From 94ac62c225bdf6a37b4487456c0372a7d939478b Mon Sep 17 00:00:00 2001 From: Sevy Harris Date: Mon, 23 Aug 2021 11:14:48 -0400 Subject: [PATCH] generated tree for Birad_R_Recombination --- .../families/Birad_R_Recombination/groups.py | 905 ++---------------- .../families/Birad_R_Recombination/rules.py | 199 +++- .../training/dictionary.txt | 70 +- .../training/reactions.py | 87 +- 4 files changed, 323 insertions(+), 938 deletions(-) diff --git a/input/kinetics/families/Birad_R_Recombination/groups.py b/input/kinetics/families/Birad_R_Recombination/groups.py index 10073461f9..666c5e72ca 100644 --- a/input/kinetics/families/Birad_R_Recombination/groups.py +++ b/input/kinetics/families/Birad_R_Recombination/groups.py @@ -2,17 +2,22 @@ # encoding: utf-8 name = "Birad_R_Recombination/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ This reaction family is reserved for recombination of O_atom, S_atom, N_R_birad (triplets only). The forbidden groups at the bottom prevent it from reacting with other forms of O, S, NH. """ -template(reactants=["Y_rad", "Birad"], products=["YOS."], ownReverse=False) +template(reactants=["Root"], products=["YOS."], ownReverse=False) reverse = "ROS_Bond_Dissociation" reversible = True +reactantNum = 2 +productNum = 1 + +autoGenerated = True + recipe(actions=[ ['FORM_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*1', '1'], @@ -21,934 +26,166 @@ entry( index = 0, - label = "Y_rad", + label = "Root", group = """ -1 *1 R u1 +1 *2 R!H u2 +2 *1 R u1 """, kinetics = None, ) entry( index = 1, - label = "Birad", + label = "Root_2R->H", group = """ 1 *2 R!H u2 +2 *1 H u1 """, kinetics = None, ) entry( index = 2, - label = "H_rad", + label = "Root_2R->H_1R!H->N", group = """ -1 *1 H u1 +1 *2 N u2 +2 *1 H u1 """, kinetics = None, ) entry( index = 3, - label = "Ct_rad", + label = "Root_2R->H_N-1R!H->N", group = """ -1 *1 C u1 {2,T} -2 C u0 {1,T} +1 *2 [O,S] u2 +2 *1 H u1 """, kinetics = None, ) entry( index = 4, - label = "O_rad", + label = "Root_2R->H_N-1R!H->N_1OS->O", group = """ -1 *1 O u1 {2,S} -2 R u0 {1,S} +1 *2 O u2 r0 +2 *1 H u1 r0 """, kinetics = None, ) entry( index = 5, - label = "O_pri_rad", + label = "Root_2R->H_N-1R!H->N_N-1OS->O", group = """ -1 *1 O u1 {2,S} -2 H u0 {1,S} +1 *2 S u2 r0 +2 *1 H u1 r0 """, kinetics = None, ) entry( index = 6, - label = "O_sec_rad", + label = "Root_N-2R->H", group = """ -1 *1 O u1 {2,S} -2 R!H u0 {1,S} +1 *2 R!H u2 +2 *1 [C,N,P,Si,F,I,Br,Cl,O,S] u1 """, kinetics = None, ) entry( index = 7, - label = "O_rad/NonDe", + label = "Root_N-2R->H_1R!H->S", group = """ -1 *1 O u1 {2,S} -2 [Cs,O,S] u0 {1,S} +1 *2 S u2 +2 *1 [C,N,P,Si,F,I,Br,Cl,O,S] u1 """, kinetics = None, ) entry( index = 8, - label = "O_rad/OneDe", + label = "Root_N-2R->H_N-1R!H->S", group = """ -1 *1 O u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *2 [N,O] u2 +2 *1 [C,N,P,Si,F,I,Br,Cl,O,S] u1 """, kinetics = None, ) entry( index = 9, - label = "S_rad", + label = "Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi", group = """ -1 *1 S u1 {2,S} -2 R u0 {1,S} +1 *2 [N,O] u2 +2 *1 [C,N,P,Si,F,I,Br,Cl,O,S] u1 {3,S} +3 R!H ux {2,S} """, kinetics = None, ) entry( index = 10, - label = "S_pri_rad", + label = "Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi_1NO->N", group = """ -1 *1 S u1 {2,S} -2 H u0 {1,S} +1 *2 N u2 r0 +2 *1 [C,N,P,Si,F,I,Br,Cl,O,S] u1 r0 {3,S} +3 R!H ux {2,S} """, kinetics = None, ) entry( index = 11, - label = "S_sec_rad", + label = "Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi_N-1NO->N", group = """ -1 *1 S u1 {2,S} -2 R!H u0 {1,S} +1 *2 O u2 r0 +2 *1 [C,N,P,Si,F,I,Br,Cl,O,S] u1 r0 {3,S} +3 R!H ux {2,S} """, kinetics = None, ) entry( index = 12, - label = "S_rad/NonDe", - group = -""" -1 *1 S u1 {2,S} -2 [Cs,O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 13, - label = "S_rad/OneDe", - group = -""" -1 *1 S u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 14, - label = "Cd_rad", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 15, - label = "Cd_pri_rad", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 16, - label = "Cd_sec_rad", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 17, - label = "Cd_rad/NonDe", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cs,O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 18, - label = "Cd_rad/OneDe", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 19, - label = "Cb_rad", + label = "Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_N-Sp-3R!H-2BrCClFINOPSSi", group = """ -1 *1 Cb u1 {2,B} {3,B} -2 [Cb,Cbf] u0 {1,B} -3 [Cb,Cbf] u0 {1,B} -""", - kinetics = None, -) - -entry( - index = 20, - label = "CO_rad", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 21, - label = "CO_pri_rad", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 22, - label = "CO_sec_rad", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 23, - label = "CO_rad/NonDe", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cs,O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 24, - label = "CO_rad/OneDe", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 25, - label = "CS_rad", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 26, - label = "CS_pri_rad", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 27, - label = "CS_sec_rad", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 28, - label = "CS_rad/NonDe", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 [Cs,O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 29, - label = "CS_rad/OneDe", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 30, - label = "Cs_rad", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 31, - label = "C_methyl", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 32, - label = "C_pri_rad", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 33, - label = "C_rad/H2/Cs", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 34, - label = "C_rad/H2/Cd", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cd u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 35, - label = "C_rad/H2/Ct", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Ct u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 36, - label = "C_rad/H2/Cb", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cb u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 37, - label = "C_rad/H2/CO", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 CO u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 38, - label = "C_rad/H2/CS", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 CS u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 39, - label = "C_rad/H2/O", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 40, - label = "C_rad/H2/S", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 S u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 41, - label = "C_sec_rad", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 42, - label = "C_rad/H/NonDeC", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 43, - label = "C_rad/H/NonDeO", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 44, - label = "C_rad/H/CsO", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 O u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 45, - label = "C_rad/H/O2", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 O u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 46, - label = "C_rad/H/NonDeS", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 [Cs,O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 47, - label = "C_rad/H/OneDe", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 48, - label = "C_rad/H/OneDeC", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 49, - label = "C_rad/H/OneDeO", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 50, - label = "C_rad/H/OneDeS", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 S u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 51, - label = "C_rad/H/TwoDe", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 52, - label = "C_ter_rad", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 53, - label = "C_rad/NonDeC", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cs,O,S] u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 54, - label = "C_rad/Cs3", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 55, - label = "C_rad/NDMustO", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 O u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 56, - label = "C_rad/OneDe", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 57, - label = "C_rad/Cs2", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 58, - label = "C_rad/ODMustO", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O u0 {1,S} -4 [Cs,O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 59, - label = "C_rad/TwoDe", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 60, - label = "C_rad/Cs", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 61, - label = "C_rad/TDMustO", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 62, - label = "C_rad/ThreeDe", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 63, - label = "O_birad", - group = -""" -1 *2 O u2 p2 -""", - kinetics = None, -) - -entry( - index = 64, - label = "S_birad", - group = -""" -1 *2 S u2 p2 -""", - kinetics = None, -) - -entry( - index = 65, - label = "N_R_birad", - group = -""" -1 *2 N u2 p1 -""", - kinetics = None, -) - -entry( - index = 66, - label = "N_birad/H", - group = -""" -1 *2 N u2 p1 {2,S} -2 H u0 p0 {1,S} -""", - kinetics = None, -) - -entry( - index = 67, - label = "N_birad/C", - group = -""" -1 *2 N u2 p1 {2,S} -2 C ux {1,S} -""", - kinetics = None, -) - -entry( - index = 68, - label = "N_birad/O", - group = -""" -1 *2 N u2 p1 {2,S} -2 O ux {1,S} -""", - kinetics = None, -) - -entry( - index = 69, - label = "N_birad/N", - group = -""" -1 *2 N u2 p1 {2,S} -2 N ux {1,S} -""", - kinetics = None, -) - -entry( - index = 70, - label = "N_birad/S", - group = -""" -1 *2 N u2 p1 {2,S} -2 S ux {1,S} +1 *2 [N,O] u2 +2 *1 [C,N,P,Si,F,I,Br,Cl,O,S] u1 {3,[B,D,T,Q]} +3 R!H u0 r0 {2,[B,D,T,Q]} """, kinetics = None, ) tree( """ -L1: Y_rad - L2: H_rad - L2: Ct_rad - L2: O_rad - L3: O_pri_rad - L3: O_sec_rad - L4: O_rad/NonDe - L4: O_rad/OneDe - L2: S_rad - L3: S_pri_rad - L3: S_sec_rad - L4: S_rad/NonDe - L4: S_rad/OneDe - L2: Cd_rad - L3: Cd_pri_rad - L3: Cd_sec_rad - L4: Cd_rad/NonDe - L4: Cd_rad/OneDe - L2: Cb_rad - L2: CO_rad - L3: CO_pri_rad - L3: CO_sec_rad - L4: CO_rad/NonDe - L4: CO_rad/OneDe - L2: CS_rad - L3: CS_pri_rad - L3: CS_sec_rad - L4: CS_rad/NonDe - L4: CS_rad/OneDe - L2: Cs_rad - L3: C_methyl - L3: C_pri_rad - L4: C_rad/H2/Cs - L4: C_rad/H2/Cd - L4: C_rad/H2/Ct - L4: C_rad/H2/Cb - L4: C_rad/H2/CO - L4: C_rad/H2/CS - L4: C_rad/H2/O - L4: C_rad/H2/S - L3: C_sec_rad - L4: C_rad/H/NonDeC - L4: C_rad/H/NonDeO - L5: C_rad/H/CsO - L5: C_rad/H/O2 - L4: C_rad/H/NonDeS - L4: C_rad/H/OneDe - L5: C_rad/H/OneDeC - L5: C_rad/H/OneDeO - L5: C_rad/H/OneDeS - L4: C_rad/H/TwoDe - L3: C_ter_rad - L4: C_rad/NonDeC - L5: C_rad/Cs3 - L5: C_rad/NDMustO - L4: C_rad/OneDe - L5: C_rad/Cs2 - L5: C_rad/ODMustO - L4: C_rad/TwoDe - L5: C_rad/Cs - L5: C_rad/TDMustO - L4: C_rad/ThreeDe -L1: Birad - L2: O_birad - L2: S_birad - L2: N_R_birad - L3: N_birad/H - L3: N_birad/C - L3: N_birad/O - L3: N_birad/N - L3: N_birad/S +L1: Root + L2: Root_2R->H + L3: Root_2R->H_1R!H->N + L3: Root_2R->H_N-1R!H->N + L4: Root_2R->H_N-1R!H->N_1OS->O + L4: Root_2R->H_N-1R!H->N_N-1OS->O + L2: Root_N-2R->H + L3: Root_N-2R->H_1R!H->S + L3: Root_N-2R->H_N-1R!H->S + L4: Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi + L5: Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi_1NO->N + L5: Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi_N-1NO->N + L4: Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_N-Sp-3R!H-2BrCClFINOPSSi """ ) @@ -958,9 +195,9 @@ """ 1 *2 O u2 p1 """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" This family is intended to handle [O] u2 p2, or [S] u2 p2, or @@ -978,9 +215,9 @@ 3 [O,S] u0 p2 {2,S} {4,S} 4 [O,S] u1 p2 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Group added to forbid this family from forming S-O chains """, ) @@ -991,9 +228,9 @@ """ 1 *2 S u2 p0 """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" This family is intended to handle [O] u2 p2, or [S] u2 p2, or @@ -1008,9 +245,9 @@ """ 1 *2 S u2 p1 """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" This family is intended to handle [O] u2 p2, or [S] u2 p2, or diff --git a/input/kinetics/families/Birad_R_Recombination/rules.py b/input/kinetics/families/Birad_R_Recombination/rules.py index 9540995ab1..e729cc555d 100644 --- a/input/kinetics/families/Birad_R_Recombination/rules.py +++ b/input/kinetics/families/Birad_R_Recombination/rules.py @@ -2,7 +2,202 @@ # encoding: utf-8 name = "Birad_R_Recombination/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(1.25564e+08,'m^3/(mol*s)'), n=-0.0635841, w0=(156071,'J/mol'), E0=(15607.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-6.476812641179286e-05, var=33.368379837283236, Tref=1000.0, N=7, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 7 training reactions at node Root + Total Standard Deviation in ln(k): 11.580589105426649"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root +Total Standard Deviation in ln(k): 11.580589105426649""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root +Total Standard Deviation in ln(k): 11.580589105426649 +""", +) + +entry( + index = 2, + label = "Root_2R->H", + kinetics = ArrheniusBM(A=(9.99999e+06,'m^3/(mol*s)'), n=1.21648e-07, w0=(201333,'J/mol'), E0=(20133.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1858725180105822e-08, var=1.6421466378806452e-47, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_2R->H',), comment="""BM rule fitted to 3 training reactions at node Root_2R->H + Total Standard Deviation in ln(k): 5.4921420050517145e-08"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_2R->H +Total Standard Deviation in ln(k): 5.4921420050517145e-08""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_2R->H +Total Standard Deviation in ln(k): 5.4921420050517145e-08 +""", +) + +entry( + index = 3, + label = "Root_N-2R->H", + kinetics = ArrheniusBM(A=(1.28629e+08,'m^3/(mol*s)'), n=-0.0641885, w0=(122125,'J/mol'), E0=(12212.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01904387619779723, var=34.85684083820902, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-2R->H',), comment="""BM rule fitted to 4 training reactions at node Root_N-2R->H + Total Standard Deviation in ln(k): 11.88374113782806"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-2R->H +Total Standard Deviation in ln(k): 11.88374113782806""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-2R->H +Total Standard Deviation in ln(k): 11.88374113782806 +""", +) + +entry( + index = 4, + label = "Root_2R->H_1R!H->N", + kinetics = ArrheniusBM(A=(1e+07,'m^3/(mol*s)'), n=0, w0=(193000,'J/mol'), E0=(19300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_2R->H_1R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_2R->H_1R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_2R->H_1R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_2R->H_1R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_2R->H_N-1R!H->N", + kinetics = ArrheniusBM(A=(9.99999e+06,'m^3/(mol*s)'), n=1.28714e-07, w0=(205500,'J/mol'), E0=(20550,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_2R->H_N-1R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_2R->H_N-1R!H->N + Total Standard Deviation in ln(k): 0.0"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_2R->H_N-1R!H->N +Total Standard Deviation in ln(k): 0.0""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_2R->H_N-1R!H->N +Total Standard Deviation in ln(k): 0.0 +""", +) + +entry( + index = 6, + label = "Root_N-2R->H_1R!H->S", + kinetics = ArrheniusBM(A=(1.3e+08,'m^3/(mol*s)'), n=0.24, w0=(233500,'J/mol'), E0=(23350,'J/mol'), Tmin=(300,'K'), Tmax=(800,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-2R->H_1R!H->S',), comment="""BM rule fitted to 1 training reactions at node Root_N-2R->H_1R!H->S + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-2R->H_1R!H->S +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-2R->H_1R!H->S +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 7, + label = "Root_N-2R->H_N-1R!H->S", + kinetics = ArrheniusBM(A=(1.27293e+08,'m^3/(mol*s)'), n=-0.364536, w0=(85000,'J/mol'), E0=(8500,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.8230805481624328, var=6.779062860587488, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-2R->H_N-1R!H->S',), comment="""BM rule fitted to 3 training reactions at node Root_N-2R->H_N-1R!H->S + Total Standard Deviation in ln(k): 9.800259647712998"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-2R->H_N-1R!H->S +Total Standard Deviation in ln(k): 9.800259647712998""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-2R->H_N-1R!H->S +Total Standard Deviation in ln(k): 9.800259647712998 +""", +) + +entry( + index = 8, + label = "Root_2R->H_N-1R!H->N_1OS->O", + kinetics = ArrheniusBM(A=(1e+07,'m^3/(mol*s)'), n=0, w0=(229500,'J/mol'), E0=(22950,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_2R->H_N-1R!H->N_1OS->O',), comment="""BM rule fitted to 1 training reactions at node Root_2R->H_N-1R!H->N_1OS->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_2R->H_N-1R!H->N_1OS->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_2R->H_N-1R!H->N_1OS->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 9, + label = "Root_2R->H_N-1R!H->N_N-1OS->O", + kinetics = ArrheniusBM(A=(1e+07,'m^3/(mol*s)'), n=0, w0=(181500,'J/mol'), E0=(18150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_2R->H_N-1R!H->N_N-1OS->O',), comment="""BM rule fitted to 1 training reactions at node Root_2R->H_N-1R!H->N_N-1OS->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_2R->H_N-1R!H->N_N-1OS->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_2R->H_N-1R!H->N_N-1OS->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 10, + label = "Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi", + kinetics = ArrheniusBM(A=(4.84265e+08,'m^3/(mol*s)'), n=-0.296706, w0=(77250,'J/mol'), E0=(7725,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.22847199987885733, var=0.037066746561070354, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi',), comment="""BM rule fitted to 2 training reactions at node Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi + Total Standard Deviation in ln(k): 0.9600164061664607"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi +Total Standard Deviation in ln(k): 0.9600164061664607""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi +Total Standard Deviation in ln(k): 0.9600164061664607 +""", +) + +entry( + index = 11, + label = "Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_N-Sp-3R!H-2BrCClFINOPSSi", + kinetics = ArrheniusBM(A=(349106,'m^3/(mol*s)'), n=0.389287, w0=(100500,'J/mol'), E0=(10050,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_N-Sp-3R!H-2BrCClFINOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_N-Sp-3R!H-2BrCClFINOPSSi + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_N-Sp-3R!H-2BrCClFINOPSSi +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_N-Sp-3R!H-2BrCClFINOPSSi +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi_1NO->N", + kinetics = ArrheniusBM(A=(1.42e+10,'m^3/(mol*s)'), n=-0.75, w0=(83500,'J/mol'), E0=(8350,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi_1NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi_1NO->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi_1NO->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi_1NO->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 13, + label = "Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi_N-1NO->N", + kinetics = ArrheniusBM(A=(226935,'m^3/(mol*s)'), n=0.706701, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi_N-1NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi_N-1NO->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi_N-1NO->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-2R->H_N-1R!H->S_Ext-2BrCClFINOPSSi-R_Sp-3R!H-2BrCClFINOPSSi_N-1NO->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt b/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt index 50522bbe09..22d9d139ed 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt @@ -3,17 +3,23 @@ multiplicity 3 1 *2 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} -CH3CH2OO +NO2_r multiplicity 2 -1 *1 O u0 p2 c0 {2,S} {3,S} -2 *2 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 O u0 p3 c-1 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 N u1 p0 c+1 {1,S} {2,D} + +HNNO2 +multiplicity 2 +1 O u0 p3 c-1 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 N u0 p0 c+1 {1,S} {2,D} {4,S} +4 *2 N u1 p1 c0 {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +S +multiplicity 3 +1 *2 S u2 p2 c0 NO multiplicity 2 @@ -26,17 +32,6 @@ multiplicity 2 2 O u0 p2 c0 {3,D} 3 *1 N u0 p1 c0 {1,S} {2,D} -CH3CH2O -multiplicity 2 -1 *1 O u1 p2 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 H u0 p0 c0 {2,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} - NO2_p multiplicity 2 1 *2 O u1 p2 c0 {3,S} @@ -47,23 +42,28 @@ O multiplicity 3 1 *2 O u2 p2 c0 -NO2_r +CH3CH2OO multiplicity 2 -1 O u0 p3 c-1 {3,S} -2 O u0 p2 c0 {3,D} -3 *1 N u1 p0 c+1 {1,S} {2,D} - -S -multiplicity 3 -1 *2 S u2 p2 c0 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -HNNO2 +CH3CH2O multiplicity 2 -1 O u0 p3 c-1 {3,S} -2 O u0 p2 c0 {3,D} -3 *1 N u0 p0 c+1 {1,S} {2,D} {4,S} -4 *2 N u1 p1 c0 {3,S} {5,S} -5 H u0 p0 c0 {4,S} +1 *1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,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} H multiplicity 2 diff --git a/input/kinetics/families/Birad_R_Recombination/training/reactions.py b/input/kinetics/families/Birad_R_Recombination/training/reactions.py index 4ec6a84996..1a949470b4 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/reactions.py +++ b/input/kinetics/families/Birad_R_Recombination/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Birad_R_Recombination/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ @@ -11,16 +11,11 @@ index = 0, label = "NH + NO2_r <=> HNNO2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.42e+16, 'cm^3/(mol*s)'), - n = -0.75, - Ea = (1226, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.42e+16,'cm^3/(mol*s)'), n=-0.75, Ea=(1226,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = -u""" +""" 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 @@ -33,18 +28,11 @@ index = 1, label = "S + NO <=> SNO", degeneracy = 1.0, - 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'), - ), + 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: N-S_interactions""", + shortDesc = """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 Experimentally measured, and PES verified using CBS-QB3 Originally a Troe expression was given, only k_inf is taken here @@ -59,18 +47,11 @@ index = 2, label = "NO2_p <=> NO + O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.98e+14, 's^-1'), - n = 0, - Ea = (71700, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (1350, 'K'), - Tmax = (2100, 'K'), - ), + 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: primarySulfurLibrary""", + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", longDesc = -u""" +""" T range: 1350-2100 K M. Rohrig, E.L. Petersen, D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1997, 29(7), 483-493, doi: 10.1002/(SICI)1097-4601(1997)29:7<483::AID-KIN2>3.0.CO;2-Q Shock tube measurement @@ -82,18 +63,11 @@ index = 3, label = "CH3CH2OO = CH3CH2O + O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.98e+15, 's^-1'), - n = -0.09, - Ea = (61600, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.98e+15,'s^-1'), n=-0.09, Ea=(61600,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-Q//B3LYP/6-31G(d,p) calculation""", + shortDesc = """CBS-Q//B3LYP/6-31G(d,p) calculation""", longDesc = -u""" +""" From Detailed Kinetics and Thermochemistry of C2H5+O2: Reaction Kinetics of the Chemically-Activated and Stabilized CH3CH2OO Adduct J. Phys. Chem. A 2002, 106,7276-7293 @@ -109,17 +83,10 @@ index = 4, label = "H + O <=> HO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, longDesc = -u""" +""" Converted to training reaction from rate rule: Y_rad;O_birad """, ) @@ -128,17 +95,10 @@ index = 5, label = "H + S <=> HS", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, longDesc = -u""" +""" Converted to training reaction from rate rule: Y_rad;S_birad """, ) @@ -147,17 +107,10 @@ index = 6, label = "H + NH <=> H2N", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, longDesc = -u""" +""" Converted to training reaction from rate rule: Y_rad;N_R_birad """, )