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added some thermo entries to lib
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@NellyMitnik
NellyMitnik committed Oct 26, 2023
1 parent 0f4e0e6 commit b702db0
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312 changes: 312 additions & 0 deletions input/thermo/libraries/2BF_thermo.py
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""",
)

entry(
index = 53,
label = "TB24",
molecule =
"""
multiplicity 2
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} {13,S} {14,S}
4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S}
5 C u0 p0 c0 {3,S} {6,D} {18,S}
6 C u0 p0 c0 {5,D} {7,S} {20,S}
7 C u0 p0 c0 {6,S} {8,D} {19,S}
8 C u0 p0 c0 {7,D} {21,S} {22,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 {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 u1 p2 c0 {5,S}
19 H u0 p0 c0 {7,S}
20 H u0 p0 c0 {6,S}
21 H u0 p0 c0 {8,S}
22 H u0 p0 c0 {8,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.00409,0.0984215,-0.000205629,3.98567e-07,-3.0438e-10,-13315.3,14.1057], Tmin=(10,'K'), Tmax=(436.53,'K')),
NASAPolynomial(coeffs=[2.00668,0.0800874,-4.82245e-05,1.40061e-08,-1.57399e-12,-12966.5,21.0891], Tmin=(436.53,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (-110.737,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (511.34,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C=C': 2, 'C-C': 5, 'C-O': 1, 'C-H': 13}
1D rotors:
pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 67.29 kJ/mol
pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 9.59 kJ/mol
* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 8], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods.
pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 1, max scan energy: 23.61 kJ/mol
pivots: [8, 9], dihedral: [7, 8, 9, 20], rotor symmetry: 3, max scan energy: 11.90 kJ/mol
pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 42.93 kJ/mol
* Invalidated! pivots: [1, 2], dihedral: [10, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods.
External symmetry: 1, optical isomers: 1
Geometry:
C 4.67189700 0.34836600 -0.18292800
C 3.41996200 0.87438300 -0.36058800
C 2.23543100 0.13339100 -0.30372200
C 0.92414100 0.75689700 -0.50298000
O 0.81195500 1.95597100 -0.72810300
C -0.29049000 -0.16057100 -0.41604000
C -1.62492700 0.54947600 -0.63252800
C -2.82956800 -0.39329900 -0.54034100
C -4.16616700 0.32159400 -0.75785300
H 4.81765900 -0.70770000 0.01842700
H 5.55760400 0.96893600 -0.23752700
H 3.30733500 1.93626000 -0.56082400
H 2.27815100 -0.93445800 -0.10698700
H -0.15691300 -0.96817800 -1.14899000
H -0.26927800 -0.65710500 0.56390500
H -1.61281000 1.04376900 -1.60944200
H -1.72512200 1.35468700 0.10261100
H -2.83456100 -0.88387300 0.44098600
H -2.72166300 -1.19641100 -1.27997400
H -4.31907700 1.10735000 -0.01172400
H -5.00749300 -0.37313700 -0.68687600
H -4.20538400 0.79260400 -1.74482500
""",
)

entry(
index = 54,
label = "TB25",
molecule =
"""
multiplicity 2
1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S}
2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S}
3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S}
4 C u0 p0 c0 {7,S} {9,S} {19,S} {20,S}
5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S}
6 C u0 p0 c0 {3,S} {8,D} {9,S}
7 C u1 p0 c0 {4,S} {8,S} {21,S}
8 C u0 p0 c0 {6,D} {7,S} {22,S}
9 O u0 p2 c0 {4,S} {6,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {1,S}
13 H u0 p0 c0 {1,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 {5,S}
18 H u0 p0 c0 {5,S}
19 H u0 p0 c0 {4,S}
20 H u0 p0 c0 {4,S}
21 H u0 p0 c0 {7,S}
22 H u0 p0 c0 {8,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.20802,0.0828488,-0.000193479,4.88833e-07,-4.3837e-10,-11269.4,15.0563], Tmin=(10,'K'), Tmax=(409.878,'K')),
NASAPolynomial(coeffs=[-1.1183,0.0844412,-5.06222e-05,1.46421e-08,-1.6386e-12,-10573.5,36.2328], Tmin=(409.878,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (-93.7228,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (519.654,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C=C': 1, 'C-C': 6, 'C-O': 2, 'C-H': 13}
1D rotors:
pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.93 kJ/mol
pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.64 kJ/mol
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for TB25 exists which is 0.80 kJ/mol lower.
pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 10.04 kJ/mol
External symmetry: 1, optical isomers: 2
Geometry:
C 3.37994500 1.60035600 -0.59888800
C 2.03568600 0.89863700 -0.81179000
C 2.01897600 -0.53965800 -0.28494300
C 0.66389600 -1.24548200 -0.50254500
C 0.64427900 -2.65986100 -0.04814300
C -0.06483200 -3.31469800 0.94601500
C 0.30514900 -4.65060800 0.96103200
C 1.33533500 -4.83711600 -0.11013700
O 1.48523700 -3.52300100 -0.70468300
H 4.18883200 1.06456600 -1.10504800
H 3.36335300 2.62208300 -0.98800200
H 3.63427100 1.65371700 0.46424000
H 1.79159900 0.89358100 -1.88104400
H 1.24130100 1.47480000 -0.32132400
H 2.80226400 -1.12407000 -0.77829800
H 2.25513900 -0.54431600 0.78562300
H 0.41971500 -1.20981600 -1.57351100
H -0.12818900 -0.70191100 0.02169100
H -0.78860300 -2.83900300 1.59202100
H -0.05759700 -5.43431500 1.60770600
H 1.04093700 -5.53744000 -0.90496100
H 2.32035700 -5.15587600 0.26105600
""",
)

entry(
index = 55,
label = "TB26",
molecule =
"""
multiplicity 2
1 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S}
2 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S}
3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S}
4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S}
5 C u1 p0 c0 {1,S} {2,S} {19,S}
6 C u0 p0 c0 {2,S} {8,S} {20,D}
7 C u0 p0 c0 {4,S} {8,D} {21,S}
8 C u0 p0 c0 {6,S} {7,D} {22,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 {3,S}
14 H u0 p0 c0 {3,S}
15 H u0 p0 c0 {3,S}
16 H u0 p0 c0 {4,S}
17 H u0 p0 c0 {4,S}
18 H u0 p0 c0 {4,S}
19 H u0 p0 c0 {5,S}
20 O u0 p2 c0 {6,D}
21 H u0 p0 c0 {7,S}
22 H u0 p0 c0 {8,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[2.86236,0.116303,-0.000346199,7.44145e-07,-5.8439e-10,-5935.11,14.2274], Tmin=(10,'K'), Tmax=(425.272,'K')),
NASAPolynomial(coeffs=[1.88415,0.0783678,-4.61415e-05,1.31431e-08,-1.45266e-12,-5425.67,23.1216], Tmin=(425.272,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (-49.3761,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (515.497,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C=O': 1, 'C=C': 1, 'C-C': 6, 'C-H': 13}
1D rotors:
pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 7.75 kJ/mol
pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 30.24 kJ/mol
* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods.
* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 8], invalidation reason: Another conformer for TB26 exists which is 2.24 kJ/mol lower.
pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 1, max scan energy: 7.18 kJ/mol
pivots: [8, 9], dihedral: [7, 8, 9, 20], rotor symmetry: 3, max scan energy: 11.71 kJ/mol
External symmetry: 1, optical isomers: 1
Geometry:
C 4.58514900 -0.01854200 -0.40766300
C 3.41609500 0.87358300 -0.14807200
C 2.13966100 0.48577000 -0.06610900
C 1.04457500 1.45910600 0.19742100
O 1.25088900 2.64699000 0.35063500
C -0.36027900 0.86550000 0.26295500
C -1.44250300 1.84640500 0.52618300
C -2.86912500 1.42268200 0.61923300
C -3.83912200 2.57607800 0.89559900
H 5.11924100 0.29883000 -1.31042000
H 4.28852800 -1.06227900 -0.52968900
H 5.30749000 0.04371300 0.41410200
H 3.61616900 1.93473300 -0.01293000
H 1.86651600 -0.55929000 -0.19089500
H -0.52702200 0.31614900 -0.68138700
H -0.34091800 0.06394900 1.02355800
H -1.16230800 2.88545300 0.64935200
H -3.16867700 0.90819400 -0.30945500
H -2.98175700 0.65499000 1.40336300
H -3.78695100 3.32798400 0.10328400
H -4.87152300 2.22233600 0.95598100
H -3.59739000 3.07122300 1.84018600
""",
)

entry(
index = 56,
label = "TB27",
molecule =
"""
1 O u0 p2 c0 {4,S} {9,S}
2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S}
3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S}
4 C u0 p0 c0 {1,S} {6,S} {7,D}
5 C u0 p0 c0 {2,S} {6,D} {15,S}
6 C u0 p0 c0 {4,S} {5,D} {16,S}
7 C u0 p0 c0 {4,D} {8,S} {17,S}
8 C u0 p0 c0 {7,S} {9,D} {18,S}
9 C u0 p0 c0 {1,S} {8,D} {19,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 {5,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {7,S}
18 H u0 p0 c0 {8,S}
19 H u0 p0 c0 {9,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.64421,0.0401415,5.38354e-05,-1.00832e-07,4.39628e-11,-7298.36,13.2961], Tmin=(10,'K'), Tmax=(823.874,'K')),
NASAPolynomial(coeffs=[3.76531,0.0649061,-3.74113e-05,1.03544e-08,-1.10998e-12,-8178.74,7.51349], Tmin=(823.874,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (-60.6701,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (448.981,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C=C': 3, 'C-C': 4, 'C-O': 2, 'C-H': 10}
1D rotors:
pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.44 kJ/mol
* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for TB27 exists which is 2.21 kJ/mol lower.
pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 28.67 kJ/mol
External symmetry: 1, optical isomers: 2
Geometry:
C -2.86881700 0.08462600 1.25571500
C -2.73780200 -0.03713900 -0.27237700
C -3.61417500 -1.10871600 -0.84981500
C -4.58161100 -0.90173100 -1.75314000
C -5.44252400 -1.91392100 -2.31940500
C -6.45675000 -1.84534400 -3.23740600
C -6.94880100 -3.17621800 -3.41045700
C -6.20428600 -3.96209000 -2.58994100
O -5.28391500 -3.21474000 -1.91857600
H -2.62552500 -0.86131000 1.74836600
H -2.19184000 0.84902400 1.64690200
H -3.88923900 0.35467000 1.53955500
H -2.96966800 0.92400600 -0.74283200
H -1.69028700 -0.25894700 -0.51633600
H -3.44544000 -2.12151400 -0.49034200
H -4.76735400 0.10375000 -2.12243000
H -6.80604800 -0.95023900 -3.72738600
H -7.74747000 -3.50184100 -4.05767700
H -6.19835300 -5.01702100 -2.37424500
""",
)


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