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added thermo lib entry
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@NellyMitnik
NellyMitnik committed Oct 3, 2023
1 parent 5851ba2 commit f745bf9
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154 changes: 154 additions & 0 deletions input/thermo/libraries/2BF_thermo.py
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Expand Up @@ -3471,4 +3471,158 @@
""",
)

entry(
index = 48,
label = "TB18",
molecule =
"""
multiplicity 3
1 O u1 p2 c0 {8,S}
2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S}
3 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S}
4 C u0 p0 c0 {6,S} {9,S} {17,S} {18,S}
5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S}
6 C u0 p0 c0 {4,S} {8,D} {19,S}
7 C u0 p0 c0 {3,S} {9,D} {20,S}
8 C u0 p0 c0 {1,S} {6,D} {21,S}
9 C u1 p0 c0 {4,S} {7,D}
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 {5,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {5,S}
17 H u0 p0 c0 {4,S}
18 H u0 p0 c0 {4,S}
19 H u0 p0 c0 {6,S}
20 H u0 p0 c0 {7,S}
21 H u0 p0 c0 {8,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.03486,0.0998102,-0.000274873,6.22842e-07,-5.1755e-10,22922.8,17.5468], Tmin=(10,'K'), Tmax=(411.281,'K')),
NASAPolynomial(coeffs=[1.12384,0.0778508,-4.69093e-05,1.36241e-08,-1.52967e-12,23422.9,29.2373], Tmin=(411.281,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (190.565,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (494.711,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C-O': 1, 'C-H': 12, 'C-C': 5, 'C=C': 2}
1D rotors:
pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.94 kJ/mol
pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 21.49 kJ/mol
pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 10.82 kJ/mol
* Invalidated! pivots: [5, 6], dihedral: [4, 5, 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: [5, 6, 7, 8], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods.
* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: Another conformer for R1 exists which is 7.30 kJ/mol lower.
External symmetry: 1, optical isomers: 2
Geometry:
C -2.30995000 -0.66834100 -1.76561000
C -1.49442000 -0.74764400 -0.47223200
C -1.12705500 0.63854600 0.08366100
C -0.35054200 0.55572600 1.38676600
C 0.83811800 1.06694300 1.60837400
C 1.87478800 1.84731500 0.88699400
C 2.91493100 0.94136700 0.31162900
C 3.05669100 0.75845100 -1.09854200
O 2.34537200 1.32306500 -1.93419100
H -2.55772500 -1.66559400 -2.13902600
H -3.24929800 -0.12871200 -1.60940300
H -1.75400000 -0.14744900 -2.55070000
H -0.57425700 -1.31468800 -0.64877800
H -2.05792000 -1.30357600 0.28644400
H -2.04977100 1.20698600 0.26116800
H -0.54963500 1.19013100 -0.66348700
H -0.84616600 0.01185000 2.19330100
H 1.42014700 2.42894300 0.07495000
H 2.34305800 2.56178300 1.57818500
H 3.54718400 0.36780600 0.98233600
H 3.85598000 0.06691100 -1.42376200
""",
)

entry(
index = 49,
label = "TB19",
molecule =
"""
1 O u0 p2 c0 {9,D}
2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S}
3 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S}
4 C u0 p0 c0 {7,S} {8,S} {14,S} {15,S}
5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S}
6 C u0 p0 c0 {3,S} {7,D} {19,S}
7 C u0 p0 c0 {4,S} {6,D} {20,S}
8 C u0 p0 c0 {4,S} {9,D} {21,S}
9 C u0 p0 c0 {1,D} {8,D}
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 {5,S}
17 H u0 p0 c0 {5,S}
18 H u0 p0 c0 {5,S}
19 H u0 p0 c0 {6,S}
20 H u0 p0 c0 {7,S}
21 H u0 p0 c0 {8,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[2.81605,0.119304,-0.000370106,7.58278e-07,-5.65499e-10,-10038.2,14.8821], Tmin=(10,'K'), Tmax=(441.307,'K')),
NASAPolynomial(coeffs=[2.81407,0.0708196,-4.04504e-05,1.12339e-08,-1.21627e-12,-9565.71,20.2411], Tmin=(441.307,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (-83.4897,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (490.554,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C=O': 1, 'C-H': 12, 'C-C': 5, 'C=C': 2}
1D rotors:
pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.85 kJ/mol
* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for P1 exists which is 1.42 kJ/mol lower.
pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 9.62 kJ/mol
pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 13.62 kJ/mol
pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 9.69 kJ/mol
External symmetry: 1, optical isomers: 2
Geometry:
C -3.36023700 0.44824800 -1.34226400
C -2.68098900 -0.34704700 -0.22432600
C -2.06740700 0.55182700 0.86489700
C -1.36096300 -0.22169800 1.94194600
C -1.68539300 -0.22044600 3.23371600
C -0.97115100 -1.01233000 4.29893000
C -1.88324700 -2.02340000 4.97923000
C -2.18114900 -1.98786100 6.25492300
O -2.43756600 -1.95087900 7.39073700
H -4.17087300 1.06979700 -0.94944500
H -2.64919300 1.11148500 -1.84475500
H -3.78785000 -0.21490400 -2.09895600
H -1.89594800 -0.98275800 -0.65071800
H -3.40393600 -1.02532200 0.24189800
H -1.35630700 1.23995900 0.38731800
H -2.85069300 1.17470700 1.31098900
H -0.52026200 -0.83524600 1.61507000
H -2.52953400 0.37714500 3.57500600
H -0.56527500 -0.33280000 5.05621300
H -0.11442200 -1.53283500 3.85749200
H -2.34304900 -2.81097800 4.39405200
""",
)

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