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Merge pull request #319 from ReactionMechanismGenerator/aibn
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Added AIBN and its decomposition products to thermo libraries
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@alongd
alongd authored Mar 13, 2019
2 parents cdad234 + dd288ad commit f6b2029
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95 changes: 89 additions & 6 deletions input/thermo/libraries/CBS_QB3_1dHR.py
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# encoding: utf-8

name = "CBS_QB3_1dHR"
shortDesc = u"calculated thermo for butanol using CBS_QB3 with 1d hindered rotor"
shortDesc = u"calculated thermo using CBS_QB3 with 1d hindered rotor"
longDesc = u"""
These calculations were done by MRH using CBS_QB3 with 1d hindered rotor
These calculations were done by MRH (unless otherwise noted) using CBS_QB3 with 1d hindered rotor
The species thermochemistry was calculated using CanTherm. The CBS-QB3 method
was used to calculate the ZPE and optimized geometry. The frequencies were
The species thermochemistry was calculated using CanTherm. The CBS-QB3 method
was used to calculate the ZPE and optimized geometry. The frequencies were
calculated using DFT, using the B3LYP/CBSB7 basis set, and then scaled by 0.99
as suggested by Petersson et al. The 1-d separable hindered rotor
as suggested by Petersson et al. The 1-d separable hindered rotor
approximation was used for all low-frequency internal rotor modes.
Bond-additivity corrections were used to calculate the reported Hf298.
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""",
)
entry(
index = 43,
label = "AIBN",
molecule =
"""
1 N u0 p1 c0 {2,D} {5,S}
2 N u0 p1 c0 {1,D} {6,S}
3 N u0 p1 c0 {11,T}
4 N u0 p1 c0 {12,T}
5 C u0 p0 c0 {1,S} {7,S} {8,S} {11,S}
6 C u0 p0 c0 {2,S} {9,S} {10,S} {12,S}
7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S}
8 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S}
9 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S}
10 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S}
11 C u0 p0 c0 {3,T} {5,S}
12 C u0 p0 c0 {4,T} {6,S}
13 H u0 p0 c0 {7,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 {8,S}
19 H u0 p0 c0 {9,S}
20 H u0 p0 c0 {9,S}
21 H u0 p0 c0 {9,S}
22 H u0 p0 c0 {10,S}
23 H u0 p0 c0 {10,S}
24 H u0 p0 c0 {10,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[2.57296,0.130115,-0.000234418,3.05419e-07,-1.68032e-10,32086.3,16.7784], Tmin=(10,'K'), Tmax=(504.597,'K')),
NASAPolynomial(coeffs=[7.66068,0.0784795,-4.73157e-05,1.38218e-08,-1.56338e-12,31716.8,-2.86081], Tmin=(504.597,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (266.702,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (557.07,'J/(mol*K)'),
),
shortDesc = u"""""",
longDesc =
u"""
Calculated by A. Grinberg Dana using ARC 1.0.0
Conformers: b97-d3/6-311+g(d,p)
Composite method: cbs-qb3 (using a fine grid)
Frequencies: b3lyp/cbsb7
Rotor scans: b3lyp/cbsb7
Bond corrections: {'N=N': 1, 'C-N': 2, 'C#N': 2, 'C-C': 6, 'C-H': 12}
Pivots of considered 1D rotors: [1, 5] ,[2, 6] ,[5, 7] ,[5, 8] ,[6, 9] ,[6, 10]
External symmetry: 1, optical isomers: 1
Geometry:
N 0.43620300 -0.16213600 0.39977000
N -0.43609600 0.16200900 -0.39967300
N 3.47047000 -1.53123100 0.03196200
N -3.46996200 1.53150000 -0.03036300
C 1.77826200 0.47460500 0.12212700
C -1.77820800 -0.47465200 -0.12199900
C 2.06997600 1.34762500 1.36001200
C 1.86126100 1.27708200 -1.18253100
C -1.86100900 -1.27778400 1.18227200
C -2.07041800 -1.34697300 -1.36024900
C 2.72158400 -0.65672400 0.08094100
C -2.72128800 0.65684600 -0.07998100
H 3.08053300 1.75482400 1.30309300
H 1.97462700 0.76131600 2.27429700
H 1.35568300 2.17301000 1.39068400
H 1.63043300 0.65189300 -2.04518700
H 2.86999700 1.67776300 -1.29694300
H 1.14801100 2.10104700 -1.15797500
H -1.14806900 -2.10199900 1.15698900
H -2.86984100 -1.67817400 1.29685000
H -1.62961800 -0.65314800 2.04517300
H -1.35626800 -2.17245900 -1.39156500
H -3.08102200 -1.75404500 -1.30325100
H -1.97523500 -0.76020200 -2.27425500
""",
)

267 changes: 266 additions & 1 deletion input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py
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name = "thermo_DFT_CCSDTF12_BAC"
shortDesc = u""
longDesc = u"""
work done by B. Buesser using DFT and CCSDTF12 using or deriving bond additvity corrections
Done by B. Buesser using DFT and CCSDTF12 using or deriving bond additvity corrections, unless otherwise noted
"""
entry(
index = 0,
Expand Down Expand Up @@ -3495,3 +3495,268 @@
""",
)

entry(
index = 141,
label = "cyanoisopropyl",
molecule =
"""
multiplicity 2
1 N u0 p1 c0 {5,T}
2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S}
3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S}
4 C u1 p0 c0 {2,S} {3,S} {5,S}
5 C u0 p0 c0 {1,T} {4,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=[3.59561,0.0433769,-0.000150104,3.758e-07,-3.18699e-10,21337.9,10.6486], Tmin=(10,'K'), Tmax=(420.268,'K')),
NASAPolynomial(coeffs=[1.30227,0.0361352,-2.05055e-05,5.63964e-09,-6.03973e-13,21787.4,22.7788], Tmin=(420.268,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (177.402,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (249.434,'J/(mol*K)'),
),
shortDesc = u"""""",
longDesc =
u"""
Calculated by A. Grinberg Dana using ARC 1.0.0
Conformers: b97-d3/6-311+g(d,p)
Optimization: wb97xd/6-311++g(d,p) (using a fine grid)
Frequencies: wb97xd/6-311++g(d,p)
Single point: ccsd(t)-f12/cc-pvtz-f12
Rotor scans: b3lyp/6-311+g(d,p)
Bond corrections: {'C#N': 1, 'C-C': 3, 'C-H': 6}
1D rotors:
pivots: [2, 4], dihedral: [6, 2, 4, 3], rotor symmetry: 3, max scan energy: 2.27 kJ/mol
pivots: [3, 4], dihedral: [9, 3, 4, 2], rotor symmetry: 3, max scan energy: 2.27 kJ/mol
External symmetry: 2, optical isomers: 2
Geometry:
N 2.24465000 0.00288700 -0.00395200
C -1.06286400 1.28810400 0.08614100
C -1.06016300 -1.28990600 -0.08427100
C -0.30986700 -0.00004000 -0.00017600
C 1.08027800 0.00155300 -0.00223100
H -0.40232600 2.15369500 0.04243700
H -1.79151100 1.35912100 -0.72933900
H -1.63021700 1.33369300 1.02401500
H -0.39751600 -2.15398100 -0.04252600
H -1.78622800 -1.36259100 0.73336200
H -1.63018200 -1.33679700 -1.02046300
""",
)

entry(
index = 142,
label = "cyanoisopropylOOH",
molecule =
"""
1 O u0 p2 c0 {2,S} {4,S}
2 O u0 p2 c0 {1,S} {14,S}
3 N u0 p1 c0 {7,T}
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 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
7 C u0 p0 c0 {3,T} {4,S}
8 H u0 p0 c0 {5,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 {6,S}
14 H u0 p0 c0 {2,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.69904,0.0241458,0.000242618,-8.48082e-07,8.45693e-10,-7791.09,11.5584],Tmin=(10,'K'),Tmax=(357.267,'K'),),
NASAPolynomial(coeffs=[6.03838,0.0431102,-2.65938e-05,8.0486e-09,-9.47215e-13,-8246.43,-1.35299],Tmin=(357.267,'K'),Tmax=(3000,'K'),
),
],
Tmin = (10, 'K'),
Tmax = (3000, 'K'),
E0 = (-64.7396, 'kJ/mol'),
Cp0 = (33.2579, 'J/(mol*K)'),
CpInf = (320.107, 'J/(mol*K)'),
),
shortDesc = u"""""",
longDesc =
u"""
Calculated by A. Grinberg Dana using ARC 1.0.0
Conformers: b97-d3/6-311+g(d,p)
Optimization: wb97xd/6-311++g(d,p) (using a fine grid)
Frequencies: wb97xd/6-311++g(d,p)
Single point: ccsd(t)-f12/cc-pvtz-f12
Rotor scans: b3lyp/6-311+g(d,p)
Bond corrections: {'C-O': 1, 'H-O': 1, 'C#N': 1, 'C-H': 6, 'C-C': 3, 'O-O': 1}
1D rotors:
pivots: [1, 4], dihedral: [2, 1, 4, 5], rotor symmetry: 1, max scan energy: 24.14 kJ/mol
pivots: [1, 2], dihedral: [4, 1, 2, 14], rotor symmetry: 1, max scan energy: 36.41 kJ/mol
pivots: [4, 5], dihedral: [1, 4, 5, 8], rotor symmetry: 3, max scan energy: 11.66 kJ/mol
pivots: [4, 6], dihedral: [1, 4, 6, 11], rotor symmetry: 3, max scan energy: 12.77 kJ/mol
External symmetry: 1, optical isomers: 2
Geometry:
O 1.02648700 -0.19743200 0.74293100
O 1.85498100 0.74962100 0.08453600
N -1.49916600 1.87241100 -0.07890000
C -0.16600800 -0.39808900 -0.01625100
C -0.94394300 -1.43237200 0.79401300
C 0.13694700 -0.87673800 -1.43338100
C -0.92155500 0.87834800 -0.05737800
H -1.90042000 -1.63533200 0.31006300
H -1.12711500 -1.07115500 1.80649300
H -0.36394700 -2.35551300 0.84037500
H -0.79518600 -1.04953600 -1.97516700
H 0.69604000 -1.81257900 -1.37455900
H 0.72914100 -0.13907900 -1.97306800
H 1.71371600 1.54061300 0.61900900
""",
)

entry(
index = 143,
label = "cyanoisopropane",
molecule =
"""
1 N u0 p1 c0 {5,T}
2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
5 C u0 p0 c0 {1,T} {2,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {3,S}
8 H u0 p0 c0 {3,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}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.91153,0.00781557,0.000180226,-5.88386e-07,6.55296e-10,2094.77,9.32227], Tmin=(10,'K'), Tmax=(226.564,'K')),
NASAPolynomial(coeffs=[2.18326,0.0383288,-2.17942e-05,6.07013e-09,-6.61958e-13,2173.08,15.0941], Tmin=(226.564,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (17.4281,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (274.378,'J/(mol*K)'),
),
shortDesc = u"""""",
longDesc =
u"""
Calculated by A. Grinberg Dana using ARC 1.0.0
Conformers: b97-d3/6-311+g(d,p)
Optimization: wb97xd/6-311++g(d,p) (using a fine grid)
Frequencies: wb97xd/6-311++g(d,p)
Single point: ccsd(t)-f12/cc-pvtz-f12
Rotor scans: b3lyp/6-311+g(d,p)
Bond corrections: {'C#N': 1, 'C-C': 3, 'C-H': 7}
1D rotors:
pivots: [2, 4], dihedral: [3, 2, 4, 10], rotor symmetry: 3, max scan energy: 13.19 kJ/mol
pivots: [2, 3], dihedral: [4, 2, 3, 7], rotor symmetry: 3, max scan energy: 13.18 kJ/mol
External symmetry: 1, optical isomers: 1
Geometry:
N -2.20312500 0.15910800 0.00000000
C 0.35469500 -0.39904900 0.00000000
C 1.01752500 0.14256700 -1.27321800
C 1.01752500 0.14256700 1.27321800
C -1.08030100 -0.09186200 0.00000000
H 0.43242300 -1.49152700 0.00000000
H 0.54500800 -0.26089100 -2.17033700
H 2.07327100 -0.13786000 -1.28141800
H 0.95018100 1.23248900 -1.30888200
H 0.54500800 -0.26089100 2.17033700
H 2.07327100 -0.13786000 1.28141800
H 0.95018100 1.23248900 1.30888200
""",
)

entry(
index = 144,
label = "cyanoisopropylOO",
molecule =
"""
multiplicity 2
1 O u0 p2 c0 {2,S} {4,S}
2 O u1 p2 c0 {1,S}
3 N u0 p1 c0 {7,T}
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 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
7 C u0 p0 c0 {3,T} {4,S}
8 H u0 p0 c0 {5,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 {6,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.73277,0.0228798,0.000218553,-8.18582e-07,8.85419e-10,10803.4,12.6662], Tmin=(10,'K'), Tmax=(324.224,'K')),
NASAPolynomial(coeffs=[4.94043,0.0419159,-2.65147e-05,8.14503e-09,-9.65226e-13,10546.7,5.44954], Tmin=(324.224,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (89.8672,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (295.164,'J/(mol*K)'),
),
shortDesc = u"""""",
longDesc =
u"""
Calculated by A. Grinberg Dana using ARC 1.0.0
Conformers: b97-d3/6-311+g(d,p)
Optimization: wb97xd/6-311++g(d,p) (using a fine grid)
Frequencies: wb97xd/6-311++g(d,p)
Single point: ccsd(t)-f12/cc-pvtz-f12
Rotor scans: b3lyp/6-311+g(d,p)
Bond corrections: {'C-O': 1, 'C-C': 3, 'C#N': 1, 'O-O': 1, 'C-H': 6}
1D rotors:
pivots: [1, 4], dihedral: [2, 1, 4, 5], rotor symmetry: 1, max scan energy: 8.51 kJ/mol
pivots: [4, 6], dihedral: [1, 4, 6, 11], rotor symmetry: 3, max scan energy: 13.22 kJ/mol
pivots: [4, 5], dihedral: [1, 4, 5, 8], rotor symmetry: 3, max scan energy: 13.22 kJ/mol
External symmetry: 1, optical isomers: 1
Geometry:
O -0.76231100 -1.01654800 -0.00031900
O -2.03043700 -0.75204100 -0.00031000
N 2.52595900 -0.66596100 -0.00011200
C 0.06045200 0.21651900 0.00005100
C -0.22025700 1.00359100 -1.27386500
C -0.22032600 1.00287000 1.27439800
C 1.43559100 -0.30406900 -0.00005400
H -0.02569500 0.39341200 -2.15673700
H -1.26432800 1.31841100 -1.27191100
H 0.41994800 1.88678200 -1.30579400
H -0.02581700 0.39218200 2.15693000
H 0.41988100 1.88603900 1.30686400
H -1.26439600 1.31769600 1.27256600
""",
)

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