diff --git a/input/thermo/libraries/2BF_thermo.py b/input/thermo/libraries/2BF_thermo.py index dbaf360461..cfbe0af2e9 100755 --- a/input/thermo/libraries/2BF_thermo.py +++ b/input/thermo/libraries/2BF_thermo.py @@ -3926,5 +3926,317 @@ """, ) +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 +""", +) diff --git a/input/thermo/libraries/2BF_thermo_wo_rotors.py b/input/thermo/libraries/2BF_thermo_wo_rotors.py index 41118fdb5f..f93ae2ab90 100755 --- a/input/thermo/libraries/2BF_thermo_wo_rotors.py +++ b/input/thermo/libraries/2BF_thermo_wo_rotors.py @@ -108,4 +108,258 @@ H -1.62316900 0.93822700 -0.18356100 H -1.64437500 -0.91713300 -0.05948700 """, +) + +entry( + index = 2, + label = "TB20", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {10,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u1 p0 c0 {4,S} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96347,0.00230873,0.000123558,-2.29196e-07,1.37502e-10,22961.8,10.6088], Tmin=(10,'K'), Tmax=(429.631,'K')), + NASAPolynomial(coeffs=[-0.803942,0.0465939,-3.07054e-05,9.63034e-09,-1.15167e-12,23372.4,29.5921], Tmin=(429.631,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (190.906,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C=C': 2, 'C-H': 5, 'C-C': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.44861500 -0.42022700 -1.11985500 +C -1.62990300 -0.31077400 0.13113500 +C -0.18317900 0.01263900 0.01464300 +C 0.69240200 0.67580200 0.82641700 +C 1.76903400 -0.02615000 -1.03950300 +C 1.92836400 0.63240800 0.12347300 +H -1.79558700 -1.39235900 0.11153100 +H -2.02620600 0.08057800 1.06894700 +H -2.20018900 0.12750800 -0.69369400 +H 0.47524200 1.12417300 1.78183700 +H 2.40055200 -0.29604900 -1.86625900 +""", +) + +entry( + index = 3, + label = "TB21", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,D} {4,S} {5,S} +8 C u0 p0 c0 {5,S} {9,D} {21,S} +9 C u1 p0 c0 {8,D} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,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 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.12482,0.0925572,-0.000251538,6.35943e-07,-5.65601e-10,2425.15,15.8297], Tmin=(10,'K'), Tmax=(404.845,'K')), + NASAPolynomial(coeffs=[-1.12152,0.0866053,-5.19839e-05,1.50384e-08,-1.68229e-12,3161.57,37.3249], Tmin=(404.845,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (20.1364,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 13, 'C=C': 1, 'C-C': 6} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.94167600 1.33598800 2.23521600 +C 1.37012100 3.89237700 1.12608200 +C 2.33843300 4.54888200 2.11847300 +C 0.29470800 3.02662200 1.78765800 +C -0.28671900 0.76803200 2.90716300 +C 3.39420100 5.41745900 1.42959800 +C 0.78601600 1.68562300 2.31414900 +C 0.27648100 -0.28042000 3.83398800 +C -0.25717200 -0.64383900 4.96970000 +H 1.76615700 5.16240900 2.82598600 +H 2.83182800 3.76897700 2.70443700 +H 1.93825500 3.27527900 0.42264300 +H 0.87653700 4.67250400 0.53527100 +H -0.17888400 3.55911600 2.62345600 +H -0.52460900 2.81417100 1.08788300 +H -1.06829500 1.35238800 3.39840800 +H -0.76678300 0.27983000 2.04530800 +H 2.93158800 6.22173700 0.84828000 +H 4.06628700 5.87887600 2.15806700 +H 4.00625600 4.82302700 0.74446400 +H 1.21403800 -0.73312600 3.49712100 +H -0.04833700 -1.34234400 5.76596700 +""", +) + +entry( + index = 4, + label = "TB22", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {8,S} {20,S} +8 C u0 p0 c0 {7,S} {9,D} {21,S} +9 C u0 p0 c0 {1,S} {8,D} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,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} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.12708,0.093813,-0.000285092,7.45786e-07,-6.69447e-10,-12020.8,15.3291], Tmin=(10,'K'), Tmax=(402.758,'K')), + NASAPolynomial(coeffs=[-1.83862,0.0871722,-5.19549e-05,1.49212e-08,-1.65813e-12,-11167,40.4042], Tmin=(402.758,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-99.977,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C-H': 13, 'C=C': 2, 'C-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -5.67195400 0.23531500 1.21605000 +C 1.20997600 0.22557900 -0.55238000 +C 2.69599800 -0.02245400 -0.27043600 +C 0.28819400 -0.82659900 0.10020500 +C 3.61092500 1.02281200 -0.91435000 +C -1.15660200 -0.61652400 -0.21374600 +C -2.14184800 -0.38611600 0.71632900 +C -3.49137000 -0.18312700 0.41732300 +C -4.48396100 0.05325900 1.43857300 +H 2.96943400 -1.02128800 -0.63120600 +H 2.86060300 -0.03438800 0.81360100 +H 1.04023900 0.23141200 -1.63598600 +H 0.92757800 1.22127200 -0.19174100 +H 0.59258700 -1.81937200 -0.26161300 +H 0.43945500 -0.82874500 1.18485700 +H 4.66236000 0.81943500 -0.69503300 +H 3.38351100 2.02811700 -0.54688400 +H 3.49482200 1.03423200 -2.00243100 +H -1.43833500 -0.63898000 -1.26526800 +H -1.85517100 -0.36088500 1.76761200 +H -3.84087600 -0.19729400 -0.61103900 +H -4.09617400 0.06159300 2.48083100 +""", +) + +entry( + index = 5, + label = "TB23", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {6,S} {9,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {14,S} +4 O u1 p2 c0 {7,S} +5 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {4,S} {6,D} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {1,S} {8,D} {13,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82836,0.0113383,0.000205512,-4.67924e-07,3.23519e-10,-27304,14.5028], Tmin=(10,'K'), Tmax=(475.163,'K')), + NASAPolynomial(coeffs=[2.02039,0.0576169,-3.86279e-05,1.21726e-08,-1.45286e-12,-27482.9,18.1904], Tmin=(475.163,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-227.052,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'O-O': 1, 'C-C': 2, 'C=C': 2, 'C-O': 4, 'H-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.15159400 -3.05482400 -0.03684300 +O 1.70923300 0.14750800 -1.64863000 +O 2.36791200 1.14656300 -0.83270500 +O 4.50764900 -0.54746700 -0.60278700 +C 1.31277400 -0.90582200 -0.79973200 +C 2.44790400 -1.79659400 -0.40395600 +C 3.88171900 -1.59108700 -0.34286800 +C 4.40402800 -2.88971600 0.09979100 +C 3.34898000 -3.69746400 0.26688500 +H 0.80810900 -0.50677400 0.09041200 +H 0.58624000 -1.49177700 -1.37330100 +H 5.44385100 -3.12338800 0.25859100 +H 3.23442700 -4.72214100 0.57896600 +H 3.28949800 0.80513300 -0.84690800 +""", ) \ No newline at end of file