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added thermo lib entries
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@NellyMitnik
NellyMitnik committed Oct 3, 2023
1 parent 7ced5c7 commit 797741b
Showing 1 changed file with 156 additions and 0 deletions.
156 changes: 156 additions & 0 deletions input/thermo/libraries/2BF_thermo.py
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Original file line number Diff line number Diff line change
Expand Up @@ -3161,4 +3161,160 @@
H -3.54501300 -0.72438800 1.26309300
H -3.78115100 -0.99656800 -0.45791800
""",
)

entry(
index = 44,
label = "TB14",
molecule =
"""
multiplicity 3
1 O u0 p2 c0 {6,D}
2 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S}
3 C u0 p0 c0 {6,S} {9,S} {12,S} {13,S}
4 C u0 p0 c0 {8,S} {14,S} {15,S} {16,S}
5 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S}
6 C u0 p0 c0 {1,D} {2,S} {3,S}
7 C u0 p0 c0 {2,S} {8,D} {20,S}
8 C u0 p0 c0 {4,S} {7,D} {21,S}
9 C u2 p0 c0 {3,S} {5,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 H u0 p0 c0 {5,S}
18 H u0 p0 c0 {5,S}
19 H u0 p0 c0 {5,S}
20 H u0 p0 c0 {7,S}
21 H u0 p0 c0 {8,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[2.67908,0.138049,-0.000523506,1.16255e-06,-9.1297e-10,22200.3,16.277], Tmin=(10,'K'), Tmax=(422.486,'K')),
NASAPolynomial(coeffs=[2.35691,0.0715783,-4.06818e-05,1.11923e-08,-1.19838e-12,22848,24.8966], Tmin=(422.486,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (184.551,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (490.554,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C-H': 12, 'C=O': 1, 'C-C': 6, 'C=C': 1}
1D rotors:
pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 1.76 kJ/mol
* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods.
pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 9.94 kJ/mol
pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 8.63 kJ/mol
* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 8], invalidation reason: Another conformer for R1 exists which is 0.60 kJ/mol lower.
pivots: [8, 9], dihedral: [7, 8, 9, 18], rotor symmetry: 3, max scan energy: 7.96 kJ/mol
External symmetry: 1, optical isomers: 2
Geometry:
C -0.05707200 1.00261300 0.26980600
C -1.39793500 0.61486900 0.72887300
C -2.56525500 0.05165200 0.02862500
C -2.22550700 -1.38089900 -0.43312300
O -1.74009200 -1.58300600 -1.52092900
C -2.50304200 -2.49082200 0.57625100
C -1.84092200 -3.79695700 0.25185300
C -1.14136000 -4.52284000 1.12062900
C -0.47735600 -5.83277600 0.81335800
H 0.43510300 0.18862600 -0.28441100
H -0.09358500 1.87502900 -0.40231200
H -2.81241800 0.64008400 -0.86827100
H -3.44115100 0.03993900 0.68723900
H -2.23184700 -2.13789400 1.57640800
H -3.59952000 -2.60416200 0.58950500
H -1.94832300 -4.13881800 -0.77419300
H -1.02758000 -4.15629800 2.14086100
H 0.60186300 -5.78008700 0.99531800
H -0.63223600 -6.12555200 -0.22754900
H -0.86478600 -6.63292100 1.45415100
H 0.59001700 1.26804000 1.11146200
""",
)

entry(
index = 45,
label = "TB15",
molecule =
"""
1 O u0 p2 c0 {5,D}
2 C u0 p0 c0 {5,S} {8,S} {10,S} {11,S}
3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S}
4 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S}
5 C u0 p0 c0 {1,D} {2,S} {3,S}
6 C u0 p0 c0 {3,S} {7,D} {18,S}
7 C u0 p0 c0 {4,S} {6,D} {19,S}
8 C u0 p0 c0 {2,S} {9,D} {17,S}
9 C u0 p0 c0 {8,D} {20,S} {21,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 H u0 p0 c0 {8,S}
18 H u0 p0 c0 {6,S}
19 H u0 p0 c0 {7,S}
20 H u0 p0 c0 {9,S}
21 H u0 p0 c0 {9,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[2.96268,0.106184,-0.000313285,6.81615e-07,-5.3822e-10,-12623.2,15.8341], Tmin=(10,'K'), Tmax=(427.56,'K')),
NASAPolynomial(coeffs=[1.44846,0.0748472,-4.3708e-05,1.23683e-08,-1.35979e-12,-12077.8,26.7166], Tmin=(427.56,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (-104.981,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (494.711,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C-H': 12, 'C=O': 1, 'C-C': 5, 'C=C': 2}
1D rotors:
* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for P1 exists which is 0.70 kJ/mol lower.
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods.
pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 6.46 kJ/mol
pivots: [6, 7], dihedral: [4, 6, 7, 8], rotor symmetry: 1, max scan energy: 16.02 kJ/mol
pivots: [8, 9], dihedral: [7, 8, 9, 19], rotor symmetry: 3, max scan energy: 7.92 kJ/mol
External symmetry: 1, optical isomers: 2
Geometry:
C -3.84404700 0.35346400 0.33515000
C -2.52762700 0.40135300 0.16209500
C -1.55125200 -0.53832500 0.80544900
C -0.48964300 -1.08402200 -0.14742100
O -0.28235100 -0.60126100 -1.23573600
C 0.30411100 -2.29614700 0.35076600
C -0.41302800 -3.57203900 -0.01371100
C -0.89402800 -4.45604500 0.85922000
C -1.61044000 -5.72366200 0.49816100
H -4.50447800 1.06227400 -0.15124400
H -4.31280100 -0.39542700 0.96705600
H -2.09264500 1.15142200 -0.49136100
H -2.05926900 -1.37319200 1.29824500
H -0.99086900 -0.01954000 1.59988300
H 1.28181900 -2.25742200 -0.13837700
H 0.44481900 -2.24131000 1.43449400
H -0.53984500 -3.74764000 -1.08044200
H -0.75735100 -4.26821800 1.92398600
H -1.08135700 -6.60010200 0.88844400
H -1.70498700 -5.83720000 -0.58404700
H -2.61619900 -5.74561100 0.93226700
""",
)

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