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changed thermo PBROO3 and fixed indicies of entries
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@NellyMitnik
NellyMitnik committed Sep 23, 2023
1 parent 4d0682b commit 8282572
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147 changes: 77 additions & 70 deletions input/thermo/libraries/2BF_thermo.py
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Original file line number Diff line number Diff line change
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shortDesc = ""
longDesc = """
ARC v1.1.0
ARC projects 2BF_thermo_1, 2BF_thermo_2, 2BF_thermo_3
ARC projects 2BF_thermo_1, 2BF_thermo_2, 2BF_thermo_3, 2BF_thermo_4
Levels of theory used:
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)

entry(
index = 0,
index = 19,
label = "PBROO1",
molecule =
"""
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)

entry(
index = 1,
index = 20,
label = "PBROO2",
molecule =
"""
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)

entry(
index = 2,
index = 21,
label = "PBROO3",
molecule =
"""
multiplicity 2
1 O u0 p2 c0 {5,S} {9,S}
2 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S}
3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S}
4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S}
5 C u0 p0 c0 {1,S} {3,S} {7,D}
6 C u1 p0 c0 {2,S} {4,S} {17,S}
7 C u0 p0 c0 {5,D} {8,S} {18,S}
8 C u0 p0 c0 {7,S} {9,D} {19,S}
9 C u0 p0 c0 {1,S} {8,D} {20,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}
multiplicity 3
1 O u0 p2 c0 {9,S} {11,S}
2 O u0 p2 c0 {3,S} {7,S}
3 O u1 p2 c0 {2,S}
4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S}
5 C u0 p0 c0 {4,S} {8,S} {12,S} {13,S}
6 C u0 p0 c0 {4,S} {9,S} {16,S} {17,S}
7 C u0 p0 c0 {2,S} {10,S} {11,S} {18,S}
8 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S}
9 C u0 p0 c0 {1,S} {6,S} {10,D}
10 C u0 p0 c0 {7,S} {9,D} {22,S}
11 C u1 p0 c0 {1,S} {7,S} {23,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {7,S}
19 H u0 p0 c0 {8,S}
20 H u0 p0 c0 {9,S}
20 H u0 p0 c0 {8,S}
21 H u0 p0 c0 {8,S}
22 H u0 p0 c0 {10,S}
23 H u0 p0 c0 {11,S}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.96064,0.0453376,2.23208e-05,-4.41171e-08,1.51244e-11,2865.56,13.9798], Tmin=(10,'K'), Tmax=(1168.6,'K')),
NASAPolynomial(coeffs=[12.6167,0.0479464,-2.24073e-05,5.00566e-09,-4.34565e-13,-1358.76,-38.5474], Tmin=(1168.6,'K'), Tmax=(3000,'K')),
NASAPolynomial(coeffs=[2.47404,0.169731,-0.000783286,2.02863e-06,-1.80817e-09,-22788.6,21.8703], Tmin=(10,'K'), Tmax=(381.016,'K')),
NASAPolynomial(coeffs=[-0.435429,0.0927259,-5.67218e-05,1.65168e-08,-1.8478e-12,-21786.2,43.344], Tmin=(381.016,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (23.9644,'kJ/mol'),
E0 = (-189.547,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (478.082,'J/(mol*K)'),
CpInf = (557.07,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C-H': 11, 'C-O': 2, 'C=C': 2, 'C-C': 5}
Bond corrections: {'C-H': 12, 'C-C': 6, 'C-O': 3, 'O-O': 1, 'C=C': 1}
1D rotors:
pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 2.12 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: [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: [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.
* Invalidated! pivots: [1, 2], dihedral: [12, 1, 2, 3], 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, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods.Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods.
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods.Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods.
* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods.Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods.
* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods.Bond ([[9, 14]]) broke during the scan. But unable to propose troubleshooting methods.
External symmetry: 1, optical isomers: 2
Geometry:
C -3.07518600 0.58610100 0.83711800
C -3.19258700 -0.63625700 -0.00725500
C -2.80681200 -1.97687100 0.52006600
C -2.68390600 -3.07431800 -0.56144900
C -3.96965700 -3.41041300 -1.23587900
C -4.42173200 -3.29984300 -2.51579500
C -5.76475200 -3.80514800 -2.52654900
C -6.03278300 -4.18501000 -1.25268400
O -4.95219500 -3.95384700 -0.45115600
H -2.10997000 0.62873600 1.35699200
H -3.84733000 0.61993300 1.62468600
H -3.18366300 1.50050300 0.24839000
H -3.78089700 -0.59119000 -0.91814200
H -1.85170500 -1.90394600 1.05845900
H -3.53576200 -2.32130300 1.27367300
H -1.97210300 -2.75647900 -1.32800600
H -2.27429000 -3.97999100 -0.09970800
H -3.86475000 -2.90842800 -3.35248300
H -6.43307500 -3.87334300 -3.37019500
H -6.89236900 -4.61603300 -0.76829200
C -3.11387000 0.53315300 -1.22646600
C -2.29215300 -0.60701900 -0.61825100
C -2.97957700 -1.26239400 0.58403500
C -2.16886700 -2.40697100 1.22671000
C -1.96804500 -3.59184200 0.34365100
C -0.87053000 -4.20034700 -0.18469000
C -1.34383800 -5.31351800 -0.95666600
O -4.68354400 -2.98715200 -2.75477800
O -5.48448000 -2.38883300 -2.08087700
C -2.69500800 -5.30082100 -0.84404500
O -3.09552000 -4.26039300 -0.05548600
H -3.29991200 1.32441300 -0.49329800
H -2.59875000 0.98495100 -2.07857000
H -4.08566100 0.17369200 -1.57789900
H -1.31041600 -0.22678900 -0.30912100
H -2.09647900 -1.36622300 -1.38297900
H -3.17108800 -0.50354700 1.35175700
H -3.95794600 -1.64977500 0.28080800
H -2.67637100 -2.72825000 2.14410800
H -1.18158400 -2.04189800 1.52627200
H 0.15384400 -3.89447100 -0.04128400
H -0.75369500 -6.02162700 -1.51646900
H -3.48197300 -5.92172200 -1.23673200
""",
)

entry(
index = 3,
index = 22,
label = "PBROO4",
molecule =
"""
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)

entry(
index = 4,
index = 23,
label = "PBROO5",
molecule =
"""
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)

entry(
index = 5,
index = 24,
label = "PBROO6",
molecule =
"""
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)

entry(
index = 6,
index = 25,
label = "PBROO7",
molecule =
"""
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)

entry(
index = 7,
index = 26,
label = "PBROO8",
molecule =
"""
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)

entry(
index = 8,
index = 27,
label = "PBROO9",
molecule =
"""
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)

entry(
index = 9,
index = 28,
label = "PBROO10",
molecule =
"""
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)

entry(
index = 10,
index = 29,
label = "PBROO11",
molecule =
"""
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)

entry(
index = 11,
index = 30,
label = "PBROO12",
molecule =
"""
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)

entry(
index = 12,
index = 31,
label = "PBROO13",
molecule =
"""
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)

entry(
index = 0,
index = 32,
label = "TB1",
molecule =
"""
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)

entry(
index = 1,
index = 33,
label = "TB2",
molecule =
"""
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)

entry(
index = 2,
index = 34,
label = "TB3",
molecule =
"""
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)

entry(
index = 3,
index = 35,
label = "TB4",
molecule =
"""
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)

entry(
index = 4,
index = 36,
label = "TB5",
molecule =
"""
Expand Down Expand Up @@ -2739,7 +2746,7 @@
)

entry(
index = 5,
index = 37,
label = "TB6",
molecule =
"""
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)

entry(
index = 6,
index = 38,
label = "TB7",
molecule =
"""
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)

entry(
index = 7,
index = 39,
label = "TB8",
molecule =
"""
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)

entry(
index = 8,
index = 40,
label = "TB9",
molecule =
"""
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)

entry(
index = 10,
index = 41,
label = "TB10",
molecule =
"""
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)

entry(
index = 11,
index = 42,
label = "TB11",
molecule =
"""
Expand Down
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