.0, 'K'), + sigma=(4.037, 'angstroms'), + dipoleMoment=(1.3, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=6, + label="CH3CHOH", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} + 2 C u1 p0 c0 {1,S} {3,S} {7,S} + 3 O u0 p2 c0 {2,S} {8,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(362.600, 'K'), + sigma=(4.530, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.5, + ), + shortDesc=u"""""", +) + +entry( + index=7, + label="H2CC", + molecule= + """ + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 C u0 p1 c0 {1,D} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(209.000, 'K'), + sigma=(4.100, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.5, + ), + shortDesc=u"""""", +) + +entry( + index=8, + label="CH2OOH", + molecule= + """ + multiplicity 2 + 1 C u1 p0 c0 {2,S} {4,S} {5,S} + 2 O u0 p2 c0 {1,S} {3,S} + 3 O u0 p2 c0 {2,S} {6,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(417.000, 'K'), + sigma=(3.690, 'angstroms'), + dipoleMoment=(1.700, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=9, + label="CH2CH2OH", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u1 p0 c0 {1,S} {6,S} {7,S} + 3 O u0 p2 c0 {1,S} {8,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(362.600, 'K'), + sigma=(4.530, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.5, + ), + shortDesc=u"""""", +) + +entry( + index=10, + label="CH2CHOH", + molecule= + """ + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 C u0 p0 c0 {1,D} {5,S} {6,S} + 3 O u0 p2 c0 {1,S} {7,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=11, + label="cC2H4O", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} + 3 O u0 p2 c0 {1,S} {2,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=12, + label="cC2H3O", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u1 p0 c0 {1,S} {3,S} {6,S} + 3 O u0 p2 c0 {1,S} {2,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=13, + label="CH3CH2OOH", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} + 2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} + 3 O u0 p2 c0 {1,S} {4,S} + 4 O u0 p2 c0 {3,S} {10,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + 9 H u0 p0 c0 {2,S} + 10 H u0 p0 c0 {4,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(395.0, 'K'), + sigma=(4.037, 'angstroms'), + dipoleMoment=(1.3, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=14, + label="CH3CH2OO", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} + 3 O u0 p2 c0 {1,S} {9,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + 9 O u1 p2 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(395.0, 'K'), + sigma=(4.037, 'angstroms'), + dipoleMoment=(1.3, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=15, + label="CH2CH2OOH", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} + 2 C u1 p0 c0 {1,S} {7,S} {8,S} + 3 O u0 p2 c0 {1,S} {4,S} + 4 O u0 p2 c0 {3,S} {9,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + 9 H u0 p0 c0 {4,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(395.0, 'K'), + sigma=(4.037, 'angstroms'), + dipoleMoment=(1.3, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=16, + label="CH3CHOOH", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} + 2 C u1 p0 c0 {1,S} {3,S} {8,S} + 3 O u0 p2 c0 {2,S} {4,S} + 4 O u0 p2 c0 {3,S} {9,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {1,S} + 8 H u0 p0 c0 {2,S} + 9 H u0 p0 c0 {4,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(395.0, 'K'), + sigma=(4.037, 'angstroms'), + dipoleMoment=(1.3, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=17, + label="HOCH2CH2OO", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} + 2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} + 3 O u0 p2 c0 {1,S} {9,S} + 4 O u0 p2 c0 {2,S} {10,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + 9 O u1 p2 c0 {3,S} + 10 H u0 p0 c0 {4,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(395.0, 'K'), + sigma=(4.037, 'angstroms'), + dipoleMoment=(1.3, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=18, + label="HON", + molecule= + """ + 1 O u0 p1 c+1 {2,D} {3,S} + 2 N u0 p2 c-1 {1,D} + 3 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(116.700, 'K'), + sigma=(3.492, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=19, + label="HNO2", + molecule= + """ + 1 N u0 p0 c+1 {2,S} {3,D} {4,S} + 2 H u0 p0 c0 {1,S} + 3 O u0 p2 c0 {1,D} + 4 O u0 p3 c-1 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(350.000, 'K'), + sigma=(3.950, 'angstroms'), + dipoleMoment=(1.639, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=20, + label="HONO2", + molecule= + """ + 1 N u0 p0 c+1 {2,S} {3,D} {4,S} + 2 O u0 p2 c0 {1,S} {5,S} + 3 O u0 p2 c0 {1,D} + 4 O u0 p3 c-1 {1,S} + 5 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(400.000, 'K'), + sigma=(4.200, 'angstroms'), + dipoleMoment=(0.200, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=21, + label="H2NN", + molecule= + """ + 1 N u0 p0 c+1 {2,D} {3,S} {4,S} + 2 N u0 p2 c-1 {1,D} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(71.400, 'K'), + sigma=(3.798, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=22, + label="NH2OH", + molecule= + """ + 1 N u0 p1 c0 {2,S} {3,S} {4,S} + 2 O u0 p2 c0 {1,S} {5,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(116.700, 'K'), + sigma=(3.492, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=23, + label="HNC", + molecule= + """ + 1 N u0 p0 c+1 {2,S} {3,T} + 2 H u0 p0 c0 {1,S} + 3 C u0 p1 c-1 {1,T} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(569.000, 'K'), + sigma=(3.630, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=24, + label="HCNH", + molecule= + """ + multiplicity 2 + 1 C u1 p0 c0 {2,D} {3,S} + 2 N u0 p1 c0 {1,D} {4,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(569.000, 'K'), + sigma=(3.630, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=25, + label="CH3NO", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 N u0 p1 c0 {1,S} {6,D} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 O u0 p2 c0 {2,D} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=26, + label="CH3NH2", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 N u0 p1 c0 {1,S} {6,S} {7,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(481.800, 'K'), + sigma=(3.626, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=27, + label="CH3NH", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 N u1 p1 c0 {1,S} {6,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(481.800, 'K'), + sigma=(3.626, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=28, + label="CH2NH2", + molecule= + """ + multiplicity 2 + 1 C u1 p0 c0 {2,S} {3,S} {4,S} + 2 N u0 p1 c0 {1,S} {5,S} {6,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(481.800, 'K'), + sigma=(3.626, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=29, + label="CH2NH", + molecule= + """ + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 N u0 p1 c0 {1,D} {5,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(417.000, 'K'), + sigma=(3.690, 'angstroms'), + dipoleMoment=(1.7, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=30, + label="CH3OO", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 O u0 p2 c0 {1,S} {6,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 O u1 p2 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(417.000, 'K'), + sigma=(3.690, 'angstroms'), + dipoleMoment=(1.7, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=31, + label="CH3OOH", + molecule= + """ + 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} + 2 O u0 p2 c0 {1,S} {3,S} + 3 O u0 p2 c0 {2,S} {7,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(481.800, 'K'), + sigma=(3.626, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=32, + label="HOCH2O", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 O u0 p2 c0 {1,S} {6,S} + 3 O u1 p2 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(470.600, 'K'), + sigma=(4.410, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.5, + ), + shortDesc=u"""""", +) + +entry( + index=33, + label="HOCO", + molecule= + """ + multiplicity 2 + 1 C u1 p0 c0 {2,S} {3,D} + 2 O u0 p2 c0 {1,S} {4,S} + 3 O u0 p2 c0 {1,D} + 4 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(498.000, 'K'), + sigma=(3.590, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=34, + label="HOCHO", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,D} {4,S} + 2 O u0 p2 c0 {1,S} {5,S} + 3 O u0 p2 c0 {1,D} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(481.800, 'K'), + sigma=(3.626, 'angstroms'), + dipoleMoment=(1.7, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=35, + label="OCHO", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,D} {4,S} + 2 O u1 p2 c0 {1,S} + 3 O u0 p2 c0 {1,D} + 4 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(498.000, 'K'), + sigma=(3.590, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=36, + label="AR", + molecule= + """ + 1 Ar u0 p4 c0 + """, + transport=TransportData( + shapeIndex=0, + epsilon=(136.500, 'K'), + sigma=(3.330, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=0.0, + ), + shortDesc=u"""""", +) + +entry( + index=37, + label="C", + molecule= + """ + 1 C u2 p1 c0 + """, + transport=TransportData( + shapeIndex=0, + epsilon=(97.530, 'K'), + sigma=(3.621, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(1.76, 'angstroms^3'), + rotrelaxcollnum=4.0, + ), + shortDesc=u"""""", +) + +entry( + index=38, + label="CH", + molecule= + """ + multiplicity 2 + 1 C u1 p1 c0 {2,S} + 2 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(80.000, 'K'), + sigma=(2.750, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=0.0, + ), + shortDesc=u"""""", +) + +entry( + index=39, + label="CH2(S)", + molecule= + """ + 1 C u0 p1 c0 {2,S} {3,S} + 2 H u0 p0 c0 {1,S} + 3 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(144.000, 'K'), + sigma=(3.800, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=0.0, + ), + shortDesc=u"""""", +) + +entry( + index=40, + label="CH2", + molecule= + """ + multiplicity 3 + 1 C u2 p0 c0 {2,S} {3,S} + 2 H u0 p0 c0 {1,S} + 3 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(144.000, 'K'), + sigma=(3.800, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=0.0, + ), + shortDesc=u"""""", +) + +entry( + index=41, + label="CH3", + molecule= + """ + multiplicity 2 + 1 C u1 p0 c0 {2,S} {3,S} {4,S} + 2 H u0 p0 c0 {1,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(144.000, 'K'), + sigma=(3.800, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=0.0, + ), + shortDesc=u"""""", +) + +entry( + index=42, + label="CH4", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 H u0 p0 c0 {1,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(141.400, 'K'), + sigma=(3.746, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(2.600, 'angstroms^3'), + rotrelaxcollnum=13.0, + ), + shortDesc=u"""""", +) + +entry( + index=43, + label="CO", + molecule= + """ + 1 C u0 p1 c-1 {2,T} + 2 O u0 p1 c+1 {1,T} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(98.100, 'K'), + sigma=(3.650, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(1.950, 'angstroms^3'), + rotrelaxcollnum=1.800, + ), + shortDesc=u"""""", +) + +entry( + index=44, + label="CO2", + molecule= + """ + 1 C u0 p0 c0 {2,D} {3,D} + 2 O u0 p2 c0 {1,D} + 3 O u0 p2 c0 {1,D} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(244.000, 'K'), + sigma=(3.650, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(2.650, 'angstroms^3'), + rotrelaxcollnum=2.100, + ), + shortDesc=u"""""", +) + +entry( + index=45, + label="HCO", + molecule= + """ + multiplicity 2 + 1 C u1 p0 c0 {2,S} {3,D} + 2 H u0 p0 c0 {1,S} + 3 O u0 p2 c0 {1,D} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(498.000, 'K'), + sigma=(3.590, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=0.0, + ), + shortDesc=u"""""", +) + +entry( + index=46, + label="CH2O", + molecule= + """ + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 O u0 p2 c0 {1,D} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(498.000, 'K'), + sigma=(3.590, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=47, + label="CH2OH", + molecule= + """ + multiplicity 2 + 1 C u1 p0 c0 {2,S} {3,S} {4,S} + 2 O u0 p2 c0 {1,S} {5,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(417.000, 'K'), + sigma=(3.690, 'angstroms'), + dipoleMoment=(1.7, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=48, + label="CH3O", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 O u1 p2 c0 {1,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(417.000, 'K'), + sigma=(3.690, 'angstroms'), + dipoleMoment=(1.7, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=49, + label="CH3OH", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 O u0 p2 c0 {1,S} {6,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(481.800, 'K'), + sigma=(3.626, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=50, + label="C2", + molecule= + """ + multiplicity 3 + 1 C u1 p0 c0 {2,T} + 2 C u1 p0 c0 {1,T} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(97.530, 'K'), + sigma=(3.621, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(1.76, 'angstroms^3'), + rotrelaxcollnum=4.0, + ), + shortDesc=u"""""", +) + +entry( + index=51, + label="C2O", + molecule= + """ + multiplicity 3 + 1 C u0 p0 c0 {2,T} {3,S} + 2 C u1 p0 c0 {1,T} + 3 O u1 p2 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(232.400, 'K'), + sigma=(3.828, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=52, + label="C2H", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,T} {3,S} + 2 C u1 p0 c0 {1,T} + 3 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(209.000, 'K'), + sigma=(4.100, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.5, + ), + shortDesc=u"""""", +) + +entry( + index=53, + label="C2H2", + molecule= + """ + 1 C u0 p0 c0 {2,T} {3,S} + 2 C u0 p0 c0 {1,T} {4,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(209.000, 'K'), + sigma=(4.100, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.5, + ), + shortDesc=u"""""", +) + +entry( + index=54, + label="C2H3", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 C u1 p0 c0 {1,D} {5,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(209.000, 'K'), + sigma=(4.100, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=55, + label="C2H4", + molecule= + """ + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 C u0 p0 c0 {1,D} {5,S} {6,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(280.800, 'K'), + sigma=(3.971, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.5, + ), + shortDesc=u"""""", +) + +entry( + index=56, + label="C2H5", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u1 p0 c0 {1,S} {6,S} {7,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(252.300, 'K'), + sigma=(4.302, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.5, + ), + shortDesc=u"""""", +) + +entry( + index=57, + label="C2H6", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(252.300, 'K'), + sigma=(4.302, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.5, + ), + shortDesc=u"""""", +) + +entry( + index=58, + label="HCCO", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,T} {4,S} + 2 C u0 p0 c0 {1,T} {3,S} + 3 O u1 p2 c0 {2,S} + 4 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(150.000, 'K'), + sigma=(2.500, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=59, + label="HCCOH", + molecule= + """ + 1 C u0 p0 c0 {2,T} {3,S} + 2 C u0 p0 c0 {1,T} {4,S} + 3 O u0 p2 c0 {1,S} {5,S} + 4 H u0 p0 c0 {2,S} + 5 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=60, + label="CH2CO", + molecule= + """ + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 C u0 p0 c0 {1,D} {5,D} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 O u0 p2 c0 {2,D} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=61, + label="CH2CHO", + molecule= + """ + multiplicity 2 + 1 C u1 p0 c0 {2,S} {3,S} {4,S} + 2 C u0 p0 c0 {1,S} {5,D} {6,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 O u0 p2 c0 {2,D} + 6 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=62, + label="H", + molecule= + """ + multiplicity 2 + 1 H u1 p0 c0 + """, + transport=TransportData( + shapeIndex=0, + epsilon=(145.000, 'K'), + sigma=(2.050, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=0.0, + ), + shortDesc=u"""""", +) + +entry( + index=63, + label="H2", + molecule= + """ + 1 H u0 p0 c0 {2,S} + 2 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(38.000, 'K'), + sigma=(2.920, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.790, 'angstroms^3'), + rotrelaxcollnum=280.0, + ), + shortDesc=u"""""", +) + +entry( + index=64, + label="H2O", + molecule= + """ + 1 O u0 p2 c0 {2,S} {3,S} + 2 H u0 p0 c0 {1,S} + 3 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(572.400, 'K'), + sigma=(2.605, 'angstroms'), + dipoleMoment=(1.844, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=4.0, + ), + shortDesc=u"""""", +) + +entry( + index=65, + label="H2O2", + molecule= + """ + 1 O u0 p2 c0 {2,S} {3,S} + 2 O u0 p2 c0 {1,S} {4,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(107.400, 'K'), + sigma=(3.458, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=3.8, + ), + shortDesc=u"""""", +) + +entry( + index=66, + label="HO2", + molecule= + """ + multiplicity 2 + 1 O u0 p2 c0 {2,S} {3,S} + 2 O u1 p2 c0 {1,S} + 3 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(107.400, 'K'), + sigma=(3.458, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=67, + label="N2", + molecule= + """ + 1 N u0 p1 c0 {2,T} + 2 N u0 p1 c0 {1,T} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(97.530, 'K'), + sigma=(3.621, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(1.76, 'angstroms^3'), + rotrelaxcollnum=4.0, + ), + shortDesc=u"""""", +) + +entry( + index=68, + label="O", + molecule= + """ + multiplicity 3 + 1 O u2 p2 c0 + """, + transport=TransportData( + shapeIndex=0, + epsilon=(80.000, 'K'), + sigma=(2.750, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=0.0, + ), + shortDesc=u"""""", +) + +entry( + index=69, + label="O2", + molecule= + """ + multiplicity 3 + 1 O u1 p2 c0 {2,S} + 2 O u1 p2 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(107.400, 'K'), + sigma=(3.458, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(1.6, 'angstroms^3'), + rotrelaxcollnum=3.8, + ), + shortDesc=u"""""", +) + +entry( + index=70, + label="OH", + molecule= + """ + multiplicity 2 + 1 O u1 p2 c0 {2,S} + 2 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(80.000, 'K'), + sigma=(2.750, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=0.0, + ), + shortDesc=u"""""", +) + +entry( + index=71, + label="HE", + molecule= + """ + 1 He u0 p1 c0 + """, + transport=TransportData( + shapeIndex=0, + epsilon=(10.200, 'K'), + sigma=(2.576, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=0.0, + ), + shortDesc=u"""""", +) + +entry( + index=72, + label="HONO", + molecule= + """ + 1 N u0 p1 c0 {2,S} {3,D} + 2 O u0 p2 c0 {1,S} {4,S} + 3 O u0 p2 c0 {1,D} + 4 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(350.000, 'K'), + sigma=(3.950, 'angstroms'), + dipoleMoment=(1.639, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=73, + label="NO", + molecule= + """ + multiplicity 2 + 1 N u1 p1 c0 {2,D} + 2 O u0 p2 c0 {1,D} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(139.320, 'K'), + sigma=(3.339, 'angstroms'), + dipoleMoment=(0.2, 'De'), + polarizability=(1.76, 'angstroms^3'), + rotrelaxcollnum=4.0, + ), + shortDesc=u"""""", +) + +entry( + index=74, + label="HNO", + molecule= + """ + 1 N u0 p1 c0 {2,D} {3,S} + 2 O u0 p2 c0 {1,D} + 3 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(170.000, 'K'), + sigma=(3.430, 'angstroms'), + dipoleMoment=(1.62, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=75, + label="NO2", + molecule= + """ + multiplicity 2 + 1 N u0 p1 c0 {2,D} {3,S} + 2 O u0 p2 c0 {1,D} + 3 O u1 p2 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(333.590, 'K'), + sigma=(3.852, 'angstroms'), + dipoleMoment=(0.4, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=76, + label="CH3CH2OH", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} + 3 O u0 p2 c0 {1,S} {9,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + 9 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(362.600, 'K'), + sigma=(4.530, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.5, + ), + shortDesc=u"""""", +) + +entry( + index=77, + label="CH3CH2O", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} + 2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} + 3 O u1 p2 c0 {2,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(362.600, 'K'), + sigma=(4.530, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.5, + ), + shortDesc=u"""""", +) + +entry( + index=78, + label="CH3CO", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u1 p0 c0 {1,S} {6,D} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 O u0 p2 c0 {2,D} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=79, + label="CH3CHO", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {6,D} {7,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 O u0 p2 c0 {2,D} + 7 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=80, + label="OCHCHO", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,D} {5,S} + 2 C u0 p0 c0 {1,S} {4,D} {6,S} + 3 O u0 p2 c0 {1,D} + 4 O u0 p2 c0 {2,D} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(440.200, 'K'), + sigma=(4.010, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=81, + label="NO3", + molecule= + """ + multiplicity 2 + 1 N u0 p0 c+1 {2,D} {3,S} {4,S} + 2 O u0 p2 c0 {1,D} + 3 O u0 p3 c-1 {1,S} + 4 O u1 p2 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(400.000, 'K'), + sigma=(4.200, 'angstroms'), + dipoleMoment=(0.2, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=82, + label="N2O", + molecule= + """ + 1 N u0 p0 c+1 {2,D} {3,D} + 2 N u0 p2 c-1 {1,D} + 3 O u0 p2 c0 {1,D} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(232.400, 'K'), + sigma=(3.828, 'angstroms'), + dipoleMoment=(0.2, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=83, + label="H2NO", + molecule= + """ + multiplicity 2 + 1 N u1 p0 c+1 {2,S} {3,S} {4,S} + 2 O u0 p3 c-1 {1,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(116.700, 'K'), + sigma=(3.492, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=84, + label="HNOH", + molecule= + """ + multiplicity 2 + 1 N u1 p1 c0 {2,S} {3,S} + 2 O u0 p2 c0 {1,S} {4,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(116.700, 'K'), + sigma=(3.492, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=85, + label="CH2CN", + molecule= + """ + multiplicity 2 + 1 C u1 p0 c0 {2,S} {3,S} {4,S} + 2 C u0 p0 c0 {1,S} {5,T} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 N u0 p1 c0 {2,T} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(422.220, 'K'), + sigma=(5.329, 'angstroms'), + dipoleMoment=(3.5, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=86, + label="CH3CN", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {6,T} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 N u0 p1 c0 {2,T} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(422.220, 'K'), + sigma=(5.329, 'angstroms'), + dipoleMoment=(3.5, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=87, + label="NCN", + molecule= + """ + multiplicity 3 + 1 C u0 p0 c0 {2,D} {3,D} + 2 N u1 p1 c0 {1,D} + 3 N u1 p1 c0 {1,D} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(422.220, 'K'), + sigma=(5.329, 'angstroms'), + dipoleMoment=(2.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=88, + label="HNCN", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,T} + 2 N u1 p1 c0 {1,S} {4,S} + 3 N u0 p1 c0 {1,T} + 4 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(422.220, 'K'), + sigma=(5.329, 'angstroms'), + dipoleMoment=(2.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=89, + label="HNCNH", + molecule= + """ + 1 C u0 p0 c0 {2,D} {3,D} + 2 N u0 p1 c0 {1,D} {4,S} + 3 N u0 p1 c0 {1,D} {5,S} + 4 H u0 p0 c0 {2,S} + 5 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(422.220, 'K'), + sigma=(5.329, 'angstroms'), + dipoleMoment=(2.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=90, + label="CN", + molecule= + """ + multiplicity 2 + 1 C u1 p0 c0 {2,T} + 2 N u0 p1 c0 {1,T} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(75.000, 'K'), + sigma=(3.856, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=91, + label="H2CN", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 N u1 p1 c0 {1,D} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(569.000, 'K'), + sigma=(3.630, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=92, + label="HCN", + molecule= + """ + 1 C u0 p0 c0 {2,T} {3,S} + 2 N u0 p1 c0 {1,T} + 3 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(569.000, 'K'), + sigma=(3.630, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=93, + label="HCNO", + molecule= + """ + 1 N u0 p0 c+1 {2,T} {3,S} + 2 C u0 p0 c0 {1,T} {4,S} + 3 O u0 p3 c-1 {1,S} + 4 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(232.400, 'K'), + sigma=(3.828, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=94, + label="HOCN", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,T} + 2 O u0 p2 c0 {1,S} {4,S} + 3 N u0 p1 c0 {1,T} + 4 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(232.400, 'K'), + sigma=(3.828, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=95, + label="HNCO", + molecule= + """ + 1 N u0 p1 c0 {2,D} {4,S} + 2 C u0 p0 c0 {1,D} {3,D} + 3 O u0 p2 c0 {2,D} + 4 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(232.400, 'K'), + sigma=(3.828, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=96, + label="HNNO", + molecule= + """ + multiplicity 2 + 1 O u0 p2 c0 {2,D} + 2 N u0 p1 c0 {1,D} {3,S} + 3 N u1 p1 c0 {2,S} {4,S} + 4 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(232.400, 'K'), + sigma=(3.828, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=97, + label="N", + molecule= + """ + multiplicity 4 + 1 N u3 p1 c0 + """, + transport=TransportData( + shapeIndex=0, + epsilon=(71.400, 'K'), + sigma=(3.298, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=0.0, + ), + shortDesc=u"""""", +) + +entry( + index=98, + label="N2H2", + molecule= + """ + 1 N u0 p1 c0 {2,D} {3,S} + 2 N u0 p1 c0 {1,D} {4,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(71.400, 'K'), + sigma=(3.798, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=99, + label="N2H3", + molecule= + """ + multiplicity 2 + 1 N u0 p1 c0 {2,S} {3,S} {4,S} + 2 N u1 p1 c0 {1,S} {5,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(200.000, 'K'), + sigma=(3.900, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=100, + label="N2H4", + molecule= + """ + 1 N u0 p1 c0 {2,S} {3,S} {4,S} + 2 N u0 p1 c0 {1,S} {5,S} {6,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(205.000, 'K'), + sigma=(4.230, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(4.26, 'angstroms^3'), + rotrelaxcollnum=1.5, + ), + shortDesc=u"""""", +) + +entry( + index=101, + label="NCO", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,D} {3,D} + 2 N u1 p1 c0 {1,D} + 3 O u0 p2 c0 {1,D} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(232.400, 'K'), + sigma=(3.828, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=102, + label="NH", + molecule= + """ + multiplicity 3 + 1 N u2 p1 c0 {2,S} + 2 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(80.000, 'K'), + sigma=(2.650, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=4.0, + ), + shortDesc=u"""""", +) + +entry( + index=103, + label="NH2", + molecule= + """ + multiplicity 2 + 1 N u1 p1 c0 {2,S} {3,S} + 2 H u0 p0 c0 {1,S} + 3 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(80.000, 'K'), + sigma=(2.650, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(2.26, 'angstroms^3'), + rotrelaxcollnum=4.0, + ), + shortDesc=u"""""", +) + +entry( + index=104, + label="NH3", + molecule= + """ + 1 N u0 p1 c0 {2,S} {3,S} {4,S} + 2 H u0 p0 c0 {1,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(481.000, 'K'), + sigma=(2.920, 'angstroms'), + dipoleMoment=(1.47, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=10.0, + ), + shortDesc=u"""""", +) + +entry( + index=105, + label="NNH", + molecule= + """ + multiplicity 2 + 1 N u0 p1 c0 {2,D} {3,S} + 2 N u1 p1 c0 {1,D} + 3 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(71.400, 'K'), + sigma=(3.798, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=106, + label="NCNO", + molecule= + """ + 1 N u0 p1 c0 {2,S} {3,D} + 2 C u0 p0 c0 {1,S} {4,T} + 3 O u0 p2 c0 {1,D} + 4 N u0 p1 c0 {2,T} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(232.400, 'K'), + sigma=(3.828, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=107, + label="NCCN", + molecule= + """ + multiplicity 3 + 1 C u0 p0 c0 {2,S} {3,T} + 2 C u1 p0 c0 {1,S} {4,D} + 3 N u0 p1 c0 {1,T} + 4 N u1 p1 c0 {2,D} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(374.000, 'K'), + sigma=(4.361, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=108, + label="O3", + molecule= + """ + 1 O u0 p3 c-1 {2,S} + 2 O u0 p1 c+1 {1,S} {3,D} + 3 O u0 p2 c0 {2,D} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(180.000, 'K'), + sigma=(4.100, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=109, + label="Cl", + molecule= + """ + multiplicity 2 + 1 Cl u1 p3 c0 + """, + transport=TransportData( + shapeIndex=0, + epsilon=(130.800, 'K'), + sigma=(3.613, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=110, + label="HCl", + molecule= + """ + 1 H u0 p0 c0 {2,S} + 2 Cl u0 p3 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(344.700, 'K'), + sigma=(3.339, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +# entry( +# index = 111, +# label = "F", +# molecule = +# """ +# multiplicity 2 +# 1 F u1 p3 c0 +# """, +# transport = TransportData( +# shapeIndex = 0, +# epsilon = (80.000,'K'), +# sigma = (2.750,'angstroms'), +# dipoleMoment = (0.0,'De'), +# polarizability = (0.0,'angstroms^3'), +# rotrelaxcollnum = 0.0, +# ), +# shortDesc = u"""""", +# ) + +# entry( +# index = 112, +# label = "HF", +# molecule = +# """ +# 1 H u0 p0 c0 {2,S} +# 2 F u0 p3 c0 {1,S} +# """, +# transport = TransportData( +# shapeIndex = 1, +# epsilon = (330.000,'K'), +# sigma = (3.148,'angstroms'), +# dipoleMoment = (1.92,'De'), +# polarizability = (2.46,'angstroms^3'), +# rotrelaxcollnum = 1.0, +# ), +# shortDesc = u"""""", +# ) + +# entry( +# index = 113, +# label = "F2", +# molecule = +# """ +# 1 F u0 p3 c0 {2,S} +# 2 F u0 p3 c0 {1,S} +# """, +# transport = TransportData( +# shapeIndex = 0, +# epsilon = (80.000,'K'), +# sigma = (2.750,'angstroms'), +# dipoleMoment = (0.0,'De'), +# polarizability = (0.0,'angstroms^3'), +# rotrelaxcollnum = 0.0, +# ), +# shortDesc = u"""""", +# ) + +entry( + index=114, + label="H2S", + molecule= + """ + 1 S u0 p2 c0 {2,S} {3,S} + 2 H u0 p0 c0 {1,S} + 3 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(301.000, 'K'), + sigma=(3.600, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=115, + label="HSO2", + molecule= + """ + multiplicity 2 + 1 O u0 p2 c0 {2,D} + 2 S u1 p0 c0 {1,D} {3,S} {4,D} + 3 H u0 p0 c0 {2,S} + 4 O u0 p2 c0 {2,D} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(252.000, 'K'), + sigma=(4.290, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=116, + label="S", + molecule= + """ + multiplicity 3 + 1 S u2 p2 c0 + """, + transport=TransportData( + shapeIndex=0, + epsilon=(847.000, 'K'), + sigma=(3.839, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=0.0, + ), + shortDesc=u"""""", +) + +entry( + index=117, + label="S2", + molecule= + """ + multiplicity 3 + 1 S u1 p2 c0 {2,S} + 2 S u1 p2 c0 {1,S} + """, + transport=TransportData( + shapeIndex=0, + epsilon=(847.000, 'K'), + sigma=(3.900, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=118, + label="SH", + molecule= + """ + multiplicity 2 + 1 S u1 p2 c0 {2,S} + 2 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(847.000, 'K'), + sigma=(3.900, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=119, + label="SO", + molecule= + """ + multiplicity 3 + 1 S u1 p2 c0 {2,S} + 2 O u1 p2 c0 {1,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(301.000, 'K'), + sigma=(3.993, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=120, + label="SO2", + molecule= + """ + 1 O u0 p2 c0 {2,D} + 2 S u0 p1 c0 {1,D} {3,D} + 3 O u0 p2 c0 {2,D} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(252.000, 'K'), + sigma=(4.290, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=121, + label="SO3", + molecule= + """ + 1 O u0 p2 c0 {2,D} + 2 S u0 p0 c0 {1,D} {3,D} {4,D} + 3 O u0 p2 c0 {2,D} + 4 O u0 p2 c0 {2,D} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(378.400, 'K'), + sigma=(4.175, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=122, + label="CH2NO", + molecule= + """ + multiplicity 2 + 1 C u1 p0 c0 {2,S} {3,S} {4,S} + 2 N u0 p1 c0 {1,S} {5,D} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 O u0 p2 c0 {2,D} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(232.400, 'K'), + sigma=(3.828, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=123, + label="C2H5NO", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} + 3 N u0 p1 c0 {1,S} {9,D} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + 9 O u0 p2 c0 {3,D} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(252.000, 'K'), + sigma=(4.760, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=124, + label="CH3CHNO", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} + 2 C u0 p0 c0 {1,S} {3,D} {7,S} + 3 N u0 p1 c0 {2,D} {8,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {2,S} + 8 O u1 p2 c0 {3,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(252.000, 'K'), + sigma=(4.760, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=125, + label="CHCHNO", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 C u1 p0 c0 {1,D} {5,S} + 3 N u0 p1 c0 {1,S} {6,D} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + 6 O u0 p2 c0 {3,D} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(357.000, 'K'), + sigma=(5.180, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=126, + label="CH2CHNO", + molecule= + """ + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 C u0 p0 c0 {1,D} {5,S} {6,S} + 3 N u0 p1 c0 {1,S} {7,D} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {2,S} + 7 O u0 p2 c0 {3,D} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(357.000, 'K'), + sigma=(5.176, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=127, + label="CH3NO2", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 N u0 p0 c+1 {1,S} {6,D} {7,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 O u0 p2 c0 {2,D} + 7 O u0 p3 c-1 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(232.400, 'K'), + sigma=(3.828, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=128, + label="CH3ONO", + molecule= + """ + 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} + 2 O u0 p2 c0 {1,S} {3,S} + 3 N u0 p1 c0 {2,S} {7,D} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 O u0 p2 c0 {3,D} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(232.400, 'K'), + sigma=(3.828, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=129, + label="CH2NO2", + molecule= + """ + multiplicity 2 + 1 N u0 p0 c+1 {2,S} {3,D} {6,S} + 2 C u1 p0 c0 {1,S} {4,S} {5,S} + 3 O u0 p2 c0 {1,D} + 4 H u0 p0 c0 {2,S} + 5 H u0 p0 c0 {2,S} + 6 O u0 p3 c-1 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(232.400, 'K'), + sigma=(3.828, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=130, + label="C2H5NO2", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} + 3 N u0 p0 c+1 {1,S} {9,D} {10,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + 9 O u0 p2 c0 {3,D} + 10 O u0 p3 c-1 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(503.072, 'K'), + sigma=(5.340, 'angstroms'), + dipoleMoment=(1.67, 'De'), + polarizability=(8.88, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=131, + label="CH2CH2NO2", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 N u0 p0 c+1 {1,S} {6,D} {7,S} + 3 C u1 p0 c0 {1,S} {8,S} {9,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 O u0 p2 c0 {2,D} + 7 O u0 p3 c-1 {2,S} + 8 H u0 p0 c0 {3,S} + 9 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(503.072, 'K'), + sigma=(5.340, 'angstroms'), + dipoleMoment=(1.67, 'De'), + polarizability=(8.88, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=132, + label="CH3CHNO2", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} + 2 C u1 p0 c0 {1,S} {3,S} {7,S} + 3 N u0 p0 c+1 {2,S} {8,D} {9,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {2,S} + 8 O u0 p2 c0 {3,D} + 9 O u0 p3 c-1 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(503.072, 'K'), + sigma=(5.340, 'angstroms'), + dipoleMoment=(1.67, 'De'), + polarizability=(8.88, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=133, + label="CH3ONO2", + molecule= + """ + 1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} + 2 N u0 p0 c+1 {3,S} {7,D} {8,S} + 3 O u0 p2 c0 {1,S} {2,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 O u0 p2 c0 {2,D} + 8 O u0 p3 c-1 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(459.500, 'K'), + sigma=(5.036, 'angstroms'), + dipoleMoment=(1.7, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=134, + label="CH3CH2ONO", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} + 2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} + 3 O u0 p2 c0 {1,S} {4,S} + 4 N u0 p1 c0 {3,S} {10,D} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + 9 H u0 p0 c0 {2,S} + 10 O u0 p2 c0 {4,D} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(503.072, 'K'), + sigma=(5.340, 'angstroms'), + dipoleMoment=(1.67, 'De'), + polarizability=(8.8, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=135, + label="CH3CH2ONO2", + molecule= + """ + 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} + 2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} + 3 N u0 p0 c+1 {4,S} {10,D} {11,S} + 4 O u0 p2 c0 {1,S} {3,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + 9 H u0 p0 c0 {2,S} + 10 O u0 p2 c0 {3,D} + 11 O u0 p3 c-1 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(496.000, 'K'), + sigma=(5.200, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=136, + label="HNC", + molecule= + """ + 1 N u0 p0 c+1 {2,S} {3,T} + 2 H u0 p0 c0 {1,S} + 3 C u0 p1 c-1 {1,T} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(569.000, 'K'), + sigma=(3.630, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=137, + label="CH3CH2NH2", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} + 3 N u0 p1 c0 {1,S} {9,S} {10,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + 9 H u0 p0 c0 {3,S} + 10 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=138, + label="CH3NHCH3", + molecule= + """ + 1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} + 2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} + 3 N u0 p1 c0 {1,S} {2,S} {10,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + 9 H u0 p0 c0 {2,S} + 10 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=139, + label="CH2CH2NH2", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u1 p0 c0 {1,S} {6,S} {7,S} + 3 N u0 p1 c0 {1,S} {8,S} {9,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {3,S} + 9 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=140, + label="CH3NCH3", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} + 2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} + 3 N u1 p1 c0 {1,S} {2,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + 9 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=141, + label="CH3NHCH2", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} + 2 N u0 p1 c0 {1,S} {3,S} {7,S} + 3 C u1 p0 c0 {2,S} {8,S} {9,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {3,S} + 9 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=142, + label="CH3CHNH2", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} + 2 C u1 p0 c0 {1,S} {3,S} {7,S} + 3 N u0 p1 c0 {2,S} {8,S} {9,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {3,S} + 9 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=143, + label="CH3CH2NH", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} + 3 N u1 p1 c0 {1,S} {9,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + 9 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +entry( + index=144, + label="CH2CHNH2", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,D} {4,S} + 2 N u0 p1 c0 {1,S} {5,S} {6,S} + 3 C u0 p0 c0 {1,D} {7,S} {8,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {3,S} + 8 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(303.400, 'K'), + sigma=(4.810, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=145, + label="CH3CHNH", + molecule= + """ + 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} + 2 C u0 p0 c0 {1,S} {3,D} {7,S} + 3 N u0 p1 c0 {2,D} {8,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(303.400, 'K'), + sigma=(4.810, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=146, + label="CH3NCH2", + molecule= + """ + 1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} + 2 C u0 p0 c0 {3,D} {7,S} {8,S} + 3 N u0 p1 c0 {1,S} {2,D} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(303.400, 'K'), + sigma=(4.810, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=147, + label="CH2CHNH", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,D} {4,S} + 2 C u1 p0 c0 {1,S} {5,S} {6,S} + 3 N u0 p1 c0 {1,D} {7,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(307.800, 'K'), + sigma=(4.140, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=148, + label="CHCHNH2", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,D} {4,S} + 2 N u0 p1 c0 {1,S} {5,S} {6,S} + 3 C u1 p0 c0 {1,D} {7,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(307.800, 'K'), + sigma=(4.140, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=149, + label="CH2NCH2", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {3,D} {6,S} {7,S} + 2 C u1 p0 c0 {3,S} {4,S} {5,S} + 3 N u0 p1 c0 {1,D} {2,S} + 4 H u0 p0 c0 {2,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(307.800, 'K'), + sigma=(4.140, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=150, + label="CH3CHN", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {6,D} {7,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 N u1 p1 c0 {2,D} + 7 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(307.800, 'K'), + sigma=(4.140, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=151, + label="CH3NCH", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} + 2 N u0 p1 c0 {1,S} {3,D} + 3 C u1 p0 c0 {2,D} {7,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(307.800, 'K'), + sigma=(4.140, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=152, + label="CH3CNH", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} + 2 C u1 p0 c0 {1,S} {3,D} + 3 N u0 p1 c0 {2,D} {7,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(307.800, 'K'), + sigma=(4.140, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=153, + label="CH2CNH2", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {3,D} {4,S} {5,S} + 2 N u0 p1 c0 {3,S} {6,S} {7,S} + 3 C u1 p0 c0 {1,D} {2,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(307.800, 'K'), + sigma=(4.140, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=154, + label="CH2CNH", + molecule= + """ + 1 C u0 p0 c0 {2,D} {4,S} {5,S} + 2 C u0 p0 c0 {1,D} {3,D} + 3 N u0 p1 c0 {2,D} {6,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(260.000, 'K'), + sigma=(4.850, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=155, + label="CH2CHN", + molecule= + """ + multiplicity 3 + 1 C u0 p0 c0 {2,S} {3,D} {6,S} + 2 C u1 p0 c0 {1,S} {4,S} {5,S} + 3 N u1 p1 c0 {1,D} + 4 H u0 p0 c0 {2,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(260.000, 'K'), + sigma=(4.850, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=156, + label="CH2CHN(S)", + molecule= + """ + 1 C u0 p0 c0 {2,D} {4,S} {5,S} + 2 C u0 p0 c0 {1,D} {3,S} {6,S} + 3 N u0 p2 c0 {2,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(260.000, 'K'), + sigma=(4.850, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=157, + label="c-C2H3N", + molecule= + """ + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {3,D} {6,S} + 3 N u0 p1 c0 {1,S} {2,D} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(260.000, 'K'), + sigma=(4.850, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=158, + label="CHCNH2", + molecule= + """ + 1 N u0 p1 c0 {2,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {3,T} + 3 C u0 p0 c0 {2,T} {6,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(260.000, 'K'), + sigma=(4.850, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=159, + label="CHCNH", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,T} {3,S} + 2 C u0 p0 c0 {1,T} {5,S} + 3 N u1 p1 c0 {1,S} {4,S} + 4 H u0 p0 c0 {3,S} + 5 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=1, + epsilon=(252.000, 'K'), + sigma=(4.760, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=160, + label="H2NCHO", + molecule= + """ + 1 N u0 p1 c0 {2,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {3,D} {6,S} + 3 O u0 p2 c0 {2,D} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(307.800, 'K'), + sigma=(4.140, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=161, + label="H2NCO", + molecule= + """ + multiplicity 2 + 1 N u0 p1 c0 {2,S} {3,S} {4,S} + 2 C u1 p0 c0 {1,S} {5,D} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 O u0 p2 c0 {2,D} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(307.800, 'K'), + sigma=(4.140, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=162, + label="CH3NC", + molecule= + """ + multiplicity 3 + 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} + 2 N u0 p1 c0 {1,S} {3,D} + 3 C u2 p0 c0 {2,D} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(422.220, 'K'), + sigma=(5.329, 'angstroms'), + dipoleMoment=(3.5, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=163, + label="CH3C(O)OO", + molecule= + """ + multiplicity 2 + 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} + 2 C u0 p0 c0 {1,S} {3,S} {7,D} + 3 O u0 p2 c0 {2,S} {8,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 O u0 p2 c0 {2,D} + 8 O u1 p2 c0 {3,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(435.500, 'K'), + sigma=(4.860, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=1.0, + ), + shortDesc=u"""""", +) + +entry( + index=164, + label="CHCHO", + molecule= + """ + multiplicity 3 + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 C u1 p0 c0 {1,D} {5,S} + 3 O u1 p2 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + """, + transport=TransportData( + shapeIndex=2, + epsilon=(436.000, 'K'), + sigma=(3.970, 'angstroms'), + dipoleMoment=(0.0, 'De'), + polarizability=(0.0, 'angstroms^3'), + rotrelaxcollnum=2.0, + ), + shortDesc=u"""""", +) + +""" +Comments weee not parsed correctly, and can be found in the original paper's Supplementary Information's transport file. +Note that additional species which weren't added to this library were also given in the transport file this library was +imported from. These species were not added here since they were not described by the respective kinetics/thermo files. +""" From f5062c2cd68fad68de68f77df4edd840c6dba9f2 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 12 Mar 2018 12:48:16 -0400 Subject: [PATCH 28/37] Refactored primary nitroge/sulfur libraries Since they describe a wider range of chemistry than only SOx and NOx, and to avoid confusion with the NOx2018 library just added --- .../training/reactions.py | 9 ++- .../H_Abstraction/training/reactions.py | 60 +++++++++---------- .../training/reactions.py | 4 +- .../R_Recombination/training/reactions.py | 16 ++--- .../LowT/dictionary.txt | 0 .../LowT/reactions.py | 8 +-- .../dictionary.txt | 0 .../reactions.py | 8 +-- .../dictionary.txt | 0 .../reactions.py | 13 ++-- 10 files changed, 58 insertions(+), 60 deletions(-) rename input/kinetics/libraries/{NOx => primaryNitrogenLibrary}/LowT/dictionary.txt (100%) rename input/kinetics/libraries/{NOx => primaryNitrogenLibrary}/LowT/reactions.py (95%) rename input/kinetics/libraries/{NOx => primaryNitrogenLibrary}/dictionary.txt (100%) rename input/kinetics/libraries/{NOx => primaryNitrogenLibrary}/reactions.py (99%) rename input/kinetics/libraries/{SOx => primarySulfurLibrary}/dictionary.txt (100%) rename input/kinetics/libraries/{SOx => primarySulfurLibrary}/reactions.py (99%) diff --git a/input/kinetics/families/Birad_R_Recombination/training/reactions.py b/input/kinetics/families/Birad_R_Recombination/training/reactions.py index d7ee029b7c..627c96e23e 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/reactions.py +++ b/input/kinetics/families/Birad_R_Recombination/training/reactions.py @@ -14,10 +14,9 @@ degeneracy = 1, kinetics = Arrhenius(A=(1.42e+16, 'cm^3/(mol*s)'), n=-0.75, Ea=(1226, 'cal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -Part of the "NOx" subset T range: 500-3000 K calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory D. Chakraborty, C.C. Hsu, M.C. Lin, J. Chem. Phys., 1998, 109, 8887, doi: 10.1063/1.477560 @@ -32,7 +31,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.24, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (800, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + shortDesc = u"""Training reaction from kinetics library: N-S_interactions""", longDesc = u""" A. Goumri, D.D. Shao, P. Marshall, J. Chem. Phys., 2004, 121, 9999, doi: 10.1063/1.1806419 @@ -54,7 +53,7 @@ # degeneracy = 1, # kinetics = Arrhenius(A=(2.01e+19, 's^-1'), n=-1.07, Ea=(28377, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (2000, 'K')), # rank = 2, -# shortDesc = u"""Training reaction from kinetics library: SOx""", +# shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", # longDesc = #u""" #T range: 200-2000 K @@ -71,7 +70,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(3.98e+14, 's^-1'), n=0, Ea=(71700, 'cal/mol'), T0=(1, 'K'), Tmin = (1350, 'K'), Tmax = (2100, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: SOx""", + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" T range: 1350-2100 K diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 1a02bcf890..f0d828a6ba 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -2172,7 +2172,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(1.48e+22, 'cm^3/(mol*s)'), n=-3.37, Ea=(5429, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" k8 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 @@ -2187,7 +2187,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(1.61e+08, 'cm^3/(mol*s)'), n=1.25, Ea=(24443, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" k13 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 @@ -2202,7 +2202,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(1.60e+14, 'cm^3/(mol*s)'), n=0, Ea=(25138, 'cal/mol'), T0=(1, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805 @@ -2215,7 +2215,7 @@ degeneracy = 4, kinetics = Arrhenius(A=(6.44e+01, 'cm^3/(mol*s)'), n=3.16, Ea=(30488, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" P. Raghunath, Y.H. Lin, M.C. Lin, Computational and Theoretical Chemistry, 2014, 1046, 73-80, doi: 10.1016/j.comptc.2014.07.011 @@ -2230,7 +2230,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(1.04e+05, 'cm^3/(mol*s)'), n=2.48, Ea=(-1886, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" k7 in: S. Xu, M.C. Lin, J. Phys. Chem. A, 2007, 111, 6730-6740, doi: 10.1021/jp069038+ @@ -2244,7 +2244,7 @@ degeneracy = 3, kinetics = Arrhenius(A=(1.04e+07, 'cm^3/(mol*s)'), n=1.73, Ea=(56544, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" A.M. Mebel, E.W.G. Diau, M.C. Lin, K.Morokuma, J. Phys. Chem., 1996, 100, 7517-7525, doi: 10.1021/jp953644f @@ -2259,7 +2259,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(3.23e+05, 'cm^3/(mol*s)'), n=2.23, Ea=(7168, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 @@ -2274,7 +2274,7 @@ degeneracy = 4, kinetics = Arrhenius(A=(1.36e+04, 'cm^3/(mol*s)'), n=2.87, Ea=(10691, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 @@ -2289,7 +2289,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(2.62e+13, 'cm^3/(mol*s)'), n=0, Ea=(16846, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 @@ -2306,7 +2306,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(3.5e+07, 'cm^3/(mol*s)'), n=1.94, Ea=(904, 'cal/mol'), T0=(1, 'K'), Tmin = (190, 'K'), Tmax = (2237, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: SOx""", + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" J. Peng, X. Hu, P. Marshall, J. Phys. Chem. A, 1999, 103, 5307-5311, doi: 10.1021/jp984242l @@ -2321,7 +2321,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(3.7e+06, 'cm^3/(mol*s)'), n=2.297, Ea=(9010, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOx""", + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2008, 112, 3239-3247, doi: 10.1021/jp710488d @@ -2335,7 +2335,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(1.58e+14, 'cm^3/(mol*s)'), n=0, Ea=(19700, 'cal/mol'), T0=(1, 'K'), Tmin = (2740, 'K'), Tmax = (3570, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: SOx""", + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" Shock Tube @@ -2349,7 +2349,7 @@ degeneracy = 4, kinetics = Arrhenius(A=(2.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(19910, 'cal/mol'), T0=(1, 'K'), Tmin = (830, 'K'), Tmax = (2500, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: SOx""", + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i @@ -2364,7 +2364,7 @@ degeneracy = 6, kinetics = Arrhenius(A=(1.23e+14, 'cm^3/(mol*s)'), n=0, Ea=(14750, 'cal/mol'), T0=(1, 'K'), Tmin = (830, 'K'), Tmax = (2500, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: SOx""", + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i @@ -2379,7 +2379,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(4.17e+06, 'cm^3/(mol*s)'), n=2.200, Ea=(-600, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: SOx""", + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 @@ -2393,7 +2393,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(9.56e+00, 'cm^3/(mol*s)'), n=3.370, Ea=(-1672, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: SOx""", + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 @@ -2407,7 +2407,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(9.56e+00, 'cm^3/(mol*s)'), n=3.370, Ea=(-1672, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: SOx""", + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 @@ -2421,7 +2421,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(6.40e+03, 'cm^3/(mol*s)'), n=2.980, Ea=(-1480, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: SOx""", + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 @@ -2435,7 +2435,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(6.40e+03, 'cm^3/(mol*s)'), n=2.980, Ea=(-1480, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: SOx""", + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 @@ -2449,7 +2449,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=1.55, Ea=(6614, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3500, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60-66, doi: 10.1021/jp962286t @@ -2463,7 +2463,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(4.46e+11, 'cm^3/(mol*s)'), n=0.720, Ea=(655, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" M.R. Soto, M. Page, J. Chem. Phys., 1992, 97, 7287, doi: 10.1063/1.463501 @@ -2477,7 +2477,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(5.56e+08, 'cm^3/(mol*s)'), n=1.53, Ea=(16400, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" J.W. Boughton, S. Kristyan, M.C. Lin, Chemical Physics, 1997, 214(2-3), 219-227, doi: 10.1016/S0301-0104(96)00313-8 @@ -2491,7 +2491,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(5.83e-01, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2004, 36(4), 205-215, doi: 10.1002/kin.10178 @@ -2505,7 +2505,7 @@ degeneracy = 4, kinetics = Arrhenius(A=(1.42e-7, 'cm^3/(mol*s)'), n=5.64, Ea=(9221, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2003, 35(5), 184-190, doi: 10.1002/kin.10115 @@ -2520,7 +2520,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(8.73e+00, 'cm^3/(mol*s)'), n=3.50, Ea=(-1667, 'cal/mol'), T0=(1, 'K'), Tmin = (750, 'K'), Tmax = (1500, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" W.S. Xia, M.C. Lin, J. Chem. Phys., 2001, 114, 4522-4532, doi: 10.1063/1.1337061 @@ -2534,7 +2534,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(2.0e+08, 'cm^3/(mol*s)'), n=1.47, Ea=(7550, 'cal/mol'), T0=(1, 'K'), Tmin = (500, 'K'), Tmax = (2500, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 @@ -2548,7 +2548,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(3.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(24600, 'cal/mol'), T0=(1, 'K'), Tmin = (500, 'K'), Tmax = (2500, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 @@ -2562,7 +2562,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(3.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(24600, 'cal/mol'), T0=(1, 'K'), Tmin = (298, 'K'), Tmax = (2840, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 @@ -2576,7 +2576,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(1.39e+08, 'cm^3/(mol*s)'), n=1.729, Ea=(986, 'cal/mol'), T0=(1, 'K'), Tmin = (250, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOx""", + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a @@ -2591,7 +2591,7 @@ degeneracy = 3, kinetics = Arrhenius(A=(4.16e+03, 'cm^3/(mol*s)'), n=2.925, Ea=(4747, 'cal/mol'), T0=(1, 'K'), Tmin = (250, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOx""", + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index c1fbdc80fb..00c14be47d 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -2956,7 +2956,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(2.37e+08, 'cm^3/(mol*s)'), n=1.63, Ea=(7339, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (1700, 'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: SOx""", + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" M.A. Blitz, K.J. Hughes, M.J. Pilling, S.H. Robertson, J. Phys. Chem. A, 2006, 110(9), 2996–3009, doi: 10.1021/jp054722u @@ -2976,7 +2976,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(7.6e+15, 'cm^3/(mol*s)'), n=-0.64, Ea=(15333, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (25000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" P.J.S.B. Caridade, S.P.J. Rodrigues, F. Sousa, A.J.C. Varandas, J. Phys. Chem. A ,2005, 109, 2356-2363, doi: 10.1021/jp045102g diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index ffbc27b6d5..8fe046f47b 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -203,7 +203,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(5.88e+24, 's^-1'), n=-2.35, Ea=(62398, 'cal/mol'), T0=(1, 'K'), Tmin = (500, 'K'), Tmax = (3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" R.S. Zhu, P. Raghunath, M.C. Lin, J. Phys. Chem. A, 2013, 117, 7308-7313, doi: 10.1021/jp401148q @@ -277,7 +277,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(7.90e+22, 's^-1'), n=-2.18, Ea=(41930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" R.S. Zhu, P. Raghunath, M.C. Lin, J. Phys. Chem. A, 2013, 117, 7308-7313, doi: 10.1021/jp401148q @@ -294,7 +294,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(1.010e+09, 'cm^3/(mol*s)'), n=0, Ea=(-34691, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" See Table 1 on p. 2397 in L.V Moskaleva, M.C. Lin, Proceedings of the Combustion Institute, 2000, 28(2), 2393-2401, doi: 10.1016/S0082-0784(00)80652-9 @@ -308,7 +308,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(4.41e+18, 's^-1'), n=-1.07, Ea=(7750, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), rank = 2, - shortDesc = u"""Training reaction from kinetics library: SOx""", + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103(51), 11328–11335 doi: 10.1021/jp9924070 @@ -329,7 +329,7 @@ degeneracy = 2, kinetics = Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=-0.24, Ea=(-200, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" R.S. Zhu, M.C. Lin, J. Chem. Phys., 2003, 119, 10667, doi: 10.1063/1.1619373 @@ -366,7 +366,7 @@ degeneracy = 1, rank = 2, kinetics = Arrhenius(A=(1.57e+21, 's^-1'), n=-1.04, Ea=(66565, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 @@ -389,7 +389,7 @@ degeneracy = 1, rank = 2, kinetics = Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" S.J. Klippenstein, L.B. Harding, Proc. Comb. Inst., 2009, 32, 149-155, doi: 10.1016/j.proci.2008.06.135 @@ -408,7 +408,7 @@ degeneracy = 1, rank = 2, kinetics = Arrhenius(A=(7.00e+11, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""Training reaction from kinetics library: NOx""", + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" S.J. Klippenstein, L.B. Harding, Proc. Comb. Inst., 2009, 32, 149-155, doi: 10.1016/j.proci.2008.06.135 diff --git a/input/kinetics/libraries/NOx/LowT/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/LowT/dictionary.txt similarity index 100% rename from input/kinetics/libraries/NOx/LowT/dictionary.txt rename to input/kinetics/libraries/primaryNitrogenLibrary/LowT/dictionary.txt diff --git a/input/kinetics/libraries/NOx/LowT/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/LowT/reactions.py similarity index 95% rename from input/kinetics/libraries/NOx/LowT/reactions.py rename to input/kinetics/libraries/primaryNitrogenLibrary/LowT/reactions.py index 3a9c0a6e55..f1819cf905 100644 --- a/input/kinetics/libraries/NOx/LowT/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/LowT/reactions.py @@ -1,11 +1,11 @@ #!/usr/bin/env python # encoding: utf-8 -name = "NOx/LowT" -shortDesc = u"Low T NOx reactions" +name = "primaryNitrogenLibrary/LowT" +shortDesc = u"Low T nitrogen reactions" longDesc =u""" -This library includes low temperature kinetics for reactions included in the NOx library -For low temperature applications, this library should precede and used conjointly with the NOx library +This library includes low temperature kinetics for reactions included in the primaryNitrogenLibrary +For low temperature applications, this library should precede and used conjointly with the primaryNitrogenLibrary """ entry( diff --git a/input/kinetics/libraries/NOx/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt similarity index 100% rename from input/kinetics/libraries/NOx/dictionary.txt rename to input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt diff --git a/input/kinetics/libraries/NOx/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py similarity index 99% rename from input/kinetics/libraries/NOx/reactions.py rename to input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index f937a93227..6b76bf7b6f 100644 --- a/input/kinetics/libraries/NOx/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -1,10 +1,10 @@ #!/usr/bin/env python # encoding: utf-8 -name = "NOx" -shortDesc = u"NOx" +name = "primaryNitrogenLibrary" +shortDesc = u"primaryNitrogenLibrary" longDesc =u""" -This library includes important NOx related reactions. +This library includes important nitrogen related reactions. Prepared by Alon Grinberg Dana Notes: @@ -13,7 +13,7 @@ - It is reccomended to consider the SOxNOx, NitrogenCurran, SulfurLibrary, thermo_DFT_CCSDTF12_BAC, primaryThermoLibrary, CHN, CHON, and BurcatNS thermo libraries for your model generation (in this order) - Some reactions have different kinetics coefficients reported for different T range, - 'The Low T' rate is reported in the comments. You can also use the "SOxNOx/LowT" sub-library, and give it priority over this library + 'The Low T' rate is reported in the comments. You can also use the "primaryNitrogenLibrary/LowT" sub-library, and give it priority over this library - This library should be used along with a library which handles well the transition of ground/excited states of small radicals (e.g., FFCM) - At present (when this library was written) RMG does not differentiate between cis and trans conformers. When data was available seperately for the production or consumption of two conformers diff --git a/input/kinetics/libraries/SOx/dictionary.txt b/input/kinetics/libraries/primarySulfurLibrary/dictionary.txt similarity index 100% rename from input/kinetics/libraries/SOx/dictionary.txt rename to input/kinetics/libraries/primarySulfurLibrary/dictionary.txt diff --git a/input/kinetics/libraries/SOx/reactions.py b/input/kinetics/libraries/primarySulfurLibrary/reactions.py similarity index 99% rename from input/kinetics/libraries/SOx/reactions.py rename to input/kinetics/libraries/primarySulfurLibrary/reactions.py index a9f30b32d3..96029148a6 100644 --- a/input/kinetics/libraries/SOx/reactions.py +++ b/input/kinetics/libraries/primarySulfurLibrary/reactions.py @@ -1,13 +1,12 @@ #!/usr/bin/env python # encoding: utf-8 -name = "SOx" -shortDesc = u"SOx" +name = "primarySulfurLibrary" +shortDesc = u"primarySulfurLibrary" longDesc =u""" -This library includes important SOx-related reactions. +This library includes important sulfur-related reactions. Prepared by Alon Grinberg Dana - This library consists of the following subsets: * SOx * COS @@ -777,7 +776,7 @@ These paths are also described by the [Sulfur/GlarborgH2S] library, but they use a fitted high-P rate for the PDep path, which theoretically should be zero, but isn't in that library. -(note that this source has a CORRECTION, doi: 10.1021/jp810800a, and the original rate should is multiplied by a factor +(note that this source has a CORRECTION, doi: 10.1021/jp810800a, and the original rate should be multiplied by a factor of x2: i.e., A = 7.4e+06 cm^3/(mol*s), NOT 3.7e+06 cm^3/(mol*s)) """, ) @@ -1170,13 +1169,13 @@ shortDesc = u"""[Truhlar2007]""", longDesc = u""" -Calculated at several levels, the MO6-2X was taken here as reccommended in [Truhlar2007] +Calculated at several levels, the MO6-2X was taken here as recommended in [Truhlar2007] Rates taken from Table 6 and a modified Arrhenius form was fitted using RMG's functions Arrhenius(A=(6.33693e-18,'cm^3/(molecule*s)'), n=2.04583, Ea=(-4.34658,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2400,'K'), comment="Fitted to 9 data points; dA = *|/ 1.57733, dn = +|- 0.0603264, dEa = +|- 0.272582 kJ/mol") Uncertainties represent averaging error -This rate constant is reported to have an unusual temperature dependence, see [Truhlar2007] +This reaction is reported to have an unusual temperature dependence, see [Truhlar2007] """, ) From 337b46e26dcc0cb9172c4d860e34088d77e2643d Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 12 Mar 2018 14:13:42 -0400 Subject: [PATCH 29/37] Corrected adjList of H2NN multiplicity 3 is the excited state, the groud state has 2 lone pairs on the nitrogen, see the source for the thermo NitrogenCurran library. --- input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt index ee94eba23e..445e845a00 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt +++ b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt @@ -74,9 +74,8 @@ N2H2 4 H u0 p0 c0 {2,S} H2NN -multiplicity 3 1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 N u2 p1 c0 {1,S} +2 N u0 p2 c0 {1,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} From 2ee868e4f47a677afd78fbf5903a0154fdc26cf9 Mon Sep 17 00:00:00 2001 From: alongd Date: Wed, 14 Mar 2018 11:29:11 -0400 Subject: [PATCH 30/37] Corrected "SH + O2 <=> HSOO" in Sulfur/GlarborgMarshall --- .../libraries/Sulfur/GlarborgMarshall/dictionary.txt | 6 ++++++ .../kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py | 6 +++++- 2 files changed, 11 insertions(+), 1 deletion(-) diff --git a/input/kinetics/libraries/Sulfur/GlarborgMarshall/dictionary.txt b/input/kinetics/libraries/Sulfur/GlarborgMarshall/dictionary.txt index fcdfa47b75..ef78c9e49d 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgMarshall/dictionary.txt +++ b/input/kinetics/libraries/Sulfur/GlarborgMarshall/dictionary.txt @@ -186,3 +186,9 @@ H2 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} +HSOO +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} diff --git a/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py index 6685cc44bd..fbe6a6bc64 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py @@ -553,7 +553,8 @@ entry( index = 62, - label = "SH + O2 <=> HSO2", + # label = "SH + O2 <=> HSO2", + label = "SH + O2 <=> HSOO", degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=-0.26, Ea=(298, 'cal/mol'), T0=(1, 'K')), @@ -568,6 +569,9 @@ longDesc = u""" GOU/MAR05 +alongd comment: taken from doi: 10.1021/j100027a025, calc at G2_RRKM//MP2=FULL/6-31G(d) +Although HSO2 is described in the present library source (10.1002/kin.20778) as H-S*(=O)=O, SMILES O=[SH]=O, +it is in fact a peroxide, SMILES SO[O], according to the source (10.1021/j100027a025) """, ) From 1254dd38e389409762336b3c0ae82fd768ddf7a9 Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 20 Mar 2018 15:57:08 -0400 Subject: [PATCH 31/37] Renamed thermo library SOxNOx -> PrimaryNS and reordered entries --- input/thermo/libraries/SOxNOx.py | 1113 --------------------------- input/thermo/libraries/primaryNS.py | 1102 ++++++++++++++++++++++++++ 2 files changed, 1102 insertions(+), 1113 deletions(-) delete mode 100644 input/thermo/libraries/SOxNOx.py create mode 100644 input/thermo/libraries/primaryNS.py diff --git a/input/thermo/libraries/SOxNOx.py b/input/thermo/libraries/SOxNOx.py deleted file mode 100644 index 08839dff15..0000000000 --- a/input/thermo/libraries/SOxNOx.py +++ /dev/null @@ -1,1113 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "SOxNOx" -shortDesc = u"SOxNOx" -longDesc = u""" - -""" - -entry( - index = 1, - label = "HSOH", - molecule = -""" -1 O u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([49.66,56.19,60.09,64.27,68.62,71.38,75.68],'J/(mol*K)'), - H298 = (-118.83,'kJ/mol','+|-',4.2), - S298 = (270.4,'J/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -UMP2=full/6-31G+ -A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall -The Journal of Chemical Physics 101, 9405 (1994); doi: http://dx.doi.org/10.1063/1.467971 -As reported by: M.U. Alzueta, R. Bilbao, P. Glarborg, Comb. Flame, 2001, 127(4) 2234-2251, doi: 10.1016/S0010-2180(01)00325-X - -H298 is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 -This is significantly different that the value reported by Marshall 1994 (-236.3 kJ/mol), -but in agreement with SulfurGlargotgBozzelli library that took it from a currently untraceable source. -Also in agreement with Table 8 in P.A. Denis, Molecular Physics 2008, 106(21-23), 2557-2567, doi: 10.1080/00268970802603523 -""", -) - -entry( - index = 2, - label = "SO", - molecule = -""" -multiplicity 3 -1 S u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.22,7.55,7.84,8.08,8.43,8.62,8.95],'cal/(mol*K)'), - H298 = (1.2,'kcal/mol','+|-',0.3), - S298 = (53.01,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -R.J. Kee, F.M. Rupley, J.A. Miller, The Chemkin Thermodynamic Data Base, Sandia Report SAND87-8215, Sandia National Laboratories, Livermore, California, 1991 -As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K - -H298 is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 -""", -) - -entry( - index = 3, - label = "SO2", - molecule = -""" -1 S u0 p1 c0 {2,D} {3,D} -2 O u0 p2 c0 {1,D} -3 O u0 p2 c0 {1,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.54,10.41,11.12,11.71,12.55,13.03,13.61],'cal/(mol*K)'), - H298 = (-70.94,'kcal/mol','+|-',0.05), - S298 = (59.29,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -R.J. Kee, F.M. Rupley, J.A. Miller, The Chemkin Thermodynamic Data Base, Sandia Report SAND87-8215, Sandia National Laboratories, Livermore, California, 1991 -As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K - -H298 is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 -""", -) - -entry( - index = 4, - label = "SO3", - molecule = -""" -1 S u0 p0 c0 {2,D} {3,D} {4,D} -2 O u0 p2 c0 {1,D} -3 O u0 p2 c0 {1,D} -4 O u0 p2 c0 {1,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.17,13.76,15.05,16.07,17.45,18.16,19.02],'cal/(mol*K)'), - H298 = (-94.6,'kcal/mol'), - S298 = (61.34,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -R.J. Kee, F.M. Rupley, J.A. Miller, The Chemkin Thermodynamic Data Base, Sandia Report SAND87-8215, Sandia National Laboratories, Livermore, California, 1991 -As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K -""", -) - -entry( - index = 5, - label = "HSO", - molecule = -""" -multiplicity 2 -1 S u1 p1 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,700,1000,1300,2000],'K'), - Cpdata = ([36.15,38.6,41.4,45.8,50.1,52.7,55.6],'J/(mol*K)'), - H298 = (-5.2,'kcal/mol','+|-',0.5), - S298 = (57.65,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -A. Goumri, D. Laakso, J‐D R. Rocha, C.E. Smith, P. Marshall -The Journal of Chemical Physics 102, 161 (1995) -doi: 10.1063/1.469387 -Table V. -Cp(200K) = 33.7; Cp(300K) interpolated - -H298 is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 -""", -) - -entry( - index = 6, - label = "HOS", - molecule = -""" -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,700,1000,1300,2000],'K'), - Cpdata = ([36.85,39.6,42.0,45.3,48.6,50.9,54.2],'J/(mol*K)'), - H298 = (-1.6,'kcal/mol','+|-',0.5), - S298 = (57.48,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -A. Goumri, D. Laakso, J‐D R. Rocha, C.E. Smith, P. Marshall -The Journal of Chemical Physics 102, 161 (1995) -doi: 10.1063/1.469387 -Table VI. -Cp(200K) = 34.1; Cp(300K) interpolated - -H298 is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 -""", -) - -entry( - index = 7, - label = "HSS", - molecule = -""" -multiplicity 2 -1 S u1 p1 c0 {2,D} {3,S} -2 S u0 p2 c0 {1,D} -3 H u0 p0 c0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.62,10.30,10.80,11.19,11.80,12.26,12.98],'cal/(mol*K)'), - H298 = (25.0,'kcal/mol','+|-',0.5), - S298 = (60.95,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -Taken from the SulfurGlarborgH2S library with comment: -Zhou - K. Sendt, B.S. Haynes, J. Phys. Chem. A 109 (2005) 8180 to 8186; -K. Sendt, M. Jazbec, B.S. Haynes, Proc. Combust. Inst. 29 (2003) 2439-2446. -25.84 60.94 - -H298 is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 -""", -) - -entry( - index = 8, - label = "HSSH", - molecule = -""" -1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.63,12.90,13.84,14.57,15.73,16.62,18.02],'cal/(mol*K)'), - H298 = (3.70,'kcal/mol','+|-',0.5), - S298 = (61.62,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -Taken from the SulfurGlarborgH2S library with comment: -Zhou - K. Sendt, B.S. Haynes, J. Phys. Chem. A 109 (2005) 8180 to 8186; -K. Sendt, M. Jazbec, B.S. Haynes, Proc. Combust. Inst. 29 (2003) 2439-2446. -3.70 61.61 -H298 (updated uncertainty) is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 -""", -) - -entry( - index = 9, - label = "H2SO", - molecule = -""" -1 S u0 p1 c0 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.53,11.13,12.66,13.95,15.82,17.00,18.44],'cal/(mol*K)'), - H298 = (-12.5,'kcal/mol','+|-',1), - S298 = (57.26,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation -As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K - -H298 is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 -""", -) - -entry( - index = 10, - label = "HSO2", - molecule = -""" -multiplicity 2 -1 O u0 p2 c0 {2,D} -2 S u1 p0 c0 {1,D} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.94,13.68,14.99,15.97,17.28,18.05,18.98],'cal/(mol*K)'), - H298 = (-33.8,'kcal/mol'), - S298 = (63.68,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation -As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K - -Also available from: -A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103, 11328-11335, doi: 10.1021/jp9924070; Table 3; MP2=FULL/6-31G(d) -""", -) - -entry( - index = 11, - label = "HOSHO", - molecule = -""" -1 O u0 p2 c0 {2,S} {4,S} -2 S u0 p1 c0 {1,S} {3,D} {5,S} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.58,15.84,17.65,19.01,20.82,21.95,23.54],'cal/(mol*K)'), - H298 = (-64.5,'kcal/mol'), - S298 = (64.48,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation -As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K -""", -) - -entry( - index = 12, - label = "HOSO2", - molecule = -""" -multiplicity 2 -1 S u0 p1 c0 {2,S} {3,D} {4,S} -2 O u0 p2 c0 {1,S} {5,S} -3 O u0 p2 c0 {1,D} -4 O u1 p2 c0 {1,S} -5 H u0 p0 c0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([16.74,18.76,20.13,21.07,22.22,22.94,24.02],'cal/(mol*K)'), - H298 = (-89.4,'kcal/mol','+|-',0.72), - S298 = (70.72,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation -As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K -H298 is calculated at fc-CCSD(T)/cc-pV(T+d)Z and taken from W. Klopper, D.P. Tew, N. Gonzalez-Garcia, M. Olzmann, J. Chem. Phys. 2008, 129, 114308, doi: 10.1063/1.2973637 -""", -) - -# entry( -# index = 13, -# label = "HSOO", -# molecule = -# """ -# multiplicity 2 -# 1 S u0 p2 c0 {2,S} {4,S} -# 2 O u0 p2 c0 {1,S} {3,S} -# 3 O u1 p2 c0 {2,S} -# 4 H u0 p0 c0 {1,S} -# """, -# thermo = ThermoData( -# Tdata = ([300,400,500,700,1000,1300,2500],'K'), -# Cpdata = ([51.7,56.8,60.5,65.6,70.2,72.9,76.0],'J/(mol*K)'), -# H298 = (111.5,'kJ/mol'), -# S298 = (283.0,'J/(mol*K)'), -# ), -# shortDesc = u"""""", -# longDesc = -# u""" -# Table 5 -# MP2=FULL/6-31G(d) -# A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall -# J. Phys. Chem. A, 1999, 103, 11328-11335, doi: 10.1021/jp9924070 -# -# Also available from the SulfurGlarborgH2S library where H298 is 32.29 kcal/mol (here it is 26.65 kcal/mol). -# Since this library should describe species with trusted thermo, this entry is commented-out until a definite value is obtained. -# """, -# ) - -entry( - index = 14, - label = "HOSO", - molecule = -""" -multiplicity 2 -1 O u0 p2 c0 {2,S} {4,S} -2 S u1 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,700,1000,1300,2500],'K'), - Cpdata = ([53.4,57.1,60.1,64.3,68.3,71.1,74.7],'J/(mol*K)'), - H298 = (-241.4,'kJ/mol'), - S298 = (282.3,'J/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -Table 4 -MP2=FULL/6-31G(d) -A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall -J. Phys. Chem. A, 1999, 103, 11328-11335, doi: 10.1021/jp9924070 - -also available from: -H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation -As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K -""", -) - -entry( - index = 15, - label = "NS", - molecule = -""" -multiplicity 2 -1 N u1 p1 c0 {2,D} -2 S u0 p2 c0 {1,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.07,8.17,8.26,8.35,8.50,8.62,8.84],'cal/(mol*K)'), - H298 = (66.4,'kcal/mol','+|-',0.5), - S298 = (52.76,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -Enthalpy is taken from Marshall2002: -L.R. Peebles, P. Marshall, Chem. Phys. Letters, 2002, 366(5-6), 520-524, doi: 10.1016/S0009-2614(02)01619-6 -Entropy and Cp are taken from Burcat2005: -Alexander Burcat and Branko Ruscic -"Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for -Combustion with updates from Active Thermochemical Tables" TAE # 960; ANL-50/20 -Technion-IIT, Aerospace Engineering, and Argonne National Laboratory, Chemistry -Division, 2005. http://garfield.chem.elte.hu/Burcat/burcat.html -""", -) - -entry( - index = 16, - label = "NH(S)", - molecule = -""" -1 N u0 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.98,7.00,7.11,7.27,7.60,7.91,8.44],'cal/(mol*K)'), - H298 = (120.9,'kcal/mol','+|-',0.5), - S298 = (41.7,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, -in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, -doi: 10.1007/978-1-4612-1310-9_2 -""", -) - -entry( - index = 17, - label = "NNOH", - molecule = -""" -multiplicity 2 -1 N u1 p1 c0 {2,D} -2 N u0 p1 c0 {1,D} {3,S} -3 O u0 p2 c0 {2,S} {4,S} -4 H u0 p0 c0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.44,11.42,12.25,13.10,14.32,15.15,16.68],'cal/(mol*K)'), - H298 = (58.1,'kcal/mol','+|-',0.5), - S298 = (61.4,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, -in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, -doi: 10.1007/978-1-4612-1310-9_2 -""", -) - -entry( - index = 18, - label = "CH2NN", - molecule = -""" -1 C u0 p1 c-1 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 N u0 p0 c+1 {1,S} {5,T} -5 N u0 p1 c0 {4,T} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.74,13.86,15.60,17.04,19.17,20.67,22.94],'cal/(mol*K)'), - H298 = (68.5,'kcal/mol','+|-',0.5), - S298 = (57.96,'cal/(mol*K)'), - ), - shortDesc = u"""diazomethyl""", - longDesc = -u""" -Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, -in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, -doi: 10.1007/978-1-4612-1310-9_2 -""", -) - -entry( - index = 19, - label = "HCNN", - molecule = -""" -multiplicity 2 -1 C u1 p1 c-1 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 N u0 p0 c+1 {1,S} {4,T} -4 N u0 p1 c0 {3,T} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.78,12.19,13.40,14.29,15.68,16.56,17.71],'cal/(mol*K)'), - H298 = (109.0,'kcal/mol','+|-',0.5), - S298 = (59.3,'cal/(mol*K)'), - ), - shortDesc = u"""diazomethyl radical""", - longDesc = -u""" -Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, -in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, -doi: 10.1007/978-1-4612-1310-9_2 -""", -) - -entry( - index = 20, - label = "HCN2", - molecule = -""" -multiplicity 2 -1 N u0 p1 c0 {2,D} {3,S} -2 N u0 p1 c0 {1,D} {3,S} -3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 H u0 p0 c0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.00,12.02,13.00,13.81,15.30,16.09,17.59],'cal/(mol*K)'), - H298 = (107.1,'kcal/mol','+|-',0.5), - S298 = (57.5,'cal/(mol*K)'), - ), - shortDesc = u"""diazirine radical""", - longDesc = -u""" -Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, -in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, -doi: 10.1007/978-1-4612-1310-9_2 -""", -) - -entry( - index = 21, - label = "CH2NNH2", - molecule = -""" -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 N u0 p1 c0 {1,D} {3,S} -3 N u0 p1 c0 {2,S} {6,S} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([14.29,17.21,18.24,19.79,25.19,29.11,32.34],'cal/(mol*K)'), - H298 = (45.5,'kcal/mol','+|-',0.5), - S298 = (63.1,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, -in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, -doi: 10.1007/978-1-4612-1310-9_2 -""", -) - -entry( - index = 22, - label = "CH3NNH", - molecule = -""" -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 N u0 p1 c0 {1,S} {3,D} -3 N u0 p1 c0 {2,D} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.70,16.20,16.82,18.69,24.40,27.10,31.31],'cal/(mol*K)'), - H298 = (42.8,'kcal/mol','+|-',0.5), - S298 = (61.4,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, -in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, -doi: 10.1007/978-1-4612-1310-9_2 -""", -) - -entry( - index = 23, - label = "NCHOH", - molecule = -""" -multiplicity 2 -1 N u1 p1 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 O u0 p2 c0 {2,S} {5,S} -5 H u0 p0 c0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.50,14.24,15.80,17.16,19.17,20.46,22.39],'cal/(mol*K)'), - H298 = (13.9,'kcal/mol','+|-',0.5), - S298 = (62.9,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, -in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, -doi: 10.1007/978-1-4612-1310-9_2 -""", -) - -entry( - index = 24, - label = "N", - molecule = -""" -multiplicity 4 -1 N u3 p1 c0 -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.9675,4.9675,4.9675,4.9675,4.9675,4.9674,4.9718],'cal/(mol*K)'), - H298 = (112.96,'kcal/mol'), - S298 = (36.6336,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -Taken from the GRI-Mech3.0-N library -""", -) - -entry( - index = 25, - label = "H2SO4", - molecule = -""" -1 S u0 p0 c0 {2,D} {3,D} {4,S} {5,S} -2 O u0 p2 c0 {1,D} -3 O u0 p2 c0 {1,D} -4 O u0 p2 c0 {1,S} {6,S} -5 O u0 p2 c0 {1,S} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[4.53388,0.0310348,-4.10422e-05,2.95752e-08,-8.81459e-12,-90545.9,3.93961], Tmin=(200,'K'), Tmax=(1000,'K')), - NASAPolynomial(coeffs=[11.3355,0.00560829,-1.94574e-06,3.07136e-10,-1.8111e-14,-92108.7,-29.6094], Tmin=(1000,'K'), Tmax=(6000,'K')), - ], - Tmin = (200,'K'), - Tmax = (6000,'K'), - ), - shortDesc = u"""T 8/03""", - longDesc = -u""" -Taken from the BurcatNS library -7664-93-9 -H2SO4 SULFURIC ACID SIGMA=2 STATWT=1 IAIBIC=4669.95E-117 NU=3563,1216,1136, -831,548,420,355,3567,1452,1157,882,558,475, Ir=0.8097 HF0=-720.8+/-2 KJ -HF298=-732.7 kJ REF=Dorofeeva et al JPCRD 32 (2003),879 Max Lst Sq Error -Cp @ 6000 K 0.25%. Calculated from original tables. -""", -) - -entry( - index = 26, - label = "NSO", - molecule = -""" -1 N u1 p1 c0 {2,D} -2 S u0 p1 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([42.70,46.11,48.85,50.92,53.56,55.04,56.70],'J/(mol*K)'), - H298 = (175.31,'kJ/mol','+|-',2.092), - S298 = (262.6,'J/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -Taken from the SulfurGlarborgNS library - -H298 is updated from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 -""", -) - -entry( - index = 27, - label = "O2ScycOO", - molecule = -""" -1 O u0 p2 c0 {2,D} -2 S u0 p0 c0 {1,D} {3,D} {4,S} {5,S} -3 O u0 p2 c0 {2,D} -4 O u0 p2 c0 {2,S} {5,S} -5 O u0 p2 c0 {2,S} {4,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial( - coeffs = [3.93153, 0.00394097, 6.00801e-05, -1.23616e-07, 7.28108e-11, -35195.9, 8.63709], - Tmin = (10, 'K'), - Tmax = (593.33, 'K'), - ), - NASAPolynomial( - coeffs = [4.45657, 0.0166144, -1.29477e-05, 4.4926e-09, -5.7278e-13, -35543.6, 3.97325], - Tmin = (593.33, 'K'), - Tmax = (3000, 'K'), - ), - ], - Tmin = (10, 'K'), - Tmax = (3000, 'K'), - E0 = (-292.664, 'kJ/mol'), - Cp0 = (33.2579, 'J/(mol*K)'), - CpInf = (108.088, 'J/(mol*K)'), - ), - shortDesc = u"""CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ""", - longDesc = -u""" -SMILES: O=S1(=O)OO1 - -calculated by alongd (xq1112, xc1063) at the CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ level of theory -frequencies calculated at M06-2x/cc-pVTZ -(no rotors) - -Thermodynamics for O2ScycOO: - Enthalpy of formation (298 K) = -66.629 kcal/mol - Entropy of formation (298 K) = 67.427 cal/(mol*K) - =========== =========== =========== =========== =========== - Temperature Heat cap. Enthalpy Entropy Free energy - (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) - =========== =========== =========== =========== =========== - 300 15.447 -66.598 67.530 -86.857 - 400 18.030 -64.919 72.343 -93.856 - 500 19.913 -63.016 76.582 -101.307 - 600 21.184 -60.957 80.332 -109.156 - 800 22.907 -56.534 86.682 -125.880 - 1000 23.932 -51.841 91.914 -143.755 - 1500 24.857 -39.581 101.844 -192.346 - 2000 25.179 -27.074 109.037 -245.149 - 2400 25.544 -16.931 113.660 -289.714 - =========== =========== =========== =========== =========== -""", -) - -entry( - index = 28, - label = "SO2(T)", - molecule = -""" -multiplicity 3 -1 O u1 p2 c0 {2,S} -2 S u1 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial( - coeffs = [3.98165, 0.00101162, 1.85563e-05, -3.48567e-08, 1.89672e-11, -567.276, 7.74439], - Tmin = (10, 'K'), - Tmax = (628.385, 'K'), - ), - NASAPolynomial( - coeffs = [3.8789, 0.0062633, -4.95469e-06, 1.73009e-09, -2.21003e-13, -645.136, 7.47009], - Tmin = (628.385, 'K'), - Tmax = (3000, 'K'), - ), - ], - Tmin = (10, 'K'), - Tmax = (3000, 'K'), - E0 = (-4.72505, 'kJ/mol'), - Cp0 = (33.2579, 'J/(mol*K)'), - CpInf = (58.2013, 'J/(mol*K)'), - ), - shortDesc = u"""UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ""", - longDesc = -u""" -SMILES: [O][S]=O - -calculated by alongd (xq1112, xc1063) at the UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ level of theory -frequencies calculated at UM06-2x/cc-pVTZ -(no rotors) - -Thermodynamics for SO2(T): - Enthalpy of formation (298 K) = 1.526 kcal/mol - Entropy of formation (298 K) = 62.167 cal/(mol*K) - =========== =========== =========== =========== =========== - Temperature Heat cap. Enthalpy Entropy Free energy - (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) - =========== =========== =========== =========== =========== - 300 10.269 1.547 62.235 -17.124 - 400 11.148 2.619 65.314 -23.507 - 500 11.834 3.770 67.879 -30.170 - 600 12.317 4.979 70.082 -37.070 - 800 12.944 7.510 73.719 -51.465 - 1000 13.308 10.139 76.650 -66.511 - 1500 13.604 16.890 82.121 -106.292 - 2000 13.695 23.713 86.046 -148.379 - 2400 13.823 29.216 88.554 -183.314 - =========== =========== =========== =========== =========== -""", -) - -entry( - index = 29, - label = "OOS(T)", - molecule = -""" -multiplicity 3 -1 O u1 p2 c0 {2,S} -2 O u0 p2 c0 {1,S} {3,S} -3 S u1 p2 c0 {2,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial( - coeffs = [3.96096, 0.00261375, 2.4909e-05, -6.85964e-08, 5.17961e-11, 32260.3, 8.78751], - Tmin = (10, 'K'), - Tmax = (482.017, 'K'), - ), - NASAPolynomial( - coeffs = [4.54997, 0.00476677, -3.70181e-06, 1.2788e-09, -1.62367e-13, 32121.7, 5.52727], - Tmin = (482.017, 'K'), - Tmax = (3000, 'K'), - ), - ], - Tmin = (10, 'K'), - Tmax = (3000, 'K'), - E0 = (268.22, 'kJ/mol'), - Cp0 = (33.2579, 'J/(mol*K)'), - CpInf = (58.2013, 'J/(mol*K)'), - ), - shortDesc = u"""UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ""", - longDesc = -u""" -SMILES: [O]O[S] - -calculated by alongd (xq1116, xc1067) at the UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ level of theory -frequencies calculated at UM06-2x/cc-pVTZ -(no rotors) - -Thermodynamics for OOS(T): - Enthalpy of formation (298 K) = 66.900 kcal/mol - Entropy of formation (298 K) = 65.052 cal/(mol*K) - =========== =========== =========== =========== =========== - Temperature Heat cap. Enthalpy Entropy Free energy - (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) - =========== =========== =========== =========== =========== - 300 11.038 66.922 65.126 47.385 - 400 11.780 68.066 68.411 40.702 - 500 12.236 69.269 71.092 33.722 - 600 12.584 70.510 73.355 26.497 - 800 13.081 73.081 77.049 11.441 - 1000 13.377 75.729 80.003 -4.274 - 1500 13.642 82.502 85.492 -45.735 - 2000 13.729 89.344 89.428 -89.511 - 2400 13.829 94.856 91.940 -125.799 - =========== =========== =========== =========== =========== -""", -) - -entry( - index = 30, - label = "HSOS", - molecule = -""" -multiplicity 2 -1 S u0 p2 c0 {2,S} {4,S} -2 O u0 p2 c0 {1,S} {3,S} -3 S u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial( - coeffs = [3.76439, 0.0252802, -0.000110467, 2.55957e-07, -2.17671e-10, 13066.9, 9.29384], - Tmin = (10, 'K'), - Tmax = (362.811, 'K'), - ), - NASAPolynomial( - coeffs = [4.59981, 0.00798713, -5.55392e-06, 1.77626e-09, -2.13294e-13, 13059.5, 6.84355], - Tmin = (362.811, 'K'), - Tmax = (3000, 'K'), - ), - ], - Tmin = (10, 'K'), - Tmax = (3000, 'K'), - E0 = (108.638, 'kJ/mol'), - Cp0 = (33.2579, 'J/(mol*K)'), - CpInf = (78.9875, 'J/(mol*K)'), - ), - shortDesc = u"""UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ""", - longDesc = -u""" -SMILES: SO[S] - -calculated by alongd (xq1112, xc1063) at the UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ level of theory -frequencies calculated at UM06-2x/cc-pVTZ -rotor calculated at ub3lyp/6-311++g(df,pd) - -Thermodynamics for HSOS: - Enthalpy of formation (298 K) = 29.290 kcal/mol - Entropy of formation (298 K) = 69.944 cal/(mol*K) - =========== =========== =========== =========== =========== - Temperature Heat cap. Enthalpy Entropy Free energy - (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) - =========== =========== =========== =========== =========== - 300 13.024 29.316 70.031 8.306 - 400 13.939 30.664 73.905 1.102 - 500 14.732 32.099 77.103 -6.452 - 600 15.398 33.606 79.849 -14.303 - 800 16.409 36.794 84.427 -30.748 - 1000 17.082 40.147 88.166 -48.019 - 1500 17.883 48.926 95.274 -93.985 - 2000 18.194 57.953 100.466 -142.979 - 2400 18.395 65.271 103.801 -183.851 - =========== =========== =========== =========== =========== -""", -) - -entry( - index = 31, - label = "cycOOS", - molecule = -""" -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {3,S} -3 S u0 p2 c0 {1,S} {2,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial( - coeffs = [4.05319, -0.00458038, 4.32509e-05, -7.36568e-08, 3.97671e-11, 19631.5, 7.5508], - Tmin = (10, 'K'), - Tmax = (616.814, 'K'), - ), - NASAPolynomial( - coeffs = [3.74301, 0.00630752, -4.81298e-06, 1.62255e-09, -2.00437e-13, 19500.9, 7.52857], - Tmin = (616.814, 'K'), - Tmax = (3000, 'K'), - ), - ], - Tmin = (10, 'K'), - Tmax = (3000, 'K'), - E0 = (163.223, 'kJ/mol'), - Cp0 = (33.2579, 'J/(mol*K)'), - CpInf = (58.2013, 'J/(mol*K)'), - ), - shortDesc = u"""CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ""", - longDesc = -u""" -SMILES: O1OS1 - -calculated by alongd (xq1119, xc1070) at the CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ level of theory -frequencies calculated at M06-2x/cc-pVTZ - -Thermodynamics for cycOOS: - Enthalpy of formation (298 K) = 41.515 kcal/mol - Entropy of formation (298 K) = 60.861 cal/(mol*K) - =========== =========== =========== =========== =========== - Temperature Heat cap. Enthalpy Entropy Free energy - (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) - =========== =========== =========== =========== =========== - 300 9.747 41.534 60.926 23.256 - 400 10.821 42.564 63.882 17.011 - 500 11.633 43.689 66.389 10.495 - 600 12.160 44.881 68.560 3.745 - 800 12.832 47.385 72.158 -10.341 - 1000 13.234 49.996 75.069 -25.073 - 1500 13.585 56.727 80.522 -64.057 - 2000 13.671 63.540 84.442 -105.344 - 2400 13.788 69.031 86.945 -139.636 - =========== =========== =========== =========== =========== -""", -) - -entry( - index = 32, - label = "cycOOSS", - molecule = -""" -1 O u0 p2 c0 {2,S} {4,S} -2 O u0 p2 c0 {1,S} {3,S} -3 S u0 p2 c0 {2,S} {4,S} -4 S u0 p2 c0 {1,S} {3,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial( - coeffs = [3.93391, 0.00383934, 4.67573e-05, -1.03421e-07, 6.33246e-11, 27935.9, 9.35695], - Tmin = (10, 'K'), - Tmax = (591.303, 'K'), - ), - NASAPolynomial( - coeffs = [5.28612, 0.0101553, -8.49195e-06, 3.09661e-09, -4.09322e-13, 27505.6, 1.2579], - Tmin = (591.303, 'K'), - Tmax = (3000, 'K'), - ), - ], - Tmin = (10, 'K'), - Tmax = (3000, 'K'), - E0 = (232.245, 'kJ/mol'), - Cp0 = (33.2579, 'J/(mol*K)'), - CpInf = (83.1447, 'J/(mol*K)'), - ), - shortDesc = u"""CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ""", - longDesc = -u""" -SMILES: O1OSS1 - -calculated by alongd (xq1118, xc1069) at the CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ level of theory -frequencies calculated at M06-2x/cc-pVTZ - -Thermodynamics for cycOOSS: - Enthalpy of formation (298 K) = 58.656 kcal/mol - Entropy of formation (298 K) = 67.966 cal/(mol*K) - =========== =========== =========== =========== =========== - Temperature Heat cap. Enthalpy Entropy Free energy - (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) - =========== =========== =========== =========== =========== - 300 13.939 58.684 68.059 38.267 - 400 15.804 60.176 72.338 31.241 - 500 17.036 61.824 76.009 23.819 - 600 17.762 63.566 79.185 16.056 - 800 18.667 67.218 84.430 -0.327 - 1000 19.150 71.005 88.654 -17.649 - 1500 19.457 80.688 96.502 -64.065 - 2000 19.579 90.438 102.111 -113.784 - 2400 19.817 98.317 105.702 -155.367 - =========== =========== =========== =========== =========== -""", -) - -entry( - index = 33, - label = "NNS", - molecule = -""" -1 N u0 p1 c0 {2,T} -2 N u0 p0 c+1 {1,T} {3,S} -3 S u0 p3 c-1 {2,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial( - coeffs = [3.48496, 0.00087841, 1.61418e-05, -3.21583e-08, 1.89692e-11, 23801.9, 6.98879], - Tmin = (10, 'K'), - Tmax = (573.927, 'K'), - ), - NASAPolynomial( - coeffs = [3.41668, 0.00484707, -3.35932e-06, 1.09773e-09, -1.35956e-13, 23752.2, 6.77912], - Tmin = (573.927, 'K'), - Tmax = (3000, 'K'), - ), - ], - Tmin = (10, 'K'), - Tmax = (3000, 'K'), - E0 = (197.894, 'kJ/mol'), - Cp0 = (29.1007, 'J/(mol*K)'), - CpInf = (54.0441, 'J/(mol*K)'), - ), - shortDesc = u"""CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ""", - longDesc = -u""" -SMILES: N#[N+][S-] - -calculated by alongd (xq1161, xc1074) at the CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ level of theory -frequencies calculated at M06-2x/cc-pVTZ - -Thermodynamics for NNS: - Enthalpy of formation (298 K) = 49.615 kcal/mol - Entropy of formation (298 K) = 54.798 cal/(mol*K) - =========== =========== =========== =========== =========== - Temperature Heat cap. Enthalpy Entropy Free energy - (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) - =========== =========== =========== =========== =========== - 300 8.916 49.633 54.857 33.176 - 400 9.631 50.562 57.523 27.552 - 500 10.185 51.554 59.735 21.686 - 600 10.602 52.594 61.630 15.616 - 800 11.229 54.781 64.772 2.963 - 1000 11.657 57.072 67.327 -10.254 - 1500 12.212 63.062 72.176 -45.202 - 2000 12.480 69.239 75.728 -82.218 - 2400 12.647 74.266 78.019 -112.980 - =========== =========== =========== =========== =========== -""", -) diff --git a/input/thermo/libraries/primaryNS.py b/input/thermo/libraries/primaryNS.py new file mode 100644 index 0000000000..0a1b66bbf9 --- /dev/null +++ b/input/thermo/libraries/primaryNS.py @@ -0,0 +1,1102 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "primaryNS" +shortDesc = u"primaryNS" +longDesc = u""" +Thermo data for various nitrogen and sulfur species +""" + +entry( + index = 1, + label = "N", + molecule = +""" +multiplicity 4 +1 N u3 p1 c0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.9675,4.9675,4.9675,4.9675,4.9675,4.9674,4.9718],'cal/(mol*K)'), + H298 = (112.96,'kcal/mol'), + S298 = (36.6336,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + Taken from the GRI-Mech3.0-N library + """, +) + +entry( + index = 2, + label = "NH(S)", + molecule = +""" +1 N u0 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.98,7.00,7.11,7.27,7.60,7.91,8.44],'cal/(mol*K)'), + H298 = (120.9,'kcal/mol','+|-',0.5), + S298 = (41.7,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, + in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, + doi: 10.1007/978-1-4612-1310-9_2 + """, +) + +entry( + index = 3, + label = "NNOH", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.44,11.42,12.25,13.10,14.32,15.15,16.68],'cal/(mol*K)'), + H298 = (58.1,'kcal/mol','+|-',0.5), + S298 = (61.4,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, + in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, + doi: 10.1007/978-1-4612-1310-9_2 + """, +) + +entry( + index = 4, + label = "CH2NN", + molecule = +""" +1 C u0 p1 c-1 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 N u0 p0 c+1 {1,S} {5,T} +5 N u0 p1 c0 {4,T} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.74,13.86,15.60,17.04,19.17,20.67,22.94],'cal/(mol*K)'), + H298 = (68.5,'kcal/mol','+|-',0.5), + S298 = (57.96,'cal/(mol*K)'), + ), + shortDesc = u"""diazomethyl""", + longDesc = + u""" + Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, + in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, + doi: 10.1007/978-1-4612-1310-9_2 + """, +) + +entry( + index = 5, + label = "HCNN", + molecule = +""" +multiplicity 2 +1 C u1 p1 c-1 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 N u0 p0 c+1 {1,S} {4,T} +4 N u0 p1 c0 {3,T} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.78,12.19,13.40,14.29,15.68,16.56,17.71],'cal/(mol*K)'), + H298 = (109.0,'kcal/mol','+|-',0.5), + S298 = (59.3,'cal/(mol*K)'), + ), + shortDesc = u"""diazomethyl radical""", + longDesc = + u""" + Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, + in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, + doi: 10.1007/978-1-4612-1310-9_2 + """, +) + +entry( + index = 6, + label = "HCN2", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {3,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.00,12.02,13.00,13.81,15.30,16.09,17.59],'cal/(mol*K)'), + H298 = (107.1,'kcal/mol','+|-',0.5), + S298 = (57.5,'cal/(mol*K)'), + ), + shortDesc = u"""diazirine radical""", + longDesc = + u""" + Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, + in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, + doi: 10.1007/978-1-4612-1310-9_2 + """, +) + +entry( + index = 7, + label = "CH2NNH2", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([14.29,17.21,18.24,19.79,25.19,29.11,32.34],'cal/(mol*K)'), + H298 = (45.5,'kcal/mol','+|-',0.5), + S298 = (63.1,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, + in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, + doi: 10.1007/978-1-4612-1310-9_2 + """, +) + +entry( + index = 8, + label = "CH3NNH", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.70,16.20,16.82,18.69,24.40,27.10,31.31],'cal/(mol*K)'), + H298 = (42.8,'kcal/mol','+|-',0.5), + S298 = (61.4,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, + in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, + doi: 10.1007/978-1-4612-1310-9_2 + """, +) + +entry( + index = 9, + label = "NCHOH", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 O u0 p2 c0 {2,S} {5,S} +5 H u0 p0 c0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.50,14.24,15.80,17.16,19.17,20.46,22.39],'cal/(mol*K)'), + H298 = (13.9,'kcal/mol','+|-',0.5), + S298 = (62.9,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, + in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, + doi: 10.1007/978-1-4612-1310-9_2 + """, +) + +entry( + index = 10, + label = "NS", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 S u0 p2 c0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.07,8.17,8.26,8.35,8.50,8.62,8.84],'cal/(mol*K)'), + H298 = (66.4,'kcal/mol','+|-',0.5), + S298 = (52.76,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + Enthalpy is taken from Marshall2002: + L.R. Peebles, P. Marshall, Chem. Phys. Letters, 2002, 366(5-6), 520-524, doi: 10.1016/S0009-2614(02)01619-6 + Entropy and Cp are taken from Burcat2005: + Alexander Burcat and Branko Ruscic + "Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for + Combustion with updates from Active Thermochemical Tables" TAE # 960; ANL-50/20 + Technion-IIT, Aerospace Engineering, and Argonne National Laboratory, Chemistry + Division, 2005. http://garfield.chem.elte.hu/Burcat/burcat.html + """, +) + +entry( + index = 11, + label = "NSO", + molecule = +""" +1 N u1 p1 c0 {2,D} +2 S u0 p1 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([42.70,46.11,48.85,50.92,53.56,55.04,56.70],'J/(mol*K)'), + H298 = (175.31,'kJ/mol','+|-',2.092), + S298 = (262.6,'J/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + Taken from the SulfurGlarborgNS library + H298 is updated from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 + """, +) + +entry( + index = 12, + label = "NNS", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 N u0 p0 c+1 {1,T} {3,S} +3 S u0 p3 c-1 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.48496, 0.00087841, 1.61418e-05, -3.21583e-08, 1.89692e-11, 23801.9, 6.98879], + Tmin = (10, 'K'), + Tmax = (573.927, 'K'), + ), + NASAPolynomial( + coeffs = [3.41668, 0.00484707, -3.35932e-06, 1.09773e-09, -1.35956e-13, 23752.2, 6.77912], + Tmin = (573.927, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (197.894, 'kJ/mol'), + Cp0 = (29.1007, 'J/(mol*K)'), + CpInf = (54.0441, 'J/(mol*K)'), + ), + shortDesc = u"""CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ""", + longDesc = + u""" + SMILES: N#[N+][S-] + + calculated by alongd (xq1161, xc1074) at the CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ level of theory + frequencies calculated at M06-2x/cc-pVTZ + + Thermodynamics for NNS: + Enthalpy of formation (298 K) = 49.615 kcal/mol + Entropy of formation (298 K) = 54.798 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 8.916 49.633 54.857 33.176 + 400 9.631 50.562 57.523 27.552 + 500 10.185 51.554 59.735 21.686 + 600 10.602 52.594 61.630 15.616 + 800 11.229 54.781 64.772 2.963 + 1000 11.657 57.072 67.327 -10.254 + 1500 12.212 63.062 72.176 -45.202 + 2000 12.480 69.239 75.728 -82.218 + 2400 12.647 74.266 78.019 -112.980 + =========== =========== =========== =========== =========== + """, +) + +entry( + index = 13, + label = "SO", + molecule = +""" +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.22,7.55,7.84,8.08,8.43,8.62,8.95],'cal/(mol*K)'), + H298 = (1.2,'kcal/mol','+|-',0.3), + S298 = (53.01,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + R.J. Kee, F.M. Rupley, J.A. Miller, The Chemkin Thermodynamic Data Base, Sandia Report SAND87-8215, Sandia National Laboratories, Livermore, California, 1991 + As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K + H298 is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 + """, +) + +entry( + index = 14, + label = "SO2", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.54,10.41,11.12,11.71,12.55,13.03,13.61],'cal/(mol*K)'), + H298 = (-70.94,'kcal/mol','+|-',0.05), + S298 = (59.29,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + R.J. Kee, F.M. Rupley, J.A. Miller, The Chemkin Thermodynamic Data Base, Sandia Report SAND87-8215, Sandia National Laboratories, Livermore, California, 1991 + As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K + H298 is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 + """, +) + +entry( + index = 15, + label = "SO2(T)", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.98165, 0.00101162, 1.85563e-05, -3.48567e-08, 1.89672e-11, -567.276, 7.74439], + Tmin = (10, 'K'), + Tmax = (628.385, 'K'), + ), + NASAPolynomial( + coeffs = [3.8789, 0.0062633, -4.95469e-06, 1.73009e-09, -2.21003e-13, -645.136, 7.47009], + Tmin = (628.385, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (-4.72505, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (58.2013, 'J/(mol*K)'), + ), + shortDesc = u"""UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ""", + longDesc = + u""" + SMILES: [O][S]=O + + calculated by alongd (xq1112, xc1063) at the UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ level of theory + frequencies calculated at UM06-2x/cc-pVTZ + (no rotors) + + Thermodynamics for SO2(T): + Enthalpy of formation (298 K) = 1.526 kcal/mol + Entropy of formation (298 K) = 62.167 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 10.269 1.547 62.235 -17.124 + 400 11.148 2.619 65.314 -23.507 + 500 11.834 3.770 67.879 -30.170 + 600 12.317 4.979 70.082 -37.070 + 800 12.944 7.510 73.719 -51.465 + 1000 13.308 10.139 76.650 -66.511 + 1500 13.604 16.890 82.121 -106.292 + 2000 13.695 23.713 86.046 -148.379 + 2400 13.823 29.216 88.554 -183.314 + =========== =========== =========== =========== =========== + """, +) + +entry( + index = 16, + label = "OOS(T)", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 S u1 p2 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.96096, 0.00261375, 2.4909e-05, -6.85964e-08, 5.17961e-11, 32260.3, 8.78751], + Tmin = (10, 'K'), + Tmax = (482.017, 'K'), + ), + NASAPolynomial( + coeffs = [4.54997, 0.00476677, -3.70181e-06, 1.2788e-09, -1.62367e-13, 32121.7, 5.52727], + Tmin = (482.017, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (268.22, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (58.2013, 'J/(mol*K)'), + ), + shortDesc = u"""UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ""", + longDesc = + u""" + SMILES: [O]O[S] + + calculated by alongd (xq1116, xc1067) at the UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ level of theory + frequencies calculated at UM06-2x/cc-pVTZ + (no rotors) + + Thermodynamics for OOS(T): + Enthalpy of formation (298 K) = 66.900 kcal/mol + Entropy of formation (298 K) = 65.052 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 11.038 66.922 65.126 47.385 + 400 11.780 68.066 68.411 40.702 + 500 12.236 69.269 71.092 33.722 + 600 12.584 70.510 73.355 26.497 + 800 13.081 73.081 77.049 11.441 + 1000 13.377 75.729 80.003 -4.274 + 1500 13.642 82.502 85.492 -45.735 + 2000 13.729 89.344 89.428 -89.511 + 2400 13.829 94.856 91.940 -125.799 + =========== =========== =========== =========== =========== + """, +) + +entry( + index = 17, + label = "SO3", + molecule = +""" +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.17,13.76,15.05,16.07,17.45,18.16,19.02],'cal/(mol*K)'), + H298 = (-94.6,'kcal/mol'), + S298 = (61.34,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + R.J. Kee, F.M. Rupley, J.A. Miller, The Chemkin Thermodynamic Data Base, Sandia Report SAND87-8215, Sandia National Laboratories, Livermore, California, 1991 + As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K + """, +) + +entry( + index = 18, + label = "HSO", + molecule = +""" +multiplicity 2 +1 S u1 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,700,1000,1300,2000],'K'), + Cpdata = ([36.15,38.6,41.4,45.8,50.1,52.7,55.6],'J/(mol*K)'), + H298 = (-5.2,'kcal/mol','+|-',0.5), + S298 = (57.65,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + A. Goumri, D. Laakso, J‐D R. Rocha, C.E. Smith, P. Marshall + The Journal of Chemical Physics 102, 161 (1995) + doi: 10.1063/1.469387 + Table V. + Cp(200K) = 33.7; Cp(300K) interpolated + H298 is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 + """, +) + +entry( + index = 19, + label = "HOS", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,700,1000,1300,2000],'K'), + Cpdata = ([36.85,39.6,42.0,45.3,48.6,50.9,54.2],'J/(mol*K)'), + H298 = (-1.6,'kcal/mol','+|-',0.5), + S298 = (57.48,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + A. Goumri, D. Laakso, J‐D R. Rocha, C.E. Smith, P. Marshall + The Journal of Chemical Physics 102, 161 (1995) + doi: 10.1063/1.469387 + Table VI. + Cp(200K) = 34.1; Cp(300K) interpolated + H298 is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 + """, +) + +entry( + index = 20, + label = "HSS", + molecule = +""" +multiplicity 2 +1 S u1 p1 c0 {2,D} {3,S} +2 S u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.62,10.30,10.80,11.19,11.80,12.26,12.98],'cal/(mol*K)'), + H298 = (25.0,'kcal/mol','+|-',0.5), + S298 = (60.95,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + Taken from the SulfurGlarborgH2S library with comment: + Zhou - K. Sendt, B.S. Haynes, J. Phys. Chem. A 109 (2005) 8180 to 8186; + K. Sendt, M. Jazbec, B.S. Haynes, Proc. Combust. Inst. 29 (2003) 2439-2446. + 25.84 60.94 + H298 is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 + """, +) + +entry( + index = 21, + label = "HSSH", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.63,12.90,13.84,14.57,15.73,16.62,18.02],'cal/(mol*K)'), + H298 = (3.70,'kcal/mol','+|-',0.5), + S298 = (61.62,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + Taken from the SulfurGlarborgH2S library with comment: + Zhou - K. Sendt, B.S. Haynes, J. Phys. Chem. A 109 (2005) 8180 to 8186; + K. Sendt, M. Jazbec, B.S. Haynes, Proc. Combust. Inst. 29 (2003) 2439-2446. + 3.70 61.61 + H298 (updated uncertainty) is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 + """, +) + +entry( + index = 22, + label = "HSOH", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([49.66,56.19,60.09,64.27,68.62,71.38,75.68],'J/(mol*K)'), + H298 = (-118.83,'kJ/mol','+|-',4.2), + S298 = (270.4,'J/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + UMP2=full/6-31G+ + A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall + The Journal of Chemical Physics 101, 9405 (1994); doi: http://dx.doi.org/10.1063/1.467971 + As reported by: M.U. Alzueta, R. Bilbao, P. Glarborg, Comb. Flame, 2001, 127(4) 2234-2251, doi: 10.1016/S0010-2180(01)00325-X + H298 is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 + This is significantly different that the value reported by Marshall 1994 (-236.3 kJ/mol), + but in agreement with SulfurGlargotgBozzelli library that took it from a currently untraceable source. + Also in agreement with Table 8 in P.A. Denis, Molecular Physics 2008, 106(21-23), 2557-2567, doi: 10.1080/00268970802603523 + """, +) + +entry( + index = 23, + label = "H2SO", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.53,11.13,12.66,13.95,15.82,17.00,18.44],'cal/(mol*K)'), + H298 = (-12.5,'kcal/mol','+|-',1), + S298 = (57.26,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation + As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K + H298 is taken from Table 7 in P.A. Denis, J. Sulfur Chem. 2008, 29(3-4), 327-352, doi: 10.1080/17415990802047352 + """, +) + +entry( + index = 24, + label = "HSO2", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 S u1 p0 c0 {1,D} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.94,13.68,14.99,15.97,17.28,18.05,18.98],'cal/(mol*K)'), + H298 = (-33.8,'kcal/mol'), + S298 = (63.68,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation + As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K + Also available from: + A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103, 11328-11335, doi: 10.1021/jp9924070; Table 3; MP2=FULL/6-31G(d) + """, +) + +entry( + index = 25, + label = "HOSHO", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 S u0 p1 c0 {1,S} {3,D} {5,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.58,15.84,17.65,19.01,20.82,21.95,23.54],'cal/(mol*K)'), + H298 = (-64.5,'kcal/mol'), + S298 = (64.48,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation + As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K + """, +) + +entry( + index = 26, + label = "HOSO2", + molecule = +""" +multiplicity 2 +1 S u0 p1 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([16.74,18.76,20.13,21.07,22.22,22.94,24.02],'cal/(mol*K)'), + H298 = (-89.4,'kcal/mol','+|-',0.72), + S298 = (70.72,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation + As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K + H298 is calculated at fc-CCSD(T)/cc-pV(T+d)Z and taken from W. Klopper, D.P. Tew, N. Gonzalez-Garcia, M. Olzmann, J. Chem. Phys. 2008, 129, 114308, doi: 10.1063/1.2973637 + """, +) + +# entry( +# index = 27, +# label = "HSOO", +# molecule = +# """ +# multiplicity 2 +# 1 S u0 p2 c0 {2,S} {4,S} +# 2 O u0 p2 c0 {1,S} {3,S} +# 3 O u1 p2 c0 {2,S} +# 4 H u0 p0 c0 {1,S} +# """, +# thermo = ThermoData( +# Tdata = ([300,400,500,700,1000,1300,2500],'K'), +# Cpdata = ([51.7,56.8,60.5,65.6,70.2,72.9,76.0],'J/(mol*K)'), +# H298 = (111.5,'kJ/mol'), +# S298 = (283.0,'J/(mol*K)'), +# ), +# shortDesc = u"""""", +# longDesc = +# u""" +# Table 5 +# MP2=FULL/6-31G(d) +# A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall +# J. Phys. Chem. A, 1999, 103, 11328-11335, doi: 10.1021/jp9924070 +# Also available from the SulfurGlarborgH2S library where H298 is 32.29 kcal/mol (here it is 26.65 kcal/mol). +# Since this library should describe species with trusted thermo, this entry is commented-out until a definite value is obtained. +# """, +# ) + +entry( + index = 28, + label = "HOSO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,700,1000,1300,2500],'K'), + Cpdata = ([53.4,57.1,60.1,64.3,68.3,71.1,74.7],'J/(mol*K)'), + H298 = (-241.4,'kJ/mol'), + S298 = (282.3,'J/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = + u""" + Table 4 + MP2=FULL/6-31G(d) + A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall + J. Phys. Chem. A, 1999, 103, 11328-11335, doi: 10.1021/jp9924070 + also available from: + H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation + As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K + """, +) + +entry( + index = 29, + label = "HSOS", + molecule = +""" +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 S u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.76439, 0.0252802, -0.000110467, 2.55957e-07, -2.17671e-10, 13066.9, 9.29384], + Tmin = (10, 'K'), + Tmax = (362.811, 'K'), + ), + NASAPolynomial( + coeffs = [4.59981, 0.00798713, -5.55392e-06, 1.77626e-09, -2.13294e-13, 13059.5, 6.84355], + Tmin = (362.811, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (108.638, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (78.9875, 'J/(mol*K)'), + ), + shortDesc = u"""UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ""", + longDesc = + u""" + SMILES: SO[S] + + calculated by alongd (xq1112, xc1063) at the UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ level of theory + frequencies calculated at UM06-2x/cc-pVTZ + rotor calculated at ub3lyp/6-311++g(df,pd) + + Thermodynamics for HSOS: + Enthalpy of formation (298 K) = 29.290 kcal/mol + Entropy of formation (298 K) = 69.944 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 13.024 29.316 70.031 8.306 + 400 13.939 30.664 73.905 1.102 + 500 14.732 32.099 77.103 -6.452 + 600 15.398 33.606 79.849 -14.303 + 800 16.409 36.794 84.427 -30.748 + 1000 17.082 40.147 88.166 -48.019 + 1500 17.883 48.926 95.274 -93.985 + 2000 18.194 57.953 100.466 -142.979 + 2400 18.395 65.271 103.801 -183.851 + =========== =========== =========== =========== =========== + """, +) + +entry( + index = 30, + label = "O2ScycOO", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 S u0 p0 c0 {1,D} {3,D} {4,S} {5,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {2,S} {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.93153, 0.00394097, 6.00801e-05, -1.23616e-07, 7.28108e-11, -35195.9, 8.63709], + Tmin = (10, 'K'), + Tmax = (593.33, 'K'), + ), + NASAPolynomial( + coeffs = [4.45657, 0.0166144, -1.29477e-05, 4.4926e-09, -5.7278e-13, -35543.6, 3.97325], + Tmin = (593.33, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (-292.664, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (108.088, 'J/(mol*K)'), + ), + shortDesc = u"""CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ""", + longDesc = + u""" + SMILES: O=S1(=O)OO1 + + calculated by alongd (xq1112, xc1063) at the CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ level of theory + frequencies calculated at M06-2x/cc-pVTZ + (no rotors) + + Thermodynamics for O2ScycOO: + Enthalpy of formation (298 K) = -66.629 kcal/mol + Entropy of formation (298 K) = 67.427 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 15.447 -66.598 67.530 -86.857 + 400 18.030 -64.919 72.343 -93.856 + 500 19.913 -63.016 76.582 -101.307 + 600 21.184 -60.957 80.332 -109.156 + 800 22.907 -56.534 86.682 -125.880 + 1000 23.932 -51.841 91.914 -143.755 + 1500 24.857 -39.581 101.844 -192.346 + 2000 25.179 -27.074 109.037 -245.149 + 2400 25.544 -16.931 113.660 -289.714 + =========== =========== =========== =========== =========== + """, +) + +entry( + index = 31, + label = "cycOOS", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {1,S} {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [4.05319, -0.00458038, 4.32509e-05, -7.36568e-08, 3.97671e-11, 19631.5, 7.5508], + Tmin = (10, 'K'), + Tmax = (616.814, 'K'), + ), + NASAPolynomial( + coeffs = [3.74301, 0.00630752, -4.81298e-06, 1.62255e-09, -2.00437e-13, 19500.9, 7.52857], + Tmin = (616.814, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (163.223, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (58.2013, 'J/(mol*K)'), + ), + shortDesc = u"""CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ""", + longDesc = + u""" + SMILES: O1OS1 + + calculated by alongd (xq1119, xc1070) at the CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ level of theory + frequencies calculated at M06-2x/cc-pVTZ + + Thermodynamics for cycOOS: + Enthalpy of formation (298 K) = 41.515 kcal/mol + Entropy of formation (298 K) = 60.861 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 9.747 41.534 60.926 23.256 + 400 10.821 42.564 63.882 17.011 + 500 11.633 43.689 66.389 10.495 + 600 12.160 44.881 68.560 3.745 + 800 12.832 47.385 72.158 -10.341 + 1000 13.234 49.996 75.069 -25.073 + 1500 13.585 56.727 80.522 -64.057 + 2000 13.671 63.540 84.442 -105.344 + 2400 13.788 69.031 86.945 -139.636 + =========== =========== =========== =========== =========== + """, +) + +entry( + index = 32, + label = "cycOOSS", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {1,S} {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.93391, 0.00383934, 4.67573e-05, -1.03421e-07, 6.33246e-11, 27935.9, 9.35695], + Tmin = (10, 'K'), + Tmax = (591.303, 'K'), + ), + NASAPolynomial( + coeffs = [5.28612, 0.0101553, -8.49195e-06, 3.09661e-09, -4.09322e-13, 27505.6, 1.2579], + Tmin = (591.303, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (232.245, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (83.1447, 'J/(mol*K)'), + ), + shortDesc = u"""CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ""", + longDesc = + u""" + SMILES: O1OSS1 + + calculated by alongd (xq1118, xc1069) at the CCSD(T)-F12a/cc-pVTZ-f12//M06-2x/cc-pVTZ level of theory + frequencies calculated at M06-2x/cc-pVTZ + + Thermodynamics for cycOOSS: + Enthalpy of formation (298 K) = 58.656 kcal/mol + Entropy of formation (298 K) = 67.966 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 13.939 58.684 68.059 38.267 + 400 15.804 60.176 72.338 31.241 + 500 17.036 61.824 76.009 23.819 + 600 17.762 63.566 79.185 16.056 + 800 18.667 67.218 84.430 -0.327 + 1000 19.150 71.005 88.654 -17.649 + 1500 19.457 80.688 96.502 -64.065 + 2000 19.579 90.438 102.111 -113.784 + 2400 19.817 98.317 105.702 -155.367 + =========== =========== =========== =========== =========== + """, +) + +entry( + index = 33, + label = "H2SO4", + molecule = +""" +1 S u0 p0 c0 {2,D} {3,D} {4,S} {5,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {1,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.53388,0.0310348,-4.10422e-05,2.95752e-08,-8.81459e-12,-90545.9,3.93961], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.3355,0.00560829,-1.94574e-06,3.07136e-10,-1.8111e-14,-92108.7,-29.6094], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 8/03""", + longDesc = + u""" + Taken from the BurcatNS library + 7664-93-9 + H2SO4 SULFURIC ACID SIGMA=2 STATWT=1 IAIBIC=4669.95E-117 NU=3563,1216,1136, + 831,548,420,355,3567,1452,1157,882,558,475, Ir=0.8097 HF0=-720.8+/-2 KJ + HF298=-732.7 kJ REF=Dorofeeva et al JPCRD 32 (2003),879 Max Lst Sq Error + Cp @ 6000 K 0.25%. Calculated from original tables. + """, +) From bbd90e8450ae88269f78794bc7b09d3948f98f1f Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 20 Mar 2018 16:15:44 -0400 Subject: [PATCH 32/37] Added thermo entries to primaryNS library Calculated at the CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p) level of theory: HSOO, H2SO4, HSO2OO, HSO3, HOSO3, SO4(T), HSOOH --- input/thermo/libraries/primaryNS.py | 437 +++++++++++++++++++++++++--- 1 file changed, 397 insertions(+), 40 deletions(-) diff --git a/input/thermo/libraries/primaryNS.py b/input/thermo/libraries/primaryNS.py index 0a1b66bbf9..ee43bdc72d 100644 --- a/input/thermo/libraries/primaryNS.py +++ b/input/thermo/libraries/primaryNS.py @@ -778,34 +778,64 @@ """, ) -# entry( -# index = 27, -# label = "HSOO", -# molecule = -# """ -# multiplicity 2 -# 1 S u0 p2 c0 {2,S} {4,S} -# 2 O u0 p2 c0 {1,S} {3,S} -# 3 O u1 p2 c0 {2,S} -# 4 H u0 p0 c0 {1,S} -# """, -# thermo = ThermoData( -# Tdata = ([300,400,500,700,1000,1300,2500],'K'), -# Cpdata = ([51.7,56.8,60.5,65.6,70.2,72.9,76.0],'J/(mol*K)'), -# H298 = (111.5,'kJ/mol'), -# S298 = (283.0,'J/(mol*K)'), -# ), -# shortDesc = u"""""", -# longDesc = -# u""" -# Table 5 -# MP2=FULL/6-31G(d) -# A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall -# J. Phys. Chem. A, 1999, 103, 11328-11335, doi: 10.1021/jp9924070 -# Also available from the SulfurGlarborgH2S library where H298 is 32.29 kcal/mol (here it is 26.65 kcal/mol). -# Since this library should describe species with trusted thermo, this entry is commented-out until a definite value is obtained. -# """, -# ) +entry( + index=27, + label="HSOO", + molecule= + """ + multiplicity 2 + 1 S u0 p2 c0 {2,S} {4,S} + 2 O u0 p2 c0 {1,S} {3,S} + 3 O u1 p2 c0 {2,S} + 4 H u0 p0 c0 {1,S} + """, + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.86474, 0.0135584, -2.40972e-05, 2.93163e-08, -1.55426e-11, 14275.4, 9.88043], + Tmin = (10, 'K'), + Tmax = (448.899, 'K'), + ), + NASAPolynomial( + coeffs = [4.48696, 0.00801407, -5.57065e-06, 1.8022e-09, -2.19497e-13, 14219.5, 7.37697], + Tmin = (448.899, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (118.694, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (78.9875, 'J/(mol*K)'), + ), + shortDesc=u"""CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p)""", + longDesc= + u""" + SMILES: SO[O] + + calculated by alongd (xq1174, xc1086) at the CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + rotor calculated at B3LYP/6-311G(2d,pd) + + Thermodynamics for HSOO: + Enthalpy of formation (298 K) = 31.531 kcal/mol + Entropy of formation (298 K) = 69.744 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 12.776 31.557 69.830 10.608 + 400 13.733 32.884 73.641 3.427 + 500 14.532 34.298 76.794 -4.099 + 600 15.204 35.786 79.504 -11.917 + 800 16.227 38.935 84.028 -28.287 + 1000 16.917 42.255 87.728 -45.473 + 1500 17.776 50.965 94.780 -91.205 + 2000 18.159 59.955 99.950 -139.944 + 2400 18.412 67.271 103.283 -180.610 + =========== =========== =========== =========== =========== + """, +) entry( index = 28, @@ -1083,20 +1113,347 @@ """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.53388,0.0310348,-4.10422e-05,2.95752e-08,-8.81459e-12,-90545.9,3.93961], Tmin=(200,'K'), Tmax=(1000,'K')), - NASAPolynomial(coeffs=[11.3355,0.00560829,-1.94574e-06,3.07136e-10,-1.8111e-14,-92108.7,-29.6094], Tmin=(1000,'K'), Tmax=(6000,'K')), + NASAPolynomial( + coeffs = [3.82425, 0.0119047, 0.000109424, -3.15925e-07, 2.47803e-10, -91732.6, 8.87386], + Tmin = (10, 'K'), + Tmax = (471.056, 'K'), + ), + NASAPolynomial( + coeffs = [7.04982, 0.0173189, -1.22766e-05, 4.15079e-09, -5.29527e-13, -92400.4, -8.12269], + Tmin = (471.056, 'K'), + Tmax = (3000, 'K'), + ), ], - Tmin = (200,'K'), - Tmax = (6000,'K'), + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (-762.735, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (153.818, 'J/(mol*K)'), ), - shortDesc = u"""T 8/03""", - longDesc = + shortDesc=u"""UCCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p)""", + longDesc= + u""" + SMILES: OS(=O)(=O)O + + calculated by alongd (xq1173, xc1085) at the UCCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + rotors calculated at B3LYP/6-311G(2d,pd) + + Thermodynamics for H2SO4: + Enthalpy of formation (298 K) = -178.065 kcal/mol + Entropy of formation (298 K) = 73.067 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 21.305 -178.022 73.210 -199.985 + 400 24.281 -175.730 79.784 -207.643 + 500 26.084 -173.206 85.408 -215.910 + 600 27.522 -170.524 90.294 -224.700 + 800 29.721 -164.786 98.533 -243.612 + 1000 31.226 -158.681 105.337 -264.018 + 1500 33.254 -142.490 118.439 -320.149 + 2000 34.409 -125.564 128.170 -381.904 + 2400 35.202 -111.636 134.517 -434.476 + =========== =========== =========== =========== =========== + """, +) + +entry( + index=34, + label="HSO2OO", + molecule= + """ +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 S u0 p0 c0 {1,D} {3,S} {4,D} {5,S} +3 H u0 p0 c0 {2,S} +4 O u0 p2 c0 {2,D} +5 O u0 p2 c0 {2,S} {6,S} +6 O u1 p2 c0 {5,S} + """, + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.79167, 0.0166396, 5.60531e-05, -1.97213e-07, 1.66845e-10, -28503.7, 11.2581], + Tmin = (10, 'K'), + Tmax = (449.043, 'K'), + ), + NASAPolynomial( + coeffs = [5.95215, 0.0173632, -1.30682e-05, 4.43954e-09, -5.57766e-13, -28899, 0.323081], + Tmin = (449.043, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (-237.008, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (128.874, 'J/(mol*K)'), + ), + shortDesc=u"""CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p)""", + longDesc= + u""" + SMILES: [O]O[SH](=O)=O + + calculated by alongd (xq1167, xc1079) at the CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + rotor calculated at B3LYP/6-311G(2d,pd) + + Thermodynamics for HSO2OO: + Enthalpy of formation (298 K) = -52.563 kcal/mol + Entropy of formation (298 K) = 77.295 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 19.584 -52.524 77.426 -75.752 + 400 21.990 -50.436 83.416 -83.803 + 500 23.621 -48.152 88.506 -92.405 + 600 24.944 -45.722 92.933 -101.482 + 800 26.874 -40.526 100.394 -120.841 + 1000 28.077 -35.021 106.531 -141.552 + 1500 29.318 -20.602 118.207 -197.912 + 2000 29.803 -5.820 126.709 -259.237 + 2400 30.240 6.189 132.181 -311.046 + =========== =========== =========== =========== =========== + """, +) + +entry( + index=35, + label="HSO3", + molecule= + """ +multiplicity 2 +1 S u0 p0 c0 {2,S} {3,D} {4,D} {5,S} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +5 O u1 p2 c0 {1,S} + """, + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.92255, 0.0129065, -8.44739e-07, -8.83705e-09, 4.38872e-12, -16579, 8.38917], + Tmin = (10, 'K'), + Tmax = (957.734, 'K'), + ), + NASAPolynomial( + coeffs = [6.26213, 0.00958261, -5.73674e-06, 1.59724e-09, -1.69777e-13, -17322.8, -4.34062], + Tmin = (957.734, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (-137.825, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (108.088, 'J/(mol*K)'), + ), + shortDesc=u"""CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p)""", + longDesc= u""" - Taken from the BurcatNS library - 7664-93-9 - H2SO4 SULFURIC ACID SIGMA=2 STATWT=1 IAIBIC=4669.95E-117 NU=3563,1216,1136, - 831,548,420,355,3567,1452,1157,882,558,475, Ir=0.8097 HF0=-720.8+/-2 KJ - HF298=-732.7 kJ REF=Dorofeeva et al JPCRD 32 (2003),879 Max Lst Sq Error - Cp @ 6000 K 0.25%. Calculated from original tables. + SMILES: [O][SH](=O)=O + + calculated by alongd (xq1168, xc1080) at the CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + + Thermodynamics for HSO3: + Enthalpy of formation (298 K) = -29.530 kcal/mol + Entropy of formation (298 K) = 68.510 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 14.935 -29.500 68.610 -50.083 + 400 16.885 -27.906 73.180 -57.178 + 500 18.549 -26.132 77.132 -64.698 + 600 19.916 -24.207 80.639 -72.590 + 800 21.820 -20.016 86.654 -89.339 + 1000 22.923 -15.533 91.652 -107.184 + 1500 24.362 -3.655 101.264 -155.551 + 2000 24.923 8.686 108.361 -208.035 + 2400 25.166 18.707 112.927 -252.319 + =========== =========== =========== =========== =========== + """, +) + +entry( + index=36, + label="HOSO3", + molecule= + """ +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 S u0 p0 c0 {1,S} {3,D} {4,D} {5,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,D} +5 O u0 p2 c0 {2,S} {6,S} +6 H u0 p0 c0 {5,S} + """, + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.85754, 0.0099495, 8.51696e-05, -2.46189e-07, 1.94906e-10, -63517.7, 11.0751], + Tmin = (10, 'K'), + Tmax = (458.746, 'K'), + ), + NASAPolynomial( + coeffs = [5.63474, 0.0171977, -1.28996e-05, 4.40463e-09, -5.5626e-13, -63920.1, 1.27755], + Tmin = (458.746, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (-528.134, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (128.874, 'J/(mol*K)'), + ), + shortDesc=u"""CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p)""", + longDesc= + u""" + SMILES: [O]S(=O)(=O)O + + calculated by alongd (xq1170, xc1082) at the CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + rotor calculated at B3LYP/6-311G(2d,pd) + + Thermodynamics for HOSO3: + Enthalpy of formation (298 K) = -122.350 kcal/mol + Entropy of formation (298 K) = 75.536 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 18.758 -122.313 75.661 -145.011 + 400 21.259 -120.302 81.428 -152.873 + 500 22.902 -118.090 86.357 -161.269 + 600 24.222 -115.732 90.653 -170.124 + 800 26.161 -110.679 97.907 -189.005 + 1000 27.386 -105.315 103.887 -209.202 + 1500 28.729 -91.218 115.300 -264.169 + 2000 29.349 -76.697 123.651 -324.000 + 2400 29.892 -64.849 129.050 -374.569 + =========== =========== =========== =========== =========== + """, +) + +entry( + index=37, + label="SO4(T)", + molecule= + """ +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 S u0 p0 c0 {1,S} {3,D} {4,D} {5,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,D} +5 O u1 p2 c0 {2,S} + """, + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.87898, 0.00756363, 7.69807e-05, -1.95254e-07, 1.34821e-10, -32083.1, 9.11986], + Tmin = (10, 'K'), + Tmax = (532.188, 'K'), + ), + NASAPolynomial( + coeffs = [6.41676, 0.0136579, -1.11352e-05, 3.99257e-09, -5.21782e-13, -32709.7, -4.87131], + Tmin = (532.188, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (-266.792, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (108.088, 'J/(mol*K)'), + ), + shortDesc=u"""CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p)""", + longDesc= + u""" + SMILES: [O]S(=O)(=O)[O] + + calculated by alongd (xq1171, xc1083) at the CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + + Thermodynamics for SO4(T): + Enthalpy of formation (298 K) = -60.081 kcal/mol + Entropy of formation (298 K) = 70.415 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 17.679 -60.046 70.533 -81.206 + 400 20.223 -58.141 75.995 -88.539 + 500 21.711 -56.037 80.684 -96.379 + 600 22.649 -53.817 84.729 -104.654 + 800 23.940 -49.147 91.438 -122.297 + 1000 24.662 -44.279 96.866 -141.145 + 1500 25.203 -31.767 107.005 -192.274 + 2000 25.404 -19.124 114.278 -247.680 + 2400 25.712 -8.902 118.937 -294.349 + =========== =========== =========== =========== =========== + """, +) + +entry( + index=37, + label="HSOOH", + molecule= + """ +1 S u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + """, + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.84407, 0.0150566, 5.35225e-05, -3.37418e-07, 4.77338e-10, -5883.48, 7.95668], + Tmin = (10, 'K'), + Tmax = (278.49, 'K'), + ), + NASAPolynomial( + coeffs = [5.11563, 0.0116763, -8.43568e-06, 2.80455e-09, -3.4898e-13, -6012.02, 2.41143], + Tmin = (278.49, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (-48.9027, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (99.7737, 'J/(mol*K)'), + ), + shortDesc=u"""CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p)""", + longDesc= + u""" + SMILES: [O]S(=O)(=O)[O] + + calculated by alongd (xq1175, xc1087) at the CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + rotors calculated at B3LYP/6-311G(2d,pd) + + Thermodynamics for HSOOH: + Enthalpy of formation (298 K) = -8.025 kcal/mol + Entropy of formation (298 K) = 68.926 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 15.763 -7.993 69.031 -28.702 + 400 17.104 -6.348 73.755 -35.850 + 500 18.230 -4.580 77.696 -43.428 + 600 19.167 -2.708 81.105 -51.371 + 800 20.569 1.275 86.825 -68.185 + 1000 21.485 5.487 91.521 -86.034 + 1500 22.552 16.547 100.475 -134.166 + 2000 23.008 27.943 107.029 -186.115 + 2400 23.332 37.213 111.253 -229.795 + =========== =========== =========== =========== =========== """, ) From 8a610de63717489518e9a987cbfa6b8986b2ed2d Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 27 Mar 2018 13:55:20 -0400 Subject: [PATCH 33/37] Rewording to [Green2014] in primaryNitrogenLibrary --- .../libraries/primaryNitrogenLibrary/reactions.py | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 6b76bf7b6f..918ea81d06 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -3970,9 +3970,7 @@ u""" This is the RTS reaction from [Green2014] -In that paper its rate was fitted to agree with experimental results. - -Here, the rate was established as follows: +Here, the rate was estimated as follows: The A factor is taken from the reaction C2H5ONO <=> C2H5O + NO The latter is given in reverse in the Nitrogen_Glarborg_Zhang_et_al library: @@ -3999,8 +3997,8 @@ Ea = H(NO) + H(C2H5O) - H(CH3CH2ONO) (values taken at 1000 K) Ea = 26.93 + 14.52 - (-0.31) = 41.76 kcal/mol -This is in close agreement with the rate reported by [Green2014]: -K(T) = 1.0E+16 * exp(42 kcal/mol / RT) cm3/mol*s +This is in agreement with the rate reported by [Green2014] (probably estimated similarly):: +K(T) = 1.0E+16 * exp(-42 kcal/mol / RT) cm3/mol*s """, ) From 79ff3253f03c98fbfdff5a48cc1d6569ebab1c6c Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 27 Mar 2018 13:57:03 -0400 Subject: [PATCH 34/37] Added the HSO2=HSO+O rxn to primarySulfurLibrary --- .../primarySulfurLibrary/reactions.py | 45 +++++++++++++++++++ 1 file changed, 45 insertions(+) diff --git a/input/kinetics/libraries/primarySulfurLibrary/reactions.py b/input/kinetics/libraries/primarySulfurLibrary/reactions.py index 96029148a6..5ae48eb872 100644 --- a/input/kinetics/libraries/primarySulfurLibrary/reactions.py +++ b/input/kinetics/libraries/primarySulfurLibrary/reactions.py @@ -476,6 +476,51 @@ """, ) +entry( + index = 77, + label = "HSO2 <=> HSO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.02e+13, 's^-1'), n=0, Ea=(88, 'kcal/mol'), T0=(1, 'K')), + shortDesc = u"""estimated by alongd""", + longDesc = +u""" +The rate was estimated as follows: + +The A factor is taken from the reaction HSO2 <=> SO2 + H +which is taken from [Pilling2006] where the reverse reaction SO2 + H <=> HSO2 (k1) and Keq are given. +(k1 high-P): 3.76e+07 * T^1.59 * exp(-2472 cal/mol / RT), cm^3/mol*s (originally fitted only in 200-1000K) +(Keq,1): 4.72e-02 * T^0.28 * exp(-16273 cal/mol / RT), cm^3/mol +High-P limit k(-1) is calculated and fitted here into a two parameter Arrhenius form: +(k-1, highP): 2.02e+13 * exp(-11963 cal/mol / RT), s^-1 +A = 2.02e+13 s^-1 + +The Ea is taken as the bond energy of S=O in HSO2: +Ea = H(HSO) + H(O) - H(HSO2) (values taken at 1000 K) +Ea = 2.19 + 63.12 - (-22.66) =~ 88.0 kcal/mol + +k(T) = 2.02e+13 * exp(88 kcal/mol / RT) cm3/mol*s + +Also available in reverse from the GlarborgH2S library (doi: 10.1002/kin.21055): + entry( + index = 86, + label = "HSO + O <=> HSO2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.1e+19, 'cm^6/(mol^2*s)'), + n = -1.73, + Ea = (-50, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = u"P Glarborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790", + The source P Glarborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 + directs to ref 35 in that paper which could not be found. +) +""", +) + entry( index = 23, label = "SO2 + CO <=> SO + CO2", From e1b6febf5d813a3096af75d737fbdef9625baf43 Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 27 Apr 2018 13:47:17 -0400 Subject: [PATCH 35/37] Corrected s^-1 units in N_D&B kinetic family Should be `s^-1`, not `1/s`. The latter results in a `KeyError: '1/s'` when these reactions are searched for on the website --- .../Nitrogen_Dean_and_Bozzelli/reactions.py | 26 +++++++++---------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py b/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py index e7d2ac83bd..ee15fc4c8d 100644 --- a/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py +++ b/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py @@ -1420,17 +1420,17 @@ PDepArrhenius( pressures = ([0.1, 1, 10], 'atm'), arrhenius = [ - Arrhenius(A=(5.6e+36, '1/s'), n=-7.75, Ea=(70250.4, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(1.8e+40, '1/s'), n=-8.41, Ea=(73390, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(3.1e+41, '1/s'), n=-8.42, Ea=(76043, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.6e+36, 's^-1'), n=-7.75, Ea=(70250.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+40, 's^-1'), n=-8.41, Ea=(73390, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.1e+41, 's^-1'), n=-8.42, Ea=(76043, 'cal/mol'), T0=(1, 'K')), ], ), PDepArrhenius( pressures = ([0.1, 1, 10], 'atm'), arrhenius = [ - Arrhenius(A=(1.6e+37, '1/s'), n=-7.94, Ea=(70757, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(2.6e+40, '1/s'), n=-8.53, Ea=(72923, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(1.3e+44, '1/s'), n=-9.22, Ea=(77076, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+37, 's^-1'), n=-7.94, Ea=(70757, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.6e+40, 's^-1'), n=-8.53, Ea=(72923, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+44, 's^-1'), n=-9.22, Ea=(77076, 'cal/mol'), T0=(1, 'K')), ], ), ], @@ -1448,9 +1448,9 @@ kinetics = PDepArrhenius( pressures = ([0.1, 1, 10], 'atm'), arrhenius = [ - Arrhenius(A=(9.2e+38, '1/s'), n=-9.01, Ea=(67726, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(2e+41, '1/s'), n=-9.38, Ea=(68452, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(1.3e+45, '1/s'), n=-10.13, Ea=(70757, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.2e+38, 's^-1'), n=-9.01, Ea=(67726, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+41, 's^-1'), n=-9.38, Ea=(68452, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+45, 's^-1'), n=-10.13, Ea=(70757, 'cal/mol'), T0=(1, 'K')), ], ), longDesc = @@ -1561,8 +1561,8 @@ PDepArrhenius( pressures = ([0.1, 1, 10], 'atm'), arrhenius = [ - Arrhenius(A=(5.9e+32, '1/s'), n=-6.99, Ea=(51791.1, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(9.6e+35, '1/s'), n=-5.57, Ea=(54841.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.9e+32, 's^-1'), n=-6.99, Ea=(51791.1, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.6e+35, 's^-1'), n=-5.57, Ea=(54841.2, 'cal/mol'), T0=(1, 'K')), Arrhenius( A = (5e+36, 'cm^3/(mol*s)'), n = -7.43, @@ -1574,8 +1574,8 @@ PDepArrhenius( pressures = ([0.1, 1, 10], 'atm'), arrhenius = [ - Arrhenius(A=(7.2e+28, '1/s'), n=-7.77, Ea=(50757.9, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(3.2e+31, '1/s'), n=-6.22, Ea=(52318, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.2e+28, 's^-1'), n=-7.77, Ea=(50757.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.2e+31, 's^-1'), n=-6.22, Ea=(52318, 'cal/mol'), T0=(1, 'K')), Arrhenius( A = (5.1e+33, 'cm^3/(mol*s)'), n = -6.52, From fb9b1496027c30f3bf393a90e6c39e0f064b68cc Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 2 May 2018 23:28:33 -0400 Subject: [PATCH 36/37] Update RMG-database version number to 2.1.9 --- meta.yaml | 2 +- setup.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/meta.yaml b/meta.yaml index 2d6d463939..09f7bb47d8 100644 --- a/meta.yaml +++ b/meta.yaml @@ -1,7 +1,7 @@ # For conda build package: name: rmgdatabase - version: "2.1.8" + version: "2.1.9" source: path: . diff --git a/setup.py b/setup.py index 61a75df4b6..ca7dfba917 100644 --- a/setup.py +++ b/setup.py @@ -44,7 +44,7 @@ # Initiate the build and/or installation setup(name='RMG-database', - version='2.1.8', + version='2.1.9', description='Reaction Mechanism Generator Database', author='William H. Green and the RMG Team', author_email='rmg_dev@mit.edu', From 28e7df371252144741ead8b801dad7c1d21dbf1b Mon Sep 17 00:00:00 2001 From: Max Liu Date: Tue, 15 May 2018 16:59:09 -0400 Subject: [PATCH 37/37] Use git info in meta.yaml for conda packaging --- meta.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/meta.yaml b/meta.yaml index 09f7bb47d8..cd69244fad 100644 --- a/meta.yaml +++ b/meta.yaml @@ -1,13 +1,13 @@ # For conda build package: name: rmgdatabase - version: "2.1.9" + version: {{ environ.get('GIT_DESCRIBE_TAG', '') }} source: path: . build: - number: 1 + number: {{ environ.get('GIT_DESCRIBE_NUMBER', 0) }} requirements: build: