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added cc species that previously didmt hav erotors
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@NellyMitnik
NellyMitnik committed Dec 14, 2024
1 parent 12fca52 commit 8e07ee3
Showing 1 changed file with 291 additions and 0 deletions.
291 changes: 291 additions & 0 deletions input/thermo/libraries/2FFOH_thermo_CC.py
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Expand Up @@ -1778,4 +1778,295 @@
""",
)

entry(
index = 37,
label = "W8",
molecule =
"""
multiplicity 2
1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S}
2 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S}
3 C u1 p0 c0 {2,S} {5,S} {11,S}
4 C u0 p0 c0 {1,S} {5,D} {10,S}
5 C u0 p0 c0 {3,S} {4,D} {12,S}
6 O u0 p2 c0 {1,S} {13,S}
7 O u0 p2 c0 {2,S} {14,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {2,S}
10 H u0 p0 c0 {4,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}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.88396,0.00677004,0.000166018,-3.11207e-07,1.78144e-10,-22678.8,12.1426], Tmin=(10,'K'), Tmax=(564.34,'K')),
NASAPolynomial(coeffs=[0.420848,0.0574628,-3.82177e-05,1.2159e-08,-1.47428e-12,-22704.3,23.18], Tmin=(564.34,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (-188.611,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (332.579,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C-H': 5, 'C-C': 4, 'C-O': 2, 'H-O': 2, 'C=C': 1}
1D rotors:
* Invalidated! pivots: [1, 3], dihedral: [13, 1, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.
* Invalidated! pivots: [2, 4], dihedral: [14, 2, 4, 3], invalidation reason: Inconsistent initial and final conformers But unable to propose troubleshooting methods.Inconsistent initial and final conformers But unable to propose troubleshooting methods.
External symmetry: 1, optical isomers: 2
Geometry:
O 1.93343100 0.82272200 -0.66614800
O -0.10224900 2.39346500 0.02973800
C 1.04357000 0.23139500 0.23823900
C 0.04762000 1.24955600 0.87546700
C -1.22404800 0.46561200 0.97588200
C 0.13141200 -0.82006700 -0.33536400
C -1.13737400 -0.67094300 0.18726700
H 1.64108800 -0.22278800 1.03859800
H 0.41218000 1.63974700 1.82499200
H 0.46875800 -1.60530900 -0.99562300
H -2.09421100 0.80389600 1.51938100
H -1.95717800 -1.35622900 0.01563400
H 1.53672400 1.66564600 -0.91760700
H -0.80217900 2.20210800 -0.59989700
""",
)

entry(
index = 38,
label = "INT13",
molecule =
"""
multiplicity 2
1 O u0 p2 c0 {4,S} {14,S}
2 O u0 p2 c0 {8,S} {15,S}
3 O u1 p2 c0 {5,S}
4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S}
5 C u0 p0 c0 {3,S} {4,S} {6,D}
6 C u0 p0 c0 {5,D} {7,S} {11,S}
7 C u0 p0 c0 {6,S} {8,D} {12,S}
8 C u0 p0 c0 {2,S} {7,D} {13,S}
9 H u0 p0 c0 {4,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {6,S}
12 H u0 p0 c0 {7,S}
13 H u0 p0 c0 {8,S}
14 H u0 p0 c0 {1,S}
15 H u0 p0 c0 {2,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.69878,0.0377392,2.20111e-05,-5.3311e-08,2.27674e-11,-50519.9,12.3602], Tmin=(10,'K'), Tmax=(907.636,'K')),
NASAPolynomial(coeffs=[6.35789,0.0465387,-2.64408e-05,7.18416e-09,-7.55789e-13,-51847.8,-4.86652], Tmin=(907.636,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (-420.015,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (353.365,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C-H': 5, 'C=C': 2, 'C-C': 2, 'C-O': 3, 'H-O': 2}
1D rotors:
* Invalidated! pivots: [2, 7], dihedral: [1, 2, 7, 8], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.
* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 12], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.
pivots: [7, 8], dihedral: [2, 7, 8, 15], rotor symmetry: 1, max scan energy: 26.86 kJ/mol
* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.
* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.
External symmetry: 1, optical isomers: 1
Geometry:
O 0.16654000 1.03585900 -1.23380900
C 0.63981500 0.13014100 -0.52546300
C -0.07921000 -0.61200400 0.45431900
C -1.42172100 -0.48619500 0.81660800
C -2.39711500 0.36817500 0.33927700
O -2.28097600 1.27892000 -0.58661600
C 2.10462800 -0.20719800 -0.72656700
O 2.69312700 0.58382100 -1.70668700
H 0.49679800 -1.36597700 0.97830900
H -1.77142500 -1.15598200 1.59289800
H -3.39584200 0.30778100 0.75825500
H -1.33592300 1.28732400 -0.93576800
H 2.62010100 -0.08146200 0.23489400
H 2.17802300 -1.27067300 -0.99031200
H 1.99909400 1.17386900 -2.02898600
""",
)

entry(
index = 39,
label = "C5H4O[95]",
molecule =
"""
1 O u0 p2 c0 {4,D}
2 C u0 p0 c0 {3,D} {4,S} {7,S}
3 C u0 p0 c0 {2,D} {5,S} {8,S}
4 C u0 p0 c0 {1,D} {2,S} {9,S}
5 C u0 p0 c0 {3,S} {6,T}
6 C u0 p0 c0 {5,T} {10,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {3,S}
9 H u0 p0 c0 {4,S}
10 H u0 p0 c0 {6,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.84389,0.0122959,0.000151789,-4.59376e-07,4.17766e-10,16627.5,9.93918], Tmin=(10,'K'), Tmax=(369.081,'K')),
NASAPolynomial(coeffs=[3.70019,0.0345093,-2.24393e-05,6.96681e-09,-8.27826e-13,16497.4,8.58327], Tmin=(369.081,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (138.266,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (228.648,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C-H': 4, 'C=O': 1, 'C=C': 1, 'C#C': 1, 'C-C': 2}
1D rotors:
pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 34.81 kJ/mol
External symmetry: 1, optical isomers: 1
Geometry:
C 2.74819900 -0.67732300 0.17509900
C 1.55401300 -0.58731700 0.23512300
C 0.13943500 -0.50914600 0.30830000
C -0.55960600 0.62805400 0.26432000
C -2.02621400 0.59644300 0.34840800
O -2.72446000 1.57485300 0.31596900
H 3.80836600 -0.74951700 0.12124800
H -0.39025200 -1.45365500 0.40674000
H -0.08285700 1.59577200 0.16714000
H -2.46662300 -0.41816200 0.44698200
""",
)

entry(
index = 40,
label = "C5H5O[1404]",
molecule =
"""
multiplicity 2
1 O u0 p2 c0 {5,S} {6,S}
2 C u0 p0 c0 {3,D} {4,S} {8,S}
3 C u0 p0 c0 {2,D} {5,S} {7,S}
4 C u0 p0 c0 {2,S} {6,D} {9,S}
5 C u1 p0 c0 {1,S} {3,S} {10,S}
6 C u0 p0 c0 {1,S} {4,D} {11,S}
7 H u0 p0 c0 {3,S}
8 H u0 p0 c0 {2,S}
9 H u0 p0 c0 {4,S}
10 H u0 p0 c0 {5,S}
11 H u0 p0 c0 {6,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[4.15251,-0.0138956,0.000200644,-3.43868e-07,1.88902e-10,6707.9,9.71318], Tmin=(10,'K'), Tmax=(583.326,'K')),
NASAPolynomial(coeffs=[0.115861,0.0445648,-2.88348e-05,8.85517e-09,-1.03538e-12,6655.16,22.5232], Tmin=(583.326,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (55.7565,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (257.749,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C-H': 5, 'C=C': 2, 'C-C': 2, 'C-O': 2}
External symmetry: 2, optical isomers: 1
Geometry:
C -1.06731200 -0.98857500 -0.10789200
C -1.24182200 0.34105600 0.04936800
C -0.12909700 1.20479600 0.14227600
C 1.14151500 0.59504200 0.06117700
C 1.25267500 -0.74133800 -0.09639700
O 0.16813800 -1.56913900 -0.18530200
H -1.85764600 -1.71826300 -0.18751000
H -2.25441500 0.71778400 0.10119100
H -0.24323500 2.26999500 0.26806700
H 2.05142300 1.17664000 0.12252400
H 2.17977700 -1.28799900 -0.16750500
""",
)

entry(
index = 41,
label = "C5H6O4[1834]",
molecule =
"""
1 O u0 p2 c0 {5,S} {6,S}
2 O u0 p2 c0 {3,S} {5,S}
3 O u0 p2 c0 {2,S} {6,S}
4 O u0 p2 c0 {7,S} {15,S}
5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S}
6 C u0 p0 c0 {1,S} {3,S} {9,S} {12,S}
7 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S}
8 C u0 p0 c0 {5,S} {9,D} {13,S}
9 C u0 p0 c0 {6,S} {8,D} {14,S}
10 H u0 p0 c0 {7,S}
11 H u0 p0 c0 {7,S}
12 H u0 p0 c0 {6,S}
13 H u0 p0 c0 {8,S}
14 H u0 p0 c0 {9,S}
15 H u0 p0 c0 {4,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.82064,0.0106199,0.000201163,-4.04468e-07,2.424e-10,-34221.5,12.4956], Tmin=(10,'K'), Tmax=(560.576,'K')),
NASAPolynomial(coeffs=[2.5032,0.0606615,-4.14876e-05,1.3433e-08,-1.6478e-12,-34712.4,12.3933], Tmin=(560.576,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (-284.605,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (353.365,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C-H': 5, 'C=C': 1, 'C-O': 5, 'C-C': 3, 'H-O': 1, 'O-O': 1}
1D rotors:
pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 1, max scan energy: 12.60 kJ/mol
* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.
External symmetry: 1, optical isomers: 2
Geometry:
O 2.28540100 0.77358200 0.17198200
C 2.13548100 -0.21984900 -0.80786000
C 1.45640700 0.32721900 -2.03624900
C 0.15532800 1.10330700 -1.93965000
C 0.08050400 1.75353600 -3.09185900
C 1.34181300 1.33698200 -3.82126000
O 1.14191100 -0.02693300 -4.23413800
O 1.20641600 -0.73249700 -2.97999600
O 2.28113000 1.19162600 -2.78931600
H 2.83241500 1.47503400 -0.18824400
H 3.09023400 -0.66052200 -1.11126600
H 1.51372100 -1.00577500 -0.37916700
H -0.57790100 0.99052000 -1.15692700
H -0.73843800 2.31127400 -3.51781200
H 1.71406600 1.89884100 -4.67153000
""",
)

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