diff --git a/input/thermo/libraries/Aromatics_1dHR.py b/input/thermo/libraries/Aromatics_1dHR.py new file mode 100644 index 0000000000..3da060bf9f --- /dev/null +++ b/input/thermo/libraries/Aromatics_1dHR.py @@ -0,0 +1,35364 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Aromatics_1dHR" +shortDesc = "Species relevant to PAH formation, up to Benzo[a]pyrene (C20H12)" +longDesc = """ +This library includes species from various potential energy surfaces relevant +to PAH formation up to Benzo[a]pyrene (C20H12). + +Energies obtained using CBS-QB3, with 1D hindered-rotor scans using B3LYP/CBSB7. + +Electronic structure calculations performed by multiple people: +- Dr. Istvan Lengyel at SABIC +- Mengjie Liu +- Te-Chun Chu + +Calculations performed using Gaussian on multiple servers: +- SABIC servers: Gaussian 09 +- Pharos: Gaussian 03 and Gaussian 16 +- RMG: Gaussian 16 +- C3DDB: Gaussian 09 + +Many quantum calculations were performed with the assistance of ARC. +Thermochemistry calculated and fitted with Arkane, using bond additivity +corrections from Petersson et al. 1998, because their training +set included aromatic species (https://doi.org/10.1063/1.477794). +""" +entry( + index = 0, + label = "C4H3O2", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u1 p0 c0 {1,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.50542,0.0295451,-3.30747e-06,-1.42277e-08,6.48353e-12,-19249.9,18.7057], Tmin=(200,'K'), Tmax=(1085.07,'K')), + NASAPolynomial(coeffs=[7.76636,0.0208944,-1.12963e-05,2.93642e-09,-2.94825e-13,-21458.1,-15.9252], Tmin=(1085.07,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-161.454,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-C': 2, 'C=C': 1, 'C=O': 1, 'C-H': 3} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.09126600 -0.00993700 0.00206000 +C -0.05481800 1.18224700 0.01000100 +C -1.20605000 2.05676500 0.03090900 +C -0.75471800 3.36663700 0.03149300 +C 0.63432300 3.31290300 0.01187800 +H 1.37309500 4.09943300 0.00593300 +O 1.09357800 2.05396100 -0.00107300 +H -2.21925100 1.68934400 0.04314100 +H -1.34463500 4.26984600 0.04454900 +""", +) + +entry( + index = 1, + label = "C4H5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.50021,0.0305927,-9.83406e-06,-7.80542e-09,4.59501e-12,42074.7,17.2136], Tmin=(200,'K'), Tmax=(1070.92,'K')), + NASAPolynomial(coeffs=[8.18469,0.017778,-8.90671e-06,2.21354e-09,-2.17483e-13,39946.1,-18.7467], Tmin=(1070.92,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (348.456,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (203.705,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C=C': 2, 'C-H': 5} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 28.76 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.04442300 1.00024500 0.00703000 +H -0.20225000 -0.05054800 0.00375000 +C 1.12622000 1.74950800 0.00063600 +C 1.14601500 3.21094800 0.00836300 +C 2.26524900 3.94057500 0.00160600 +H 2.10584000 1.25647300 -0.01131600 +H 0.17760900 3.70275900 0.02027600 +H 2.23532100 5.02328300 0.00771200 +H 3.24637300 3.47634600 -0.01026800 +""", +) + +entry( + index = 2, + label = "C5H5O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 C u0 p0 c0 {3,D} {4,S} {8,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u1 p0 c0 {1,S} {3,S} {10,S} +6 C u0 p0 c0 {1,S} {4,D} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.2125,0.0326607,2.81559e-06,-2.18381e-08,8.95153e-12,7792.99,18.9809], Tmin=(200,'K'), Tmax=(1081.11,'K')), + NASAPolynomial(coeffs=[6.98765,0.028433,-1.50993e-05,3.87351e-09,-3.85132e-13,5542.63,-13.9638], Tmin=(1081.11,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (63.2179,'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-C': 2, 'C-H': 5} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.02941700 1.08858600 0.00925100 +H 0.10136600 0.01729900 0.00177600 +C -1.21529200 1.74683900 0.02889700 +C -1.25665200 3.16339700 0.03702100 +C -0.00524400 3.82802900 0.02344900 +C 1.15348800 3.12302800 0.00390900 +O 1.18618400 1.74364300 -0.00382300 +H -2.12407700 1.15678200 0.03818500 +H -2.18977200 3.70676400 0.05274500 +H 0.05764200 4.90972800 0.02831100 +H 2.14866400 3.54081500 -0.00751200 +""", +) + +entry( + index = 3, + label = "C5H6", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {2,D} {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.46294,0.0433936,-1.17131e-05,-1.5168e-08,8.81087e-12,15511.5,34.657], Tmin=(200,'K'), Tmax=(956.093,'K')), + NASAPolynomial(coeffs=[3.85235,0.0316009,-1.61622e-05,3.93717e-09,-3.69229e-13,13635.3,0.976403], Tmin=(956.093,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (125.285,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 3, 'C-H': 6} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.03003500 1.35383200 0.01065100 +C 1.33727900 1.89034200 -0.00007000 +C 2.21541300 0.87049600 -0.01462700 +C 1.45886700 -0.43036000 -0.01427600 +C 0.01959500 0.00893500 0.00262700 +H -0.92682200 1.96016400 0.02304300 +H 1.58240400 2.94481900 0.00335500 +H 3.29431900 0.94284300 -0.02502200 +H 1.69154500 -1.04120000 -0.89717900 +H 1.70914600 -1.05095700 0.85693500 +H -0.82061200 -0.67182400 0.00727500 +""", +) + +entry( + index = 4, + label = "C6H4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {6,S} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {3,S} {5,T} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.85981,0.0465287,-2.83623e-05,2.99936e-09,2.2519e-12,54472.5,31.9963], Tmin=(200,'K'), Tmax=(1015.29,'K')), + NASAPolynomial(coeffs=[6.05006,0.0258273,-1.32338e-05,3.2143e-09,-2.99995e-13,52327.1,-8.93966], Tmin=(1015.29,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (449.674,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C=C': 4, 'C-H': 4} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 5.35549600 -1.52998200 -0.00671000 +C 4.99336100 -0.50559100 -0.61223100 +C 4.24091200 0.54023800 -0.11119300 +C 3.91061900 0.30377200 1.23917700 +C 4.31954300 -0.85307500 1.92300500 +C 5.09005800 -1.86178800 1.30874700 +H 3.92668800 1.43101100 -0.63954600 +H 3.31862000 1.04453800 1.76717100 +H 4.03324400 -0.97775100 2.96245800 +H 5.40602900 -2.75368100 1.83416200 +""", +) + +entry( + index = 5, + label = "C6H4O", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,D} {9,S} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 C u0 p0 c0 {2,D} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {7,D} {10,S} +6 C u0 p0 c0 {4,S} {7,D} {11,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.428703,0.0452496,-2.17023e-05,-3.67125e-09,4.22471e-12,33954.4,23.5495], Tmin=(200,'K'), Tmax=(1064.71,'K')), + NASAPolynomial(coeffs=[9.72419,0.0245083,-1.24596e-05,3.05074e-09,-2.90895e-13,31171.2,-25.6534], Tmin=(1064.71,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (280.397,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C=C': 3, 'C-C': 3, 'C-H': 4} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.18808700 0.03839900 0.16656300 +C 2.36543900 0.06246000 -0.11862100 +C 3.19955100 -1.23485500 -0.18374800 +C 4.43631400 -0.97429700 -0.52490900 +C 5.20089300 0.07114200 -0.81154000 +C 4.52157400 1.30615400 -0.41425200 +C 3.19428500 1.29471200 -0.13868500 +H 2.82617400 -2.05230200 0.41903800 +H 5.99418300 0.09535900 -1.54774000 +H 5.05069700 2.24631000 -0.53504500 +H 2.64322300 2.21549800 0.00528900 +""", +) + +entry( + index = 6, + label = "C6H4O2_1", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,D} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {1,S} {5,S} {8,D} +7 O u0 p2 c0 {1,D} +8 O u0 p2 c0 {6,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.0147833,0.0520951,-2.96754e-05,1.66972e-09,2.76035e-12,-11854.6,25.3018], Tmin=(200,'K'), Tmax=(1068.41,'K')), + NASAPolynomial(coeffs=[9.90664,0.0280772,-1.42294e-05,3.43432e-09,-3.20688e-13,-14711.2,-26.5519], Tmin=(1068.41,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-100.66,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 2, 'C-C': 4, 'C=C': 2, 'C-H': 4} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O -0.01857300 0.11370500 -0.61017000 +C -0.04290700 1.23877700 -0.16393500 +C -1.29385400 1.97348800 0.09961200 +C -1.26297900 3.22258200 0.59928900 +C -0.01092000 3.91317800 0.90462900 +C 1.19268000 3.34491600 0.70630800 +C 1.29772600 1.97833200 0.16264600 +O 2.35617400 1.42454600 -0.03357600 +H -2.22005500 1.45857000 -0.12784100 +H -2.18898000 3.75486600 0.79032100 +H -0.07765800 4.91950900 1.30479700 +H 2.12262700 3.85384000 0.93191000 +""", +) + +entry( + index = 7, + label = "C6H4O2_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,D} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {8,D} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 O u0 p2 c0 {1,D} +8 O u0 p2 c0 {4,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.0299148,0.0516441,-2.84659e-05,5.23866e-10,3.12777e-12,-15856.8,24.3764], Tmin=(200,'K'), Tmax=(1066.63,'K')), + NASAPolynomial(coeffs=[9.87157,0.0281519,-1.42945e-05,3.458e-09,-3.23677e-13,-18719.4,-27.316], Tmin=(1066.63,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-133.934,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 2, 'C-C': 4, 'C=C': 2, 'C-H': 4} + +External symmetry: 4, optical isomers: 1 + +Geometry: +O 0.00264400 -0.04417900 0.00474500 +C -0.01387200 1.17386500 0.01107700 +C -1.29207300 1.93193800 0.03085600 +C -1.31025300 3.27077500 0.03758300 +C -0.05311100 4.06343300 0.02544400 +O -0.06962900 5.28147800 0.03162200 +C 1.22508800 3.30536100 0.00555200 +C 1.24326900 1.96652300 -0.00117400 +H -2.19536300 1.33203600 0.03945200 +H -2.22949200 3.84582300 0.05210500 +H 2.12837700 3.90526300 -0.00310500 +H 2.16250600 1.39147600 -0.01575700 +""", +) + +entry( + index = 8, + label = "C6H5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.59311,0.0474291,-1.83384e-05,-1.06198e-08,7.58265e-12,40767.9,36.2255], Tmin=(200,'K'), Tmax=(965.582,'K')), + NASAPolynomial(coeffs=[5.05022,0.0308415,-1.59891e-05,3.92751e-09,-3.70238e-13,38589,-4.02059], Tmin=(965.582,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (335.203,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C=C': 3, 'C-H': 5} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.02710000 1.35360000 0.00900000 +C 1.17020000 2.11660000 0.00200000 +C 2.38790000 1.42170000 -0.01320000 +C 2.39890000 0.02690000 -0.02050000 +C 1.20460000 -0.69370000 -0.01270000 +C -0.02480000 -0.01970000 0.00260000 +H 1.14490000 3.20060000 0.00780000 +H 3.32140000 1.97480000 -0.01940000 +H 3.34480000 -0.50220000 -0.03230000 +H 1.22180000 -1.77870000 -0.01840000 +H -0.96170000 -0.56550000 0.00880000 +""", +) + +entry( + index = 9, + label = "C6H5O_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u1 p0 c0 {2,S} {6,S} {11,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.25216,0.0459037,-1.42312e-05,-1.23486e-08,7.07393e-12,27034.5,24.3926], Tmin=(200,'K'), Tmax=(1070.56,'K')), + NASAPolynomial(coeffs=[9.92726,0.0279053,-1.44452e-05,3.62192e-09,-3.5387e-13,23922.7,-27.8019], Tmin=(1070.56,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (222.72,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-C': 6, 'C=C': 1, 'C-H': 5} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.00094100 0.08021500 -0.02857000 +C -0.01364400 1.26625600 0.05611500 +C -0.82982300 2.51228000 0.04029800 +C -1.16859800 3.11137200 1.35355000 +H -2.18348700 3.22299000 1.70694800 +C -0.01037500 3.44358500 2.04615000 +C 1.13334400 3.14226700 1.31607500 +C 0.76810100 2.53373800 0.01439000 +H -1.44036700 2.69508900 -0.84056800 +H 0.00015200 3.86405600 3.04376900 +H 2.15583300 3.28124600 1.63627200 +H 1.34443300 2.73220600 -0.88591900 +""", +) + +entry( + index = 10, + label = "C6H5O_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {9,S} +3 C u0 p0 c0 {2,B} {4,B} {10,S} +4 C u0 p0 c0 {3,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {1,B} {5,B} {8,S} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.726511,0.0388532,-8.73235e-07,-2.18133e-08,9.42545e-12,4442.24,21.7498], Tmin=(200,'K'), Tmax=(1075.58,'K')), + NASAPolynomial(coeffs=[7.84942,0.0312314,-1.65565e-05,4.21642e-09,-4.1542e-13,1818.6,-18.2065], Tmin=(1075.58,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (35.0995,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'C-C': 3, 'C=C': 3, 'C-H': 5} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.00210500 -0.04042200 0.00498200 +C -0.01431600 1.21072600 0.01094900 +C -1.26233400 1.95352700 0.03096200 +C -1.26677800 3.32821100 0.03756300 +C -0.05297700 4.04136000 0.02497100 +C 1.18017800 3.36121400 0.00556900 +C 1.21297100 1.98708600 -0.00138200 +H 2.14382100 1.43245500 -0.01630700 +H -2.17723600 1.37287500 0.04033900 +H -2.20458200 3.87249600 0.05257800 +H -0.06768500 5.12515200 0.03027700 +H 2.10292300 3.93070900 -0.00391900 +""", +) + +entry( + index = 11, + label = "C6H5O_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u1 p0 c0 {1,S} {12,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 O u0 p2 c0 {6,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.510895,0.0431133,-1.2047e-05,-1.24857e-08,6.85112e-12,21712.1,26.8767], Tmin=(200,'K'), Tmax=(1061.07,'K')), + NASAPolynomial(coeffs=[8.64382,0.0287174,-1.46873e-05,3.61861e-09,-3.46765e-13,19070.7,-17.1563], Tmin=(1061.07,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (178.621,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (278.535,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-C': 4, 'C=C': 2, 'C-H': 5} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 4.12 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.77523700 0.89772000 0.45943100 +C 0.32210500 0.78147300 0.04903900 +C 1.41826200 1.86231200 -0.05871500 +C 2.25593200 1.75230900 -1.31038700 +C 2.25461900 2.94290900 -1.93349300 +C 1.42688800 3.89356800 -1.17643400 +C 0.92582000 3.28668800 -0.08589600 +H 2.03942200 1.67322100 0.83098200 +H 2.75813300 0.84539400 -1.61406400 +H 2.77576200 3.18095700 -2.85145600 +H 1.25287700 4.92100500 -1.46903500 +H 0.26421800 3.70225400 0.65972800 +""", +) + +entry( + index = 12, + label = "C6H5O2_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {8,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {2,B} {6,B} {10,S} +6 C u0 p0 c0 {4,B} {5,B} {11,S} +7 O u0 p2 c0 {1,S} {13,S} +8 O u1 p2 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.158427,0.0518578,-1.9539e-05,-9.92858e-09,6.66791e-12,-21573.2,26.4454], Tmin=(200,'K'), Tmax=(1064.08,'K')), + NASAPolynomial(coeffs=[10.2386,0.0310336,-1.59235e-05,3.9326e-09,-3.77483e-13,-24819.5,-29.2173], Tmin=(1064.08,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-181.624,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'C=O': 1, 'H-O': 1, 'C-H': 4, 'C=C': 2, 'C-C': 4} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 1.07965100 0.01300400 -0.06205300 +O 2.35961900 2.28382500 0.22054000 +C 2.40809300 -0.03214000 -0.00586700 +C 3.08195100 1.26312200 0.15275500 +C 3.12384400 -1.21975300 -0.09042900 +C 4.52054600 1.24993000 0.21712300 +C 4.51082300 -1.16621000 -0.02183000 +C 5.20258600 0.06484900 0.13127200 +H 5.08045300 -2.08593800 -0.08661800 +H 5.02386800 2.20190000 0.33407300 +H 6.28534700 0.05577000 0.17980300 +H 2.59601100 -2.15825100 -0.20716800 +H 0.86521000 0.96686500 0.02231900 +""", +) + +entry( + index = 13, + label = "C6H5O2_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {10,D} +5 C u1 p0 c0 {4,S} {6,S} {12,S} +6 C u0 p0 c0 {3,D} {5,S} {13,S} +7 O u0 p2 c0 {1,S} {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {4,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.153243,0.0512473,-1.693e-05,-1.25531e-08,7.47948e-12,-1603.72,27.3379], Tmin=(200,'K'), Tmax=(1067.4,'K')), + NASAPolynomial(coeffs=[10.2706,0.0315285,-1.64032e-05,4.09612e-09,-3.96582e-13,-4930.94,-28.7929], Tmin=(1067.4,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-15.6026,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C=O': 1, 'C-C': 5, 'C=C': 1, 'C-H': 5} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.05331600 0.00354600 -0.30530200 +C -0.00014800 1.20310100 -0.06021200 +C -1.25679400 1.90997500 0.14324900 +H -2.14682900 1.29760400 0.22491300 +C -1.33866400 3.30137200 0.08846900 +C -0.22083900 4.10068100 -0.06738100 +C 1.12718700 3.51688800 -0.01677500 +O 1.44872600 2.78617500 1.18783000 +C 1.25714000 2.03039200 -0.00697500 +H -2.31649000 3.76940700 0.13719300 +H -0.32139000 5.17095300 -0.20335200 +H 1.95423900 4.10790800 -0.39809200 +H 2.14554400 1.54798700 -0.40657300 +""", +) + +entry( + index = 14, + label = "C6H5O2_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,D} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u1 p0 c0 {3,S} {7,S} {12,S} +6 C u0 p0 c0 {4,D} {7,S} {13,S} +7 O u0 p2 c0 {5,S} {6,S} +8 O u0 p2 c0 {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.311367,0.0561777,-3.10481e-05,7.76046e-10,3.32802e-12,1247.8,27.982], Tmin=(200,'K'), Tmax=(1064.99,'K')), + NASAPolynomial(coeffs=[10.3283,0.0306444,-1.54069e-05,3.70589e-09,-3.45905e-13,-1836.64,-27.8593], Tmin=(1064.99,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (8.10398,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-C': 2, 'C=C': 3, 'C-H': 5} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.02839500 0.26226700 0.94576700 +C 0.01223600 1.30711800 0.28566900 +C -1.28048200 1.83089300 -0.07623500 +H -2.14822300 1.27694300 0.25183000 +O -1.64761700 2.93419000 -0.77988500 +C -0.84687900 3.86832500 -1.34686200 +C 0.49408700 3.95869500 -1.37011400 +C 1.48689400 3.07574700 -0.79206900 +C 1.29648000 1.94596500 -0.08721200 +H -1.46602200 4.61278100 -1.82988500 +H 0.87060500 4.82374000 -1.90395100 +H 2.51497700 3.38206600 -0.96040800 +H 2.15344800 1.39298100 0.28005500 +""", +) + +entry( + index = 15, + label = "C6H5O2_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {8,S} +2 C u1 p0 c0 {1,S} {4,S} {7,S} +3 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,S} {11,D} {12,S} +6 C u0 p0 c0 {4,D} {13,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 O u0 p2 c0 {5,D} +12 H u0 p0 c0 {5,S} +13 O u0 p2 c0 {6,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.44094,0.0525352,-3.58723e-05,1.09696e-08,-9.78895e-13,-4121.2,17.5086], Tmin=(200,'K'), Tmax=(1206.68,'K')), + NASAPolynomial(coeffs=[11.7214,0.02824,-1.37124e-05,3.16918e-09,-2.83182e-13,-6831.86,-30.9594], Tmin=(1206.68,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-34.8505,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'C=C': 3, 'C-C': 2, 'C=O': 1, 'C-H': 5} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.15514800 -1.25896500 -0.00366000 +C -0.09844000 -0.10308600 0.00177000 +C -0.04847600 1.22699500 0.00816100 +C 1.16211700 1.98631000 0.00131900 +H 2.10254000 1.44487200 -0.00991400 +C 1.19177900 3.37550100 0.00836100 +C 2.34349800 4.14277100 0.00206000 +C 2.30341300 5.58803900 0.01008300 +O 3.28845000 6.30881200 0.00501200 +H -1.01617100 1.71930500 0.01929600 +H 0.23811100 3.90235100 0.01972000 +H 3.32605900 3.67995500 -0.00918500 +H 1.28067700 6.02734100 0.02147600 +""", +) + +entry( + index = 16, + label = "C6H5O2_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 C u1 p0 c0 {1,S} {5,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,S} {6,S} {12,D} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 O u0 p2 c0 {1,S} {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 O u0 p2 c0 {5,D} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.228601,0.0526504,-2.01178e-05,-9.93428e-09,6.74164e-12,3005.34,27.6172], Tmin=(200,'K'), Tmax=(1065.84,'K')), + NASAPolynomial(coeffs=[10.5052,0.0310659,-1.60559e-05,3.98446e-09,-3.83728e-13,-344.862,-29.834], Tmin=(1065.84,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (22.6921,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-C': 4, 'C=C': 2, 'C-H': 5} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.00516000 -0.05878500 0.16064000 +C 0.00089200 1.17555400 0.08802300 +C -1.22738000 1.92712600 -0.04360800 +H -2.14025800 1.36452000 -0.20035600 +C -1.24424500 3.38243700 0.01587300 +O -0.68888600 3.97739900 1.22126100 +C 0.07362700 4.08919800 0.01661800 +C 1.30885500 3.27306500 -0.05739100 +C 1.27292500 1.93750600 0.03916400 +H -2.12241400 3.90279000 -0.35330500 +H 0.11245500 5.09685800 -0.38963400 +H 2.25242700 3.79709000 -0.17150200 +H 2.17467100 1.33605300 0.02612700 +""", +) + +entry( + index = 17, + label = "C6H5O2_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u1 p0 c0 {1,S} {5,S} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {2,S} {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.233267,0.0521042,-1.77886e-05,-1.23545e-08,7.50586e-12,33060.3,27.2997], Tmin=(200,'K'), Tmax=(1070.2,'K')), + NASAPolynomial(coeffs=[10.7274,0.0310663,-1.62339e-05,4.07684e-09,-3.97109e-13,29573,-31.6549], Tmin=(1070.2,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (272.563,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-C': 4, 'C=C': 2, 'O-O': 1, 'C-H': 5} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.02810000 1.04140000 0.08490000 +H 0.01810000 -0.04000000 0.05750000 +C -1.21640000 1.71870000 -0.00680000 +C -1.31690000 3.14100000 0.02080000 +C -0.18680000 3.93940000 0.32550000 +C 0.99270000 3.26300000 0.33350000 +O 2.16800000 3.40860000 1.01450000 +O 2.30220000 1.90360000 1.04720000 +C 1.20810000 1.85250000 -0.00430000 +H -2.13570000 1.14980000 -0.09680000 +H -2.29180000 3.60310000 -0.06900000 +H -0.27740000 4.96930000 0.64600000 +H 1.75640000 1.66980000 -0.94040000 +""", +) + +entry( + index = 18, + label = "C6H5O2_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {9,D} +4 C u0 p0 c0 {2,D} {6,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.476497,0.0589511,-3.63726e-05,4.9191e-09,2.1447e-12,6686.26,29.3247], Tmin=(200,'K'), Tmax=(1072.14,'K')), + NASAPolynomial(coeffs=[10.9642,0.0299965,-1.5071e-05,3.61733e-09,-3.36809e-13,3444,-30.3467], Tmin=(1072.14,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (53.251,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-O': 1, 'C-H': 5, 'C=C': 2, 'C-C': 4} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.25500800 0.10573900 -0.38829600 +C -0.07630400 1.35723700 0.01803400 +C -0.85831800 1.78273100 1.23289100 +C -0.38189000 2.66363800 2.12399000 +C 0.96780900 3.18904200 2.00105400 +C 1.83603500 2.78887400 1.04851400 +C 1.49477200 1.77421100 0.04526200 +O 2.26400300 1.31073100 -0.74906300 +H -0.33406500 2.05758200 -0.81618800 +H -1.84114400 1.33547600 1.33773500 +H -0.97766900 2.97216900 2.97554800 +H 1.29859100 3.91382500 2.73863200 +H 2.85750700 3.14974400 1.01299800 +""", +) + +entry( + index = 19, + label = "C6H5O2_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 O u0 p2 c0 {1,S} {7,S} +7 C u1 p0 c0 {6,S} {13,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 O u0 p2 c0 {7,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.450451,0.0582732,-3.59733e-05,4.58127e-09,2.29423e-12,2955.52,30.9558], Tmin=(200,'K'), Tmax=(1070.09,'K')), + NASAPolynomial(coeffs=[11.2319,0.028728,-1.43557e-05,3.4473e-09,-3.22334e-13,-353.329,-29.9743], Tmin=(1070.09,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (22.2373,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (303.478,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-O': 2, 'C-C': 3, 'C=C': 2, 'C-H': 5} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan has a barrier larger than 40 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 10.41 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.70214600 1.17181600 0.28594700 +C 0.43015000 0.90709500 0.04471200 +O 1.48236800 1.66485400 -0.13658300 +C 1.26829000 3.13876500 -0.02602700 +C 1.30604100 3.64489300 1.39428600 +C 2.24833400 4.59483000 1.47811300 +C 2.92558300 4.73590000 0.16877200 +C 2.39192400 3.87016800 -0.70495300 +H 0.29741100 3.34564000 -0.49065500 +H 0.63003600 3.30503500 2.16484500 +H 2.48909500 5.18145400 2.35493200 +H 3.72584700 5.43589300 -0.03172400 +H 2.66577800 3.70986600 -1.73726700 +""", +) + +entry( + index = 20, + label = "C6H5O2_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 O u0 p2 c0 {1,S} {5,S} +7 C u1 p0 c0 {1,S} {13,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 O u0 p2 c0 {7,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.657345,0.0643822,-5.21034e-05,1.98363e-08,-2.62558e-12,3535.02,29.9401], Tmin=(200,'K'), Tmax=(1135.95,'K')), + NASAPolynomial(coeffs=[12.2392,0.0268752,-1.30153e-05,3.02271e-09,-2.7357e-13,94.9784,-36.1675], Tmin=(1135.95,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (27.0299,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (303.478,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C=O': 1, 'C-C': 3, 'C=C': 2, 'C-H': 5} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 16.82 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.50528400 0.73978600 -1.03442300 +C 0.11523200 0.85882200 -0.04151700 +C 1.35214000 1.85471000 0.11749000 +C 0.87026500 3.26454700 0.02926500 +C 0.52990800 3.89148200 1.16711500 +C 0.76486200 3.23580700 2.44162800 +C 1.54034300 2.13874500 2.45741100 +O 2.03887300 1.56588300 1.33275300 +H 2.03627100 1.57883000 -0.68700700 +H 0.74990700 3.70497400 -0.95188200 +H 0.13408600 4.90039500 1.15102600 +H 0.41300700 3.66133600 3.37073200 +H 1.89909000 1.64589200 3.35170000 +""", +) + +entry( + index = 21, + label = "C6H5O2_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u1 p0 c0 {5,S} {7,S} {13,S} +7 O u0 p2 c0 {2,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.431308,0.0562,-2.78915e-05,-3.65634e-09,4.97327e-12,12104,28.7609], Tmin=(200,'K'), Tmax=(1066.07,'K')), + NASAPolynomial(coeffs=[11.286,0.0296818,-1.5127e-05,3.71235e-09,-3.54629e-13,8614.28,-33.1678], Tmin=(1066.07,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (98.2619,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C=O': 1, 'C-C': 5, 'C=C': 1, 'C-H': 5} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.07491600 0.05296000 0.18682700 +C -0.04203800 1.23697900 0.03940600 +C -0.83584000 2.51966100 -0.00475400 +C -1.46906400 2.84447000 1.28694100 +C -0.66516100 3.10770700 2.39021200 +C 0.71207400 3.18735300 2.31629100 +H 1.35386000 3.42573800 3.15179000 +O 1.42773800 2.99371900 1.17717100 +C 0.73018100 2.49187900 0.05354600 +H -1.29806800 2.87399400 -0.92305800 +H -2.54652400 2.79459600 1.37431100 +H -1.11560800 3.28733600 3.35878600 +H 1.24116500 2.77532000 -0.86035900 +""", +) + +entry( + index = 22, + label = "C6H5O2_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,D} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {6,S} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 O u0 p2 c0 {2,D} +10 H u0 p0 c0 {3,S} +11 O u1 p2 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.330046,0.0572806,-3.409e-05,3.86753e-09,2.27518e-12,-9849.77,29.168], Tmin=(200,'K'), Tmax=(1072.01,'K')), + NASAPolynomial(coeffs=[10.2241,0.0309734,-1.55732e-05,3.72858e-09,-3.45475e-13,-12863.8,-25.9872], Tmin=(1072.01,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-84.1545,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-O': 1, 'C-C': 4, 'C=C': 2, 'C-H': 5} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.03830000 0.03630000 0.00590000 +C -0.05370000 1.27540000 0.01170000 +C -1.34320000 2.01690000 0.03180000 +C -1.42200000 3.35700000 0.03920000 +C -0.22540000 4.22390000 0.02770000 +O -0.31400000 5.43450000 0.03470000 +C 1.14300000 3.54240000 0.00630000 +C 1.14510000 2.05730000 -0.00030000 +H -2.23130000 1.39340000 0.04050000 +H -2.37380000 3.87760000 0.05410000 +H 1.68930000 3.93280000 -0.86470000 +H 1.71280000 3.92530000 0.86540000 +H 2.08520000 1.51670000 -0.01500000 +""", +) + +entry( + index = 23, + label = "C6H5O2_12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u1 p0 c0 {1,S} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {12,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {1,S} {7,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.422872,0.0554734,-2.53742e-05,-6.19507e-09,5.78268e-12,21663.2,26.7417], Tmin=(200,'K'), Tmax=(1068.22,'K')), + NASAPolynomial(coeffs=[11.4294,0.0296807,-1.52584e-05,3.78211e-09,-3.64838e-13,18070.4,-36.1849], Tmin=(1068.22,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (177.728,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'O-O': 1, 'C-C': 4, 'C=C': 2, 'C-H': 5} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.01050300 1.11053500 0.01195400 +H 0.09781100 0.03163000 0.00732600 +C -1.19145000 1.75911500 0.02881000 +C -1.25273400 3.17302400 0.03424800 +C -0.06444900 3.94189500 0.02211100 +C 1.16055500 3.33812000 0.00503200 +C 1.26474500 1.87341600 -0.00080900 +O 2.35417900 1.31413300 0.72690700 +O 2.33647700 1.31859800 -0.75703900 +H -2.11259400 1.18745900 0.03816600 +H -2.21455700 3.67062100 0.04778300 +H -0.13320600 5.02389900 0.02638100 +H 2.09102100 3.89104400 -0.00478100 +""", +) + +entry( + index = 24, + label = "C6H5O2_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u1 p0 c0 {2,S} {6,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 O u0 p2 c0 {1,S} {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.230492,0.0519501,-1.74562e-05,-1.26675e-08,7.60406e-12,4698.56,26.5296], Tmin=(200,'K'), Tmax=(1071.3,'K')), + NASAPolynomial(coeffs=[10.8269,0.0308216,-1.60964e-05,4.04971e-09,-3.95674e-13,1172.66,-32.9764], Tmin=(1071.3,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (36.7475,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C=O': 1, 'C-C': 5, 'C=C': 1, 'C-H': 5} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.00230900 -0.02037800 0.00553200 +C -0.01118900 1.16250000 0.08579600 +C -1.07016700 2.30843000 0.05048800 +C -1.21001100 2.87812800 1.42919600 +H -2.17763000 2.99841300 1.89700000 +C -0.01033400 3.19883300 2.05650900 +C 1.17902400 2.90839900 1.39619900 +C 1.01532900 2.33517800 0.02057000 +O -0.04646100 3.06033700 -0.68659200 +H -1.98987400 2.17731900 -0.51735500 +H -0.00250600 3.65354400 3.04103600 +H 2.15628300 3.05408100 1.83581800 +H 1.92295800 2.22892600 -0.57149600 +""", +) + +entry( + index = 25, + label = "C6H5O2_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 C u0 p0 c0 {1,S} {7,S} {13,D} +7 O u0 p2 c0 {2,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 O u0 p2 c0 {6,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.0115142,0.0478893,-8.24024e-06,-2.00888e-08,9.61555e-12,1472.79,26.0019], Tmin=(200,'K'), Tmax=(1082,'K')), + NASAPolynomial(coeffs=[10.2767,0.0321063,-1.7207e-05,4.44222e-09,-4.43853e-13,-2056.1,-30.4628], Tmin=(1082,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (10.0041,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-O': 2, 'C-C': 5, 'C=C': 1, 'C-H': 5} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.02984800 0.03703500 -0.06877300 +C 0.00715600 1.22974700 -0.02127500 +O -1.10099800 2.03034000 0.00482800 +C -0.60139700 3.42241500 0.08091900 +C 0.64176900 3.32739400 -0.76218700 +H 1.20831500 4.16831300 -1.14242500 +C 1.22788500 2.17637700 0.03583000 +C 1.14852000 2.82020600 1.43595700 +C 0.04742100 3.58218200 1.45871500 +H -1.41272500 4.08577900 -0.19804600 +H 2.16412900 1.71085200 -0.25324900 +H 1.84120200 2.61654300 2.24120700 +H -0.35904000 4.14811800 2.28530800 +""", +) + +entry( + index = 26, + label = "C6H5O2_15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {5,S} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {10,S} +5 C u0 p0 c0 {3,S} {6,S} {12,D} +6 O u0 p2 c0 {1,S} {5,S} +7 C u1 p0 c0 {4,D} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {5,D} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.656761,0.066457,-5.80556e-05,2.56685e-08,-4.52727e-12,5265.97,29.7115], Tmin=(200,'K'), Tmax=(1339.54,'K')), + NASAPolynomial(coeffs=[13.1674,0.025178,-1.18333e-05,2.66508e-09,-2.34242e-13,1562.26,-41.0235], Tmin=(1339.54,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (41.4703,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (303.478,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C=C': 2, 'C-C': 3, 'C=O': 1, 'C-H': 5} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 15.87 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.05251500 0.97955900 0.08449200 +H -0.21253900 -0.06613700 0.09966400 +C 1.11801800 1.72422700 -0.04075900 +C 1.11567000 3.23651200 0.00824700 +C 1.84594000 3.79484400 1.20416300 +C 2.86296300 4.54472300 0.79010100 +C 2.88214300 4.55039000 -0.69490600 +O 3.62442900 5.10303300 -1.45241900 +O 1.83194600 3.76312100 -1.12185300 +H 2.10644100 1.27383300 -0.17744100 +H 0.08667800 3.60502400 -0.03633100 +H 1.54329600 3.57605200 2.21918400 +H 3.58909000 5.08921800 1.37467000 +""", +) + +entry( + index = 27, + label = "C6H5O2_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {2,S} {3,D} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {1,S} {5,D} {13,S} +7 O u0 p2 c0 {1,S} {2,S} +8 O u1 p2 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.501192,0.0552155,-2.22437e-05,-1.00777e-08,7.10354e-12,18724.8,26.5323], Tmin=(200,'K'), Tmax=(1078.05,'K')), + NASAPolynomial(coeffs=[12.3981,0.0286966,-1.50409e-05,3.83171e-09,-3.80566e-13,14703.4,-42.4207], Tmin=(1078.05,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (153.218,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C=C': 2, 'C-C': 4, 'C-H': 5} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.00470000 0.10560000 -0.01560000 +C -0.02360000 1.40330000 0.00020000 +C -0.82940000 2.07980000 1.19640000 +C -1.05670000 3.31730000 0.78610000 +C -0.40750000 3.41450000 -0.61630000 +C 1.12780000 3.36420000 -0.42020000 +C 1.39460000 2.12750000 -0.03180000 +O -0.64990000 2.08630000 -1.10690000 +H -1.04900000 1.56160000 2.11630000 +H -1.51820000 4.13370000 1.32400000 +H -0.79720000 4.16940000 -1.29270000 +H 1.80160000 4.20490000 -0.50940000 +H 2.30670000 1.63340000 0.26270000 +""", +) + +entry( + index = 28, + label = "C6H5O2_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,D} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {9,D} +4 C u0 p0 c0 {3,S} {6,S} {11,D} +5 C u0 p0 c0 {2,D} {6,S} {13,S} +6 C u1 p0 c0 {4,S} {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.320754,0.0569837,-3.33113e-05,3.1221e-09,2.51903e-12,-10708.8,29.3856], Tmin=(200,'K'), Tmax=(1070.13,'K')), + NASAPolynomial(coeffs=[10.1989,0.0310051,-1.55992e-05,3.73872e-09,-3.46859e-13,-13724.3,-25.6481], Tmin=(1070.13,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-91.2968,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-O': 1, 'C-H': 5, 'C=C': 2, 'C-C': 4} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.01733100 -0.04371100 0.21195300 +C -0.04068100 1.16918500 0.05739700 +C -1.25787900 1.95047300 0.05681800 +H -2.17571100 1.40789200 0.25414300 +C -1.27322700 3.33757300 -0.15027700 +C -0.13623900 4.05574900 -0.42865300 +C 1.19882400 3.40436300 -0.57240300 +C 1.28637000 1.95300100 -0.10106900 +O 2.34417600 1.42624300 0.12662400 +H -2.22267100 3.85992100 -0.09057500 +H -0.19620700 5.12867200 -0.57522800 +H 1.48110800 3.39332300 -1.63782700 +H 1.99124600 3.97611700 -0.07840200 +""", +) + +entry( + index = 29, + label = "C6H5O2_18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {8,S} +5 C u0 p0 c0 {4,B} {6,B} {9,S} +6 C u0 p0 c0 {2,B} {5,B} {10,S} +7 O u0 p2 c0 {1,S} {13,S} +8 O u1 p2 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.912372,0.0655301,-5.04286e-05,1.55997e-08,-7.35713e-13,-17601.2,28.8989], Tmin=(200,'K'), Tmax=(1088.41,'K')), + NASAPolynomial(coeffs=[13.4679,0.0252986,-1.2372e-05,2.94044e-09,-2.74415e-13,-21478.9,-45.1293], Tmin=(1088.41,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-148.892,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (303.478,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-C': 3, 'H-O': 1, 'C=C': 3, 'C-H': 4} +1D rotors: +pivots: [7, 8], dihedral: [6, 7, 8, 12], rotor symmetry: 1, max scan energy: 20.59 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.02648500 -0.05229000 0.00523300 +C -0.02839400 1.19659500 0.01093200 +C -1.27508500 1.94750100 0.03137800 +H -2.19369600 1.37407400 0.04098900 +C -1.26434600 3.32462200 0.03790700 +C -0.05269200 4.02818300 0.02515000 +C 1.18314500 3.33154400 0.00529800 +O 2.29845300 4.11295500 -0.00581900 +C 1.20478400 1.95883500 -0.00167300 +H -2.19481100 3.88053100 0.05308300 +H -0.02873600 5.11091600 0.03005100 +H 3.08183900 3.55214900 -0.01959800 +H 2.13193500 1.39537500 -0.01683100 +""", +) + +entry( + index = 30, + label = "C6H5O2_19", + molecule = +""" +multiplicity 4 +1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +4 C u1 p0 c0 {3,S} {6,S} {10,S} +5 C u0 p0 c0 {3,S} {7,D} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {8,S} +7 C u0 p0 c0 {5,D} {8,S} {13,S} +8 C u1 p0 c0 {6,S} {7,S} {12,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.643613,0.0598786,-3.51816e-05,2.10968e-09,3.32459e-12,26253.7,30.4923], Tmin=(200,'K'), Tmax=(1070.4,'K')), + NASAPolynomial(coeffs=[11.9539,0.0290697,-1.48033e-05,3.6153e-09,-3.43026e-13,22624.9,-35.4936], Tmin=(1070.4,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (215.823,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'C=C': 1, 'C-C': 5, 'C=O': 1, 'C-H': 5} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.06975800 0.00399800 -0.13902600 +C -0.02069800 1.38184800 -0.00532100 +C -0.86664800 1.86156500 1.13707100 +H -1.88558100 1.50314100 1.21764900 +C -0.35890300 2.72234300 2.17574200 +O -1.09555700 3.08324400 3.11725800 +C 1.03038500 3.15164800 2.08485800 +H 1.39959200 3.79664000 2.87176700 +C 1.84656600 2.72654700 1.03302000 +C 1.39037700 1.90730600 0.02496200 +H -0.50799300 1.70042200 -0.96520900 +H 2.88142700 3.05338600 1.00784900 +H 2.04790200 1.56899300 -0.76663100 +""", +) + +entry( + index = 31, + label = "C6H5O2_20", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 C u1 p0 c0 {1,S} {6,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {1,S} {7,S} {12,D} +6 C u0 p0 c0 {3,S} {4,D} {13,S} +7 O u0 p2 c0 {2,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 O u0 p2 c0 {5,D} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.0331382,0.0486684,-1.05475e-05,-1.79911e-08,9.01831e-12,-8689.8,26.9068], Tmin=(200,'K'), Tmax=(1075.61,'K')), + NASAPolynomial(coeffs=[10.1115,0.0321288,-1.7028e-05,4.33816e-09,-4.27949e-13,-12097.7,-28.4718], Tmin=(1075.61,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-74.4878,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-O': 2, 'C-C': 5, 'C=C': 1, 'C-H': 5} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.01147600 0.10846900 -0.60194900 +C 0.02728200 1.20829500 -0.15530100 +O -1.01256300 1.91619600 0.38533700 +C -0.14082100 3.10999200 0.63085800 +C 0.18660800 3.32497000 2.06889800 +C 1.41133500 2.73119800 2.35643900 +C 1.97984200 2.14969000 1.22837500 +H 2.91426000 1.60848700 1.18981100 +C 1.06655300 2.33263700 0.05349800 +H -0.54971200 3.95622200 0.08147600 +H -0.46257300 3.82615500 2.77246300 +H 1.86382600 2.71222700 3.34026700 +H 1.53948600 2.67646200 -0.86778100 +""", +) + +entry( + index = 32, + label = "C6H5O2_21", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 O u1 p2 c0 {6,S} +13 O u0 p2 c0 {6,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.511383,0.0584651,-3.40014e-05,2.05332e-09,3.18162e-12,925.544,30.0929], Tmin=(200,'K'), Tmax=(1068.21,'K')), + NASAPolynomial(coeffs=[11.3593,0.0294183,-1.48436e-05,3.59623e-09,-3.38763e-13,-2489.37,-32.073], Tmin=(1068.21,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (5.31076,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-O': 1, 'C-C': 4, 'C=C': 2, 'C-H': 5} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.12697800 0.00521000 -0.00144600 +C -0.01168300 1.20084600 0.06496700 +O 0.84582500 2.13952300 0.22091700 +C -1.44259000 1.91460100 -0.04583400 +C -2.16291800 1.68660600 1.21739300 +C -2.19782600 2.85486800 1.93710300 +C -1.55544700 3.89587400 1.18922300 +C -1.12890800 3.38701300 -0.01144100 +H -1.91661800 1.51998200 -0.94615600 +H -2.52602500 0.71932400 1.53408000 +H -2.62834800 2.97494300 2.92228000 +H -1.41814300 4.91252600 1.53092000 +H -0.66399800 3.93038300 -0.81921800 +""", +) + +entry( + index = 33, + label = "C6H5O2_22", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 O u0 p2 c0 {1,S} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.227624,0.0523696,-1.98082e-05,-1.03301e-08,6.88003e-12,14681.6,27.4761], Tmin=(200,'K'), Tmax=(1069.16,'K')), + NASAPolynomial(coeffs=[10.7842,0.0303489,-1.58194e-05,3.95947e-09,-3.84207e-13,11230.8,-31.5122], Tmin=(1069.16,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (119.766,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (303.478,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'C-C': 3, 'O-O': 1, 'C=C': 3, 'C-H': 5} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 2, max scan energy: 19.25 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -0.47627000 0.73065600 0.82598000 +O 0.13002600 1.09818500 -0.28861100 +C 1.39837100 1.66861800 -0.12480800 +C 1.99445400 1.84591600 1.11793400 +C 3.25967500 2.42383200 1.16242900 +C 3.90665900 2.81156600 -0.01142400 +C 3.28555500 2.62146400 -1.24596100 +C 2.02118100 2.04589500 -1.31080400 +H 1.46810000 1.53490100 2.00883600 +H 3.74244200 2.57162000 2.12155500 +H 4.89194900 3.26003900 0.03594300 +H 3.78522300 2.92157100 -2.15952400 +H 1.51152500 1.88472800 -2.25273400 +""", +) + +entry( + index = 34, + label = "C6H5O2_23", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {5,S} {9,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {3,S} {7,S} {12,D} +6 C u0 p0 c0 {4,D} {7,S} {13,S} +7 O u0 p2 c0 {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 O u0 p2 c0 {5,D} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.266818,0.0545892,-2.64709e-05,-3.65863e-09,4.75518e-12,-9906.21,28.1485], Tmin=(200,'K'), Tmax=(1061.89,'K')), + NASAPolynomial(coeffs=[10.3135,0.0308207,-1.56189e-05,3.79387e-09,-3.57859e-13,-13060.2,-27.801], Tmin=(1061.89,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-84.6394,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C=C': 3, 'C-C': 2, 'C-H': 5} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.15078700 0.51996400 1.28548100 +C -0.02228200 1.24246900 0.34493800 +C -1.34294300 1.67007400 -0.09832800 +C -1.73477600 2.47988300 -1.13977400 +C -0.95166200 3.13819000 -2.09519800 +H -1.47248100 3.73141300 -2.83744100 +C 0.45849400 3.10041000 -2.18192400 +C 1.34613500 2.44442600 -1.38706900 +O 1.16501400 1.65333600 -0.30632700 +H -2.10975900 1.24691500 0.53811800 +H -2.80751300 2.62521400 -1.22969400 +H 0.92146100 3.66487200 -2.98416300 +H 2.40763500 2.51962400 -1.58961000 +""", +) + +entry( + index = 35, + label = "C6H5O2_24", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,D} +3 C u0 p0 c0 {1,S} {5,S} {10,D} +4 C u1 p0 c0 {2,S} {6,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 O u0 p2 c0 {2,D} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.310484,0.0562101,-3.09129e-05,6.5998e-10,3.34804e-12,-15485.6,29.3115], Tmin=(200,'K'), Tmax=(1065.62,'K')), + NASAPolynomial(coeffs=[10.24,0.0309845,-1.56429e-05,3.7683e-09,-3.51642e-13,-18550.5,-26.0891], Tmin=(1065.62,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-131.024,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 2, 'C-C': 5, 'C=C': 1, 'C-H': 5} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.80697000 -2.01454400 1.51119400 +O 1.19093900 2.32479300 -0.41267000 +C 1.25080600 0.11584400 0.51092900 +C 0.40122300 -1.11992500 0.78684600 +C 0.61182600 1.26015200 -0.26837200 +C -0.90846300 -1.19570400 0.14114400 +C -0.71176200 1.02726900 -0.84442100 +C -1.41019000 -0.15522400 -0.63156100 +H 1.64094300 0.50072100 1.45689600 +H 2.13244800 -0.21227700 -0.05320000 +H -1.47921300 -2.10059700 0.31187700 +H -2.39452200 -0.26510400 -1.07585500 +H -1.13100500 1.83459500 -1.43280700 +""", +) + +entry( + index = 36, + label = "C6H6", + molecule = +""" +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.81519,0.0468382,-8.86217e-06,-2.14154e-08,1.1463e-11,8866.73,34.9438], Tmin=(200,'K'), Tmax=(950.767,'K')), + NASAPolynomial(coeffs=[4.06749,0.035335,-1.82495e-05,4.47453e-09,-4.21489e-13,6769.12,-2.0622], Tmin=(950.767,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (69.7906,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C=C': 3, 'C-H': 6} + +External symmetry: 12, optical isomers: 1 + +Geometry: +C -0.02660000 1.38370000 0.01080000 +C 1.17080000 2.09700000 0.00260000 +C 2.38710000 1.41660000 -0.01310000 +C 2.40600000 0.02290000 -0.02070000 +C 1.20860000 -0.69040000 -0.01250000 +C -0.00780000 -0.01000000 0.00320000 +H -0.97290000 1.91300000 0.02310000 +H 1.15610000 3.18120000 0.00850000 +H 3.31880000 1.97150000 -0.01960000 +H 3.35230000 -0.50640000 -0.03300000 +H 1.22330000 -1.77460000 -0.01840000 +H -0.93940000 -0.56490000 0.00960000 +""", +) + +entry( + index = 37, + label = "C7H7_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {13,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u1 p0 c0 {2,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.61959,0.040154,5.91784e-06,-2.87651e-08,1.15669e-11,35346.1,25.0217], Tmin=(200,'K'), Tmax=(1061.41,'K')), + NASAPolynomial(coeffs=[6.10445,0.0390606,-2.02031e-05,5.01824e-09,-4.83187e-13,33079,-6.9612], Tmin=(1061.41,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (291.991,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (328.422,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C=C': 3, 'C-H': 7} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 0.52 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.00329500 1.53759500 0.00410200 +C 0.01251800 0.02824500 0.01423000 +C 0.09409700 -0.73007100 -1.13658700 +C 0.11624000 -2.09875800 -1.22312300 +C 0.04894600 -2.80893300 -0.01493200 +C -0.03531000 -2.11162800 1.18770900 +C -0.05346200 -0.71635700 1.20402000 +H 0.91521500 1.93661100 -0.43539800 +H -0.83901600 1.91769800 -0.58973700 +H -0.09626100 1.93488600 1.01663700 +H 0.18227800 -2.61693800 -2.17366300 +H 0.06246800 -3.89359700 -0.02333500 +H -0.08821600 -2.65651800 2.12351500 +H -0.12040000 -0.18854600 2.15115300 +""", +) + +entry( + index = 38, + label = "C7H7_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {7,B} {14,S} +7 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.613249,0.0402483,5.77008e-06,-2.86744e-08,1.15477e-11,35923.2,23.5833], Tmin=(200,'K'), Tmax=(1061.21,'K')), + NASAPolynomial(coeffs=[6.12389,0.0390475,-2.0195e-05,5.01512e-09,-4.82761e-13,33651.7,-8.52181], Tmin=(1061.21,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (296.787,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (328.422,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 4, 'C-H': 7} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 6, max scan energy: 0.04 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.01580000 1.51590000 0.01040000 +C -0.01090000 0.00440000 0.00210000 +C -0.00380000 -0.70180000 -1.20620000 +C 0.03030000 -2.10170000 -1.22920000 +C 0.05520000 -2.74020000 -0.01310000 +C 0.04570000 -2.11500000 1.21000000 +C 0.01140000 -0.71480000 1.20250000 +H 1.00470000 1.91350000 0.00300000 +H -0.52930000 1.91720000 -0.86630000 +H -0.51280000 1.90750000 0.90080000 +H -0.02800000 -0.15680000 -2.14540000 +H 0.03270000 -2.64320000 -2.16880000 +H 0.06000000 -2.66660000 2.14360000 +H -0.00080000 -0.18010000 2.14780000 +""", +) + +entry( + index = 39, + label = "C7H7_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.214804,0.0453684,-1.62205e-06,-2.44509e-08,1.06772e-11,23380.9,23.3584], Tmin=(200,'K'), Tmax=(1066.45,'K')), + NASAPolynomial(coeffs=[8.02357,0.0369106,-1.90257e-05,4.74487e-09,-4.60671e-13,20530.8,-20.3706], Tmin=(1066.45,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (192.292,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 4, 'C-H': 7} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.02056900 1.05726300 0.00511700 +H 0.05518500 -0.02490000 0.00204500 +H 0.96089900 1.59397800 -0.00001300 +C -1.20487900 1.74278200 0.01539600 +C -1.25951300 3.16719700 0.01959100 +C -2.46950000 3.83648900 0.02971000 +C -3.67507500 3.12452400 0.03610700 +C -3.65079200 1.72463200 0.03218200 +C -2.44724700 1.04383200 0.02208100 +H -0.32924800 3.72536700 0.01464500 +H -2.48423100 4.92094100 0.03270600 +H -4.62086100 3.65356500 0.04407900 +H -4.58257200 1.16961600 0.03714900 +H -2.43584700 -0.04097500 0.01911600 +""", +) + +entry( + index = 40, + label = "C7H7_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.604882,0.0403288,5.65889e-06,-2.86081e-08,1.15293e-11,35334.5,26.1085], Tmin=(200,'K'), Tmax=(1062,'K')), + NASAPolynomial(coeffs=[6.17682,0.0389763,-2.01625e-05,5.00961e-09,-4.82539e-13,33043.8,-6.32087], Tmin=(1062,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (291.887,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (328.422,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C=C': 3, 'C-H': 7} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 1, max scan energy: 0.13 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.01658000 1.52537700 0.00851600 +C -0.00649600 0.01523100 0.00128900 +C 0.03720800 -0.69103900 -1.21665300 +C 0.06968900 -2.06119200 -1.15725600 +C 0.06072100 -2.82202200 -0.01246200 +C 0.01408400 -2.11254700 1.19420400 +C -0.01952500 -0.71827200 1.19255800 +H 0.98473600 1.92525300 -0.18391200 +H -0.67966900 1.92268000 -0.76426400 +H -0.34850600 1.91525500 0.97290000 +H 0.04287600 -0.15626700 -2.16141600 +H 0.08462000 -3.90558500 -0.02862400 +H 0.00053800 -2.65312200 2.13518100 +H -0.05890800 -0.18765000 2.13814000 +""", +) + +entry( + index = 41, + label = "C7H8_1", + molecule = +""" +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.93698,0.0519056,-5.0528e-06,-2.66202e-08,1.28902e-11,4183.8,34.4995], Tmin=(200,'K'), Tmax=(974.443,'K')), + NASAPolynomial(coeffs=[4.64266,0.0440445,-2.24268e-05,5.43147e-09,-5.06463e-13,1992.43,-1.73767], Tmin=(974.443,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (31.403,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (353.365,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C=C': 3, 'C-H': 8} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 6, max scan energy: 0.05 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.01463800 1.52284100 0.01039700 +C -0.01221400 0.01183200 0.00219600 +C -0.00577200 -0.69968800 -1.20185000 +C 0.02648400 -2.09220200 -1.21248000 +C 0.05128900 -2.80102300 -0.01344100 +C 0.04158400 -2.10527100 1.19342500 +C 0.00930100 -0.71270900 1.19824900 +H 1.00709500 1.91746200 0.00303600 +H -0.52695800 1.92549000 -0.86656500 +H -0.51055500 1.91580300 0.90105700 +H -0.02889100 -0.15692700 -2.14166500 +H 0.02843200 -2.62358600 -2.15790600 +H 0.07328300 -3.88493500 -0.01947100 +H 0.05543700 -2.64685600 2.13294400 +H -0.00187900 -0.18014100 2.14409500 +""", +) + +entry( + index = 42, + label = "C7H8_2", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {2,S} {3,D} {12,S} +6 C u0 p0 c0 {2,S} {4,D} {13,S} +7 C u0 p0 c0 {2,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.248842,0.0448829,4.25807e-06,-2.96952e-08,1.21942e-11,18587.7,23.2528], Tmin=(200,'K'), Tmax=(1057.76,'K')), + NASAPolynomial(coeffs=[6.52543,0.0421153,-2.15512e-05,5.3115e-09,-5.08786e-13,16086.9,-12.9253], Tmin=(1057.76,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (152.457,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 4, 'C-H': 8} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.01488800 1.35256000 0.23220000 +C 0.00162200 0.03152100 -0.02707000 +C -1.23131200 -0.74875200 -0.16960000 +C -1.22529300 -2.06178200 -0.42637100 +C 0.03786600 -2.85595400 -0.59241200 +C 1.28071200 -2.02746500 -0.44116800 +C 1.25366600 -0.71474000 -0.18419600 +H 0.90293700 1.91974200 0.33548500 +H -0.94655900 1.89451700 0.34642700 +H -2.17277000 -0.21931800 -0.05799500 +H -2.16419200 -2.59878200 -0.52323500 +H 0.05358400 -3.68721700 0.12968400 +H 0.03886500 -3.35412600 -1.57454500 +H 2.23276900 -2.53854300 -0.54921000 +H 2.18149200 -0.15966200 -0.08358400 +""", +) + +entry( + index = 43, + label = "C7H8_3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,D} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {12,S} +7 C u0 p0 c0 {2,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.194784,0.0456906,2.69128e-06,-2.85824e-08,1.19202e-11,20579.3,25.3694], Tmin=(200,'K'), Tmax=(1057.02,'K')), + NASAPolynomial(coeffs=[6.77392,0.0416868,-2.12764e-05,5.23425e-09,-5.00799e-13,18021.3,-12.2571], Tmin=(1057.02,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (168.991,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C=C': 3, 'C-H': 8} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.36316300 0.01262000 -0.15566100 +C 1.03278200 0.01370200 0.02273700 +C 0.27821100 1.26096200 0.10569100 +C -1.06794400 1.28247300 0.04594600 +C -1.84037200 0.05353600 -0.11147800 +C -1.23997700 -1.14251900 -0.08341300 +C 0.23951600 -1.27983700 0.16686300 +H 2.92686500 -0.90839200 -0.25556800 +H 2.92368400 0.93963400 -0.20304200 +H 0.84120900 2.18692000 0.16699400 +H -1.59847800 2.22790400 0.07813200 +H -2.91271600 0.12884000 -0.25601200 +H -1.81585100 -2.05564100 -0.19421900 +H 0.66506400 -2.05655500 -0.47648500 +H 0.36824600 -1.65524600 1.19451600 +""", +) + +entry( + index = 44, + label = "C7H9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {5,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,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 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.250104,0.0520071,-4.44948e-06,-2.47613e-08,1.11947e-11,19052.1,26.9574], Tmin=(200,'K'), Tmax=(1051.16,'K')), + NASAPolynomial(coeffs=[7.73819,0.042785,-2.15077e-05,5.22227e-09,-4.94485e-13,16202.8,-17.5449], Tmin=(1051.16,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (156.075,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (378.308,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 2, 'C-H': 9} +1D rotors: +pivots: [1, 2], dihedral: [9, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.43 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.07370100 1.58756800 0.01352700 +C 0.00904400 0.03657300 -0.00194500 +C 0.57910100 -0.46917700 -1.29929500 +C 1.67589000 -1.27633500 -1.35767500 +C 2.34075900 -1.70527300 -0.18233300 +H 3.21110800 -2.34604100 -0.24960600 +C 1.85311700 -1.29179800 1.08203200 +C 0.76019500 -0.48481200 1.19297600 +H 0.92525300 2.02427300 -0.05545800 +H -0.66830300 1.95072200 -0.82953600 +H -0.54170700 1.94003700 0.93705000 +H -1.03816800 -0.31201800 0.07202400 +H 0.08418800 -0.15452800 -2.21311600 +H 2.04967900 -1.60109300 -2.32372700 +H 2.36208200 -1.62861500 1.97977700 +H 0.40246300 -0.18256300 2.17260600 +""", +) + +entry( + index = 45, + label = "C8H5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,B} {6,B} {7,S} +2 C u0 p0 c0 {3,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {2,B} {11,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u1 p0 c0 {1,B} {5,B} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.386757,0.0567405,-3.16543e-05,6.78224e-10,3.50835e-12,68890.2,27.501], Tmin=(200,'K'), Tmax=(1064.12,'K')), + NASAPolynomial(coeffs=[10.9489,0.0294095,-1.46661e-05,3.52867e-09,-3.31414e-13,65612.6,-31.9564], Tmin=(1064.12,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (570.464,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C=C': 3, 'C#C': 1, 'C-H': 5} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.01440500 -1.22796200 -0.00339800 +C -0.00525600 -0.02470100 0.00293100 +C -0.01139300 1.40192200 0.01063800 +C -1.17997100 2.14721600 0.02986200 +C -1.26686600 3.51490200 0.03844300 +C -0.05886500 4.22708200 0.02661300 +C 1.15479700 3.53892400 0.00705900 +C 1.18779300 2.14853600 -0.00092700 +H 0.02544800 -2.29014900 -0.00861000 +H -2.22062300 4.03041200 0.05372300 +H -0.07329600 5.31161100 0.03266400 +H 2.08640000 4.09268600 -0.00217300 +H 2.13262600 1.61712000 -0.01622600 +""", +) + +entry( + index = 46, + label = "C8H6", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {2,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.391517,0.0554765,-2.21582e-05,-8.71615e-09,6.45374e-12,36254.6,26.1857], Tmin=(200,'K'), Tmax=(1057.3,'K')), + NASAPolynomial(coeffs=[10.1157,0.0337482,-1.6901e-05,4.09117e-09,-3.86682e-13,33025.4,-29.8548], Tmin=(1057.3,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (299.078,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 4, 'C#C': 1, 'C-H': 6} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.01840100 -1.21286900 -0.00348900 +C 0.00229400 -0.00887300 0.00292500 +C -0.01720900 1.41911800 0.01104700 +C -1.23721200 2.11561800 0.03069400 +C -1.25159500 3.50550800 0.03852800 +C -0.05520700 4.22109000 0.02695400 +C 1.16017600 3.53844100 0.00745700 +C 1.18341800 2.14868300 -0.00050800 +H 0.03288900 -2.27497300 -0.00866400 +H -2.16478100 1.55622000 0.03972300 +H -2.19924300 4.03186400 0.05377700 +H -0.06994600 5.30500000 0.03307900 +H 2.09321400 4.09041400 -0.00166800 +H 2.12580000 1.61476900 -0.01575500 +""", +) + +entry( + index = 47, + label = "C8H7_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {2,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {8,D} {14,S} +8 C u1 p0 c0 {7,D} {15,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.619955,0.0573513,-1.7971e-05,-1.45575e-08,8.47003e-12,46801.2,28.8329], Tmin=(200,'K'), Tmax=(1060.79,'K')), + NASAPolynomial(coeffs=[10.3245,0.03704,-1.88851e-05,4.64152e-09,-4.43994e-13,43300.1,-30.1717], Tmin=(1060.79,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (386.615,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (353.365,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 4, 'C-H': 7} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 2, max scan energy: 19.62 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.08760000 0.93190000 0.00930000 +H -0.08290000 -0.13330000 0.00580000 +C 1.11250000 1.75390000 0.00170000 +C 1.08110000 3.22750000 0.00980000 +C -0.12630000 3.94400000 0.02860000 +C -0.12490000 5.33200000 0.03580000 +C 1.08070000 6.03660000 0.02440000 +C 2.28470000 5.33820000 0.00580000 +C 2.28380000 3.94570000 -0.00140000 +H 2.11680000 1.31330000 -0.01290000 +H -1.06320000 3.39820000 0.03760000 +H -1.06620000 5.87040000 0.05040000 +H 1.07840000 7.12070000 0.03010000 +H 3.22610000 5.87620000 -0.00310000 +H 3.22510000 3.40570000 -0.01600000 +""", +) + +entry( + index = 48, + label = "C8H7_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {9,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {8,B} {13,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 C u1 p0 c0 {1,B} {6,B} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.587265,0.0580423,-2.14418e-05,-1.06887e-08,7.18439e-12,46338.5,29.3898], Tmin=(200,'K'), Tmax=(1054.96,'K')), + NASAPolynomial(coeffs=[9.78402,0.0374908,-1.89119e-05,4.57964e-09,-4.30894e-13,43105.7,-26.1517], Tmin=(1054.96,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (382.818,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (353.365,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C=C': 4, 'C-H': 7} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 20.49 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.07190600 1.37303100 0.00612100 +C -0.02653300 0.04195400 0.00205900 +C -1.27787400 -0.72598600 0.00985800 +C -2.54467200 -0.16229700 0.02143900 +C -3.74016800 -0.82763400 0.02894000 +C -3.68537500 -2.23158500 0.02455400 +C -2.44826700 -2.87193200 0.01303200 +C -1.26508300 -2.13562300 0.00576500 +H 1.03731600 1.86418500 -0.00033700 +H -0.80725200 2.00832400 0.01596400 +H 0.88170600 -0.55590300 -0.00785000 +H -4.69097000 -0.30578100 0.03785800 +H -4.60404900 -2.80829700 0.03016300 +H -2.40304600 -3.95492200 0.00965300 +H -0.30773800 -2.64872400 -0.00331900 +""", +) + +entry( + index = 49, + label = "C8H8_1", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {1,S} {5,D} {14,S} +7 C u0 p0 c0 {1,S} {8,D} {15,S} +8 C u0 p0 c0 {2,S} {7,D} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.04764,0.0913747,-7.1623e-05,2.52652e-08,-2.57565e-12,34843.9,58.3051], Tmin=(200,'K'), Tmax=(1069.35,'K')), + NASAPolynomial(coeffs=[8.35507,0.0427812,-2.13617e-05,5.09125e-09,-4.68386e-13,30606.2,-25.3402], Tmin=(1069.35,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (283.149,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" + +""", +) + +entry( + index = 50, + label = "C8H8_2", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {10,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {9,S} +5 C u0 p0 c0 {2,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {3,B} {6,B} {13,S} +8 C u0 p0 c0 {4,D} {15,S} {16,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.419228,0.0536104,-4.97663e-06,-2.55951e-08,1.16007e-11,15737.6,27.9556], Tmin=(200,'K'), Tmax=(1059.81,'K')), + NASAPolynomial(coeffs=[8.56828,0.0425929,-2.18001e-05,5.37949e-09,-5.1625e-13,12546.3,-21.9944], Tmin=(1059.81,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (128.409,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (378.308,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 4, 'C-H': 8} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 2, max scan energy: 16.17 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.11595900 1.36573100 0.00719500 +C -0.04671100 0.04052000 0.00068600 +C -1.31269300 -0.71039400 0.00921500 +C -2.57356400 -0.09202900 0.01977600 +C -3.73879500 -0.84794100 0.02775400 +C -3.67721000 -2.24217500 0.02525500 +C -2.43556400 -2.87199100 0.01450800 +C -1.26918900 -2.11268100 0.00651000 +H 1.10687300 1.80307900 -0.00043200 +H -0.71669300 2.06009200 0.02041500 +H 0.84512600 -0.58236200 -0.01205800 +H -2.64571800 0.98925000 0.02135500 +H -4.70122400 -0.34834500 0.03580600 +H -4.58862300 -2.82904500 0.03144400 +H -2.37378900 -3.95445300 0.01231700 +H -0.30458300 -2.60986600 -0.00193500 +""", +) + +entry( + index = 51, + label = "C8H8_3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {15,S} +8 C u0 p0 c0 {6,D} {7,S} {14,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.14497,0.048762,6.93281e-06,-3.50404e-08,1.40809e-11,38387,26.2598], Tmin=(200,'K'), Tmax=(1072.38,'K')), + NASAPolynomial(coeffs=[7.3384,0.0459305,-2.41899e-05,6.11791e-09,-5.98787e-13,35339.8,-17.0903], Tmin=(1072.38,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (316.831,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 3, 'C-H': 8} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.00015400 1.37317100 0.03163400 +C 1.19396500 2.21948400 -0.08648400 +C 2.40805600 1.73447300 -0.41224500 +C 2.51591900 0.28387800 -0.76731800 +C 3.48829500 -0.77862600 -0.10912300 +C 2.21458200 -1.49087300 0.32768400 +C 1.39975700 -0.52495000 -0.14206000 +C 0.07238100 0.02092400 0.02270700 +H -0.95153800 1.86594200 0.20202200 +H 1.06865800 3.28175000 0.09751500 +H 3.26333600 2.39696800 -0.51162100 +H 2.55913700 0.18552500 -1.86305200 +H 4.16335900 -1.30956000 -0.79038200 +H 4.07324100 -0.36461000 0.71537300 +H 2.04902000 -2.42242800 0.85672600 +H -0.79442400 -0.60028800 0.22072600 +""", +) + +entry( + index = 52, + label = "C8H9_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 C u1 p0 c0 {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,S} {3,D} {14,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 C u0 p0 c0 {2,S} {8,D} {13,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.872041,0.0607272,-1.25869e-05,-2.12294e-08,1.06411e-11,27148.1,30.1367], Tmin=(200,'K'), Tmax=(1049.07,'K')), + NASAPolynomial(coeffs=[8.63964,0.0464316,-2.35621e-05,5.70931e-09,-5.36161e-13,23943.4,-21.9697], Tmin=(1049.07,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (223.08,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (403.252,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 3, 'C-H': 9} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 2, max scan energy: 38.85 kJ/mol +* Invalidated! pivots: [1, 2], dihedral: [9, 1, 2, 3], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.13645500 1.37488700 -0.18800200 +C 0.06168400 0.03712200 -0.09226800 +C 1.29857000 -0.65842700 0.10153500 +C 2.56928000 0.00861400 0.22697000 +C 3.72421100 -0.66726600 0.40974700 +C 3.78264700 -2.16313800 0.49799300 +C 2.43740500 -2.81055900 0.36105400 +C 1.30462100 -2.09086900 0.17861500 +H 0.67136800 2.09410200 -0.12315600 +H -1.13085900 1.77694500 -0.33555000 +H -0.81584000 -0.60219000 -0.17002300 +H 2.59766500 1.09112300 0.17263700 +H 4.65991700 -0.12453400 0.49935600 +H 4.47276800 -2.55790200 -0.26738700 +H 4.25306700 -2.46508700 1.44954300 +H 2.39149900 -3.89342200 0.41251800 +H 0.35385200 -2.60799800 0.08479800 +""", +) + +entry( + index = 53, + label = "C8H9_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {3,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {2,D} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u1 p0 c0 {2,S} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {15,S} +7 C u0 p0 c0 {2,S} {8,D} {14,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.18322,0.0679845,-3.19306e-05,-3.77738e-09,5.31831e-12,29856.5,31.5804], Tmin=(200,'K'), Tmax=(1053.1,'K')), + NASAPolynomial(coeffs=[9.87127,0.0432424,-2.12537e-05,5.0144e-09,-4.60482e-13,26571.9,-26.8636], Tmin=(1053.1,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (245.524,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (403.252,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 3, 'C-H': 9} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 17.06 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.12954600 1.36254900 0.00638000 +C -0.04912900 0.03963300 0.00155400 +C -1.32865000 -0.68991000 0.00966600 +C -2.58742000 -0.00913800 0.02034000 +H -2.62125300 1.07200000 0.02195400 +C -3.79398200 -0.74097900 0.02819200 +C -3.81293900 -2.10571700 0.02587700 +C -2.54432800 -2.90406600 0.01461600 +C -1.30702100 -2.05939600 0.00678900 +H 1.12589200 1.78787400 -0.00059800 +H -0.69436400 2.06690300 0.01744200 +H 0.83274500 -0.59743100 -0.00938700 +H -4.73280600 -0.19565100 0.03628200 +H -4.75403900 -2.64456100 0.03209800 +H -2.52170600 -3.59253600 0.87861400 +H -2.53492700 -3.58909400 -0.85236500 +H -0.35199800 -2.57607900 -0.00155500 +""", +) + +entry( + index = 54, + label = "C8H9_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {16,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u1 p0 c0 {3,B} {7,B} +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 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.612765,0.0578026,-1.11282e-05,-2.06429e-08,1.02163e-11,32840.3,32.2197], Tmin=(200,'K'), Tmax=(1043.57,'K')), + NASAPolynomial(coeffs=[7.88283,0.0455687,-2.2765e-05,5.45879e-09,-5.0882e-13,29960.2,-14.4328], Tmin=(1043.57,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (270.558,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (399.095,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 3, 'C-H': 9} +1D rotors: +pivots: [1, 2], dihedral: [9, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.15 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 4.44 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.03723000 1.57165800 -0.09564000 +C -0.06026200 0.04261500 0.03321300 +C 0.67550300 -0.49397800 1.24182100 +C 2.04713800 -0.64052900 1.28410600 +C 2.79714900 -1.09502800 2.33952600 +C 2.09849100 -1.44630800 3.50388300 +C 0.71083800 -1.32389500 3.53730000 +C 0.00944400 -0.85600000 2.42598400 +H 1.07963800 1.88814200 -0.18220200 +H -0.50016500 1.92250500 -0.98106800 +H -0.39024900 2.06678000 0.78034600 +H -1.11149200 -0.25479400 0.09539700 +H 0.34661400 -0.42269100 -0.86964800 +H 3.87677100 -1.18427400 2.28632800 +H 2.63974100 -1.81302100 4.36956300 +H 0.16796100 -1.59844500 4.43474400 +H -1.07314700 -0.77222700 2.46614800 +""", +) + +entry( + index = 55, + label = "C8H9_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.609542,0.0568654,-6.91216e-06,-2.48497e-08,1.15293e-11,19332.7,30.1599], Tmin=(200,'K'), Tmax=(1048.04,'K')), + NASAPolynomial(coeffs=[7.94572,0.0462593,-2.32855e-05,5.6368e-09,-5.30699e-13,16328.7,-17.2921], Tmin=(1048.04,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (158.226,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (403.252,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 5, 'C-H': 9} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 4], rotor symmetry: 3, max scan energy: 0.89 kJ/mol +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.07549200 1.53070200 -0.08152700 +C 0.00783200 0.04110500 0.01181400 +H -0.44742300 -0.54515700 -0.77976500 +C 0.63823100 -0.66704500 1.06007200 +C 1.27001700 -0.01442300 2.15621900 +C 1.87739400 -0.74103500 3.16716000 +C 1.88534600 -2.13884900 3.13577700 +C 1.27146800 -2.80574200 2.06869000 +C 0.66197700 -2.09114400 1.05401500 +H 0.91820900 1.99720200 -0.11228400 +H -0.61143700 1.84086300 -0.97987100 +H -0.59533300 1.96865000 0.78100600 +H 1.27560700 1.06819900 2.20104900 +H 2.35119600 -0.21845500 3.99123900 +H 2.36232800 -2.70092700 3.93018600 +H 1.27339700 -3.88990300 2.03681900 +H 0.18838200 -2.61582100 0.23057000 +""", +) + +entry( + index = 56, + label = "C8H9_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u1 p0 c0 {1,S} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.73517,0.0596293,-1.47149e-05,-1.79916e-08,9.51375e-12,26232.4,34.0151], Tmin=(200,'K'), Tmax=(1045.05,'K')), + NASAPolynomial(coeffs=[8.48314,0.0445895,-2.21847e-05,5.30992e-09,-4.94866e-13,23200.2,-16.1531], Tmin=(1045.05,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (215.559,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (399.095,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 3, 'C-H': 9} +1D rotors: +pivots: [1, 4], dihedral: [2, 1, 4, 5], rotor symmetry: 1, max scan energy: 1.25 kJ/mol +pivots: [4, 5], dihedral: [1, 4, 5, 6], rotor symmetry: 1, max scan energy: 7.16 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.17122500 0.96626800 -0.02463800 +H -0.40937700 -0.06558200 0.20398600 +H 0.49780200 1.49879500 0.63972300 +C -0.59337000 1.57450800 -1.32203000 +C -0.67164300 3.08917300 -1.29227500 +C -1.64232300 3.73136800 -0.51423200 +C -1.72004700 5.12011200 -0.47275300 +C -0.82326800 5.89443200 -1.20840800 +C 0.14825200 5.26795500 -1.98372400 +C 0.22080000 3.87588400 -2.02399600 +H 0.10011600 1.27402600 -2.12506500 +H -1.56582300 1.16101000 -1.62011600 +H -2.34098200 3.13414500 0.06296400 +H -2.48145300 5.59970300 0.13269200 +H -0.88316500 6.97653900 -1.17703000 +H 0.85045100 5.86094000 -2.55947800 +H 0.97965400 3.39491500 -2.63323100 +""", +) + +entry( + index = 57, + label = "C8H9_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {2,D} {7,S} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u1 p0 c0 {4,S} {6,S} {12,S} +8 C u0 p0 c0 {5,D} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.17887,0.0631665,-1.31166e-05,-2.32474e-08,1.15979e-11,27026.2,31.0639], Tmin=(200,'K'), Tmax=(1065.32,'K')), + NASAPolynomial(coeffs=[10.7459,0.044278,-2.29685e-05,5.72619e-09,-5.53759e-13,23016.5,-34.1147], Tmin=(1065.32,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (221.858,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (403.252,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 5, 'C-H': 9} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 39.65 kJ/mol +* Invalidated! pivots: [1, 2], dihedral: [10, 1, 2, 3], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.10708300 1.37761900 0.00977900 +C 0.04496900 0.03677100 -0.00120600 +C 1.28911200 -0.68442100 -0.01630200 +C 1.29646200 -2.07419800 -0.02663500 +C 2.47553900 -2.81982200 -0.04138100 +H 2.43217300 -3.90212700 -0.04891800 +C 3.74062400 -2.15949700 -0.04658600 +C 3.81977900 -0.80653500 -0.03724900 +C 2.60013200 0.06674100 -0.02102400 +H 0.73543400 2.05922900 0.00804600 +H -1.09241600 1.82687300 0.02085900 +H -0.85130400 -0.58056200 0.00138800 +H 0.34244100 -2.59363800 -0.02292600 +H 4.64808000 -2.75418800 -0.05820000 +H 4.78602900 -0.31305700 -0.04130600 +H 2.62828800 0.75557800 -0.88247000 +H 2.64203000 0.74242200 0.85023000 +""", +) + +entry( + index = 58, + label = "C8H9_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,D} {11,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {10,S} +5 C u0 p0 c0 {2,D} {7,S} {14,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u1 p0 c0 {5,S} {6,S} {13,S} +8 C u0 p0 c0 {4,D} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.26307,0.0698078,-3.67487e-05,5.76991e-10,3.97943e-12,32092.4,31.5741], Tmin=(200,'K'), Tmax=(1057.06,'K')), + NASAPolynomial(coeffs=[10.2886,0.0422428,-2.05465e-05,4.8095e-09,-4.39282e-13,28748.1,-29.0641], Tmin=(1057.06,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (264.092,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (403.252,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 5, 'C-H': 9} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 14.30 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.03878900 1.39294700 0.04952100 +C -0.01413800 0.06671100 -0.02086400 +C -1.29783900 -0.75526900 -0.00891700 +C -1.45187300 -1.52361700 -1.29916700 +C -1.55726600 -2.88194800 -1.33687800 +C -1.55174700 -3.65908500 -0.15207200 +H -1.63420400 -4.73739300 -0.20581600 +C -1.45141100 -3.01168000 1.10431300 +C -1.34329100 -1.65647600 1.20137700 +H 0.98312900 1.92562400 0.03675200 +H -0.86202800 1.99544100 0.12226500 +H 0.90272900 -0.51386600 -0.09347500 +H -2.12222700 -0.02415300 0.06572500 +H -1.45903000 -0.94405900 -2.21610900 +H -1.65378600 -3.38233100 -2.29537200 +H -1.46674600 -3.61098800 2.00930100 +H -1.26786000 -1.17706800 2.17152600 +""", +) + +entry( + index = 59, + label = "C8H9_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u1 p0 c0 {6,S} {7,S} {15,S} +9 H u0 p0 c0 {1,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 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.406887,0.0518907,7.57214e-06,-3.7419e-08,1.50228e-11,35139.5,28.0662], Tmin=(200,'K'), Tmax=(1071.05,'K')), + NASAPolynomial(coeffs=[7.44322,0.0491411,-2.57853e-05,6.50411e-09,-6.35442e-13,31934.1,-17.4587], Tmin=(1071.05,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (289.683,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 2, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.01301400 1.04290100 -0.05955300 +H 0.05001700 -0.03737300 -0.00915600 +C -1.28812500 1.67068800 -0.00800800 +C -1.44735900 3.02927200 -0.05804700 +C -0.25428800 3.89002300 -0.30371600 +C 0.35787300 4.95995000 0.68589500 +C 1.78066500 4.40656700 0.31829600 +C 1.06014300 3.17278100 -0.17071000 +C 1.17411000 1.82644200 -0.03360100 +H -2.16477100 1.03870900 0.09704300 +H -2.43545500 3.47473500 -0.00217500 +H -0.34373600 4.38615900 -1.28746800 +H 0.15608200 6.01043000 0.46663800 +H 0.09839400 4.73614000 1.72128500 +H 2.23854300 4.99465700 -0.48497500 +H 2.50718900 4.28249800 1.12402900 +H 2.13044300 1.35633100 0.17703100 +""", +) + +entry( + index = 60, + label = "C8H9_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {8,S} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 C u1 p0 c0 {6,S} {7,S} {15,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.824757,0.0583146,-5.57305e-06,-2.78058e-08,1.26242e-11,31055.4,28.3541], Tmin=(200,'K'), Tmax=(1063.23,'K')), + NASAPolynomial(coeffs=[9.3721,0.0453837,-2.3208e-05,5.74788e-09,-5.54976e-13,27449.6,-28.2248], Tmin=(1063.23,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (255.538,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 2, 'C-H': 9} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.01149600 0.99948700 0.01096700 +H 0.00324300 -0.08309800 0.00746000 +C -1.24076700 1.69709100 0.02928900 +C -1.28298400 3.06374700 0.03400700 +C -0.05049900 3.86997400 0.02015600 +C 1.20347900 3.09764500 0.00145200 +C 1.19834800 1.73033800 -0.00267900 +C -0.07882400 5.23124700 -0.71867500 +C -0.05922600 5.22705800 0.76712100 +H -2.17026000 1.13702500 0.03993700 +H -2.23377300 3.58688500 0.04818800 +H 2.13975400 3.64642000 -0.00920600 +H 2.14271400 1.19580900 -0.01682000 +H 0.82309200 5.50636600 -1.25294400 +H -1.00168400 5.48159700 -1.22883200 +H -0.96830200 5.47437900 1.30285200 +H 0.85647300 5.49932900 1.27893800 +""", +) + +entry( + index = 61, + label = "C8H10_1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {7,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {4,S} {5,D} {16,S} +8 C u0 p0 c0 {4,S} {6,D} {17,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.692849,0.0562897,3.41553e-06,-3.5354e-08,1.47305e-11,21268.9,27.6984], Tmin=(200,'K'), Tmax=(1057.92,'K')), + NASAPolynomial(coeffs=[7.47887,0.0512909,-2.62176e-05,6.45997e-09,-6.18959e-13,18090.6,-19.0351], Tmin=(1057.92,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (174.229,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 2, 'C-H': 10} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.17445500 1.58032700 0.00892700 +C 1.35450000 0.65854400 -0.00734300 +C -0.05520000 0.07023400 0.00288100 +C -0.53822600 -0.57031800 1.25150000 +C -1.36103200 -1.61891600 1.26027900 +C -1.88874300 -2.26627200 0.00790600 +C -1.38519400 -1.60530200 -1.24730200 +C -0.56225300 -0.55677600 -1.24305600 +H -0.05396300 2.11265800 0.92509900 +H -0.07124500 2.12260400 -0.89688400 +H 1.92433700 0.56321600 -0.92445700 +H 1.94152900 0.55316300 0.89773000 +H -0.19009200 -0.14558600 2.18977300 +H -1.67910400 -2.04381300 2.20798200 +H -1.62424300 -3.33458600 -0.00043100 +H -2.98932000 -2.25731000 0.01855400 +H -1.72160800 -2.01990500 -2.19323400 +H -0.23241000 -0.12176200 -2.18321400 +""", +) + +entry( + index = 62, + label = "C8H10_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {4,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 C u0 p0 c0 {6,D} {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.706653,0.0563671,3.47508e-06,-3.55035e-08,1.47816e-11,21778.2,29.025], Tmin=(200,'K'), Tmax=(1059.44,'K')), + NASAPolynomial(coeffs=[7.59781,0.051167,-2.61926e-05,6.46705e-09,-6.20981e-13,18550.8,-18.4458], Tmin=(1059.44,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (178.453,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 7, 'C-H': 10} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.06093700 1.54716400 0.05144900 +C 1.32785700 0.74099700 -0.01603600 +C -0.00195700 0.02229300 0.00587200 +C -0.43076300 -0.66462600 1.25250300 +C -1.51898000 -1.44986000 1.26660400 +C -2.30905500 -1.65310400 0.05153000 +C -1.84748900 -1.26156600 -1.14325200 +C -0.46830800 -0.66191700 -1.27795600 +H -0.18915200 2.03855700 0.98446100 +H -0.25872600 2.07955200 -0.83748600 +H 1.88283400 0.73374300 -0.94778400 +H 1.94767800 0.68419900 0.87194000 +H 0.12890500 -0.47145100 2.16325700 +H -1.84686600 -1.91859500 2.18817200 +H -3.27962900 -2.13058100 0.13785900 +H -2.43024500 -1.42325800 -2.04434400 +H -0.43276400 0.04510500 -2.11292200 +H 0.23693400 -1.46886300 -1.53636700 +""", +) + +entry( + index = 63, + label = "C8H10_3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,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 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.69349,0.0586721,-7.30769e-06,-2.47952e-08,1.15388e-11,1033.22,31.4978], Tmin=(200,'K'), Tmax=(1038.98,'K')), + NASAPolynomial(coeffs=[7.13329,0.0496283,-2.46975e-05,5.8993e-09,-5.47779e-13,-1731.39,-12.0388], Tmin=(1038.98,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (6.05234,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (424.038,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 3, 'C-H': 10} +1D rotors: +pivots: [1, 2], dihedral: [9, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.14 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 4.70 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.05015200 1.56032900 0.05376000 +C 0.00654600 0.02360700 0.00140500 +C 0.70786500 -0.49996100 -1.23311000 +C -0.00109300 -0.73537500 -2.41610100 +C 0.64724700 -1.18384300 -3.56449800 +C 2.02257100 -1.40651600 -3.54944800 +C 2.74145900 -1.17832300 -2.37809900 +C 2.08788400 -0.72965900 -1.23259900 +H 0.95540500 1.98944900 0.05042000 +H -0.58426500 1.96203800 -0.81148700 +H -0.56240600 1.90241100 0.95756400 +H 0.51777000 -0.34909100 0.89479700 +H -1.01212800 -0.37594800 0.03709500 +H -1.07418000 -0.57055300 -2.43535900 +H 0.07767800 -1.36427200 -4.46970700 +H 2.52866200 -1.75910200 -4.44111400 +H 3.81141100 -1.35443200 -2.35445400 +H 2.65551600 -0.56038100 -0.32256500 +""", +) + +entry( + index = 64, + label = "C9H7_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {10,S} +5 C u0 p0 c0 {1,S} {9,D} {13,S} +6 C u0 p0 c0 {4,B} {8,B} {14,S} +7 C u0 p0 c0 {9,D} {15,S} {16,S} +8 C u1 p0 c0 {1,B} {6,B} +9 C u0 p0 c0 {5,D} {7,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.4597,0.0717218,-4.21835e-05,3.93945e-09,3.25436e-12,63479.7,34.0327], Tmin=(200,'K'), Tmax=(1067.52,'K')), + NASAPolynomial(coeffs=[12.1421,0.0379684,-1.89415e-05,4.52885e-09,-4.20852e-13,59594.9,-37.0704], Tmin=(1067.52,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (524.94,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (378.308,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C=C': 5, 'C-H': 7} +1D rotors: +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 20.89 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.01330400 1.38893100 0.17900600 +C 0.00174100 0.09298000 0.07276900 +C 0.01710900 -1.21426200 -0.02499600 +C 0.01634900 -1.98002000 -1.28026200 +C -0.00053500 -1.40951600 -2.54306700 +C -0.00179700 -2.07478900 -3.73919600 +C 0.01575400 -3.47854800 -3.68777300 +C 0.03323700 -4.12127600 -2.45186500 +C 0.03363200 -3.38887900 -1.26630700 +H 0.90682400 1.96595900 0.21464100 +H -0.94659000 1.94326900 0.22943500 +H 0.03160700 -1.79785800 0.89350600 +H -0.01561800 -1.55128700 -4.68902300 +H 0.01556700 -4.05350100 -4.60748100 +H 0.04670900 -5.20437200 -2.40868700 +H 0.04752400 -3.90432000 -0.31040200 +""", +) + +entry( + index = 65, + label = "C9H7_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {3,S} {9,D} {16,S} +9 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.549591,0.0541863,-1.24593e-06,-3.02693e-08,1.30902e-11,50290,28.1327], Tmin=(200,'K'), Tmax=(1072.13,'K')), + NASAPolynomial(coeffs=[9.04522,0.0441834,-2.33392e-05,5.90869e-09,-5.78367e-13,46750.1,-25.7387], Tmin=(1072.13,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (415.59,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 4, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.03310000 1.45890000 0.00960000 +C 1.26050000 1.97360000 0.00060000 +C 2.20200000 0.83170000 -0.01470000 +C 3.59410000 0.79880000 -0.02830000 +C 4.23410000 -0.44270000 -0.04110000 +C 3.49840000 -1.62750000 -0.04050000 +C 2.09890000 -1.59680000 -0.02680000 +C 1.45920000 -0.36890000 -0.01410000 +C -0.02910000 -0.03630000 0.00200000 +H 1.54940000 3.01580000 0.00360000 +H 4.17280000 1.71600000 -0.02890000 +H 5.31760000 -0.48550000 -0.05180000 +H 4.01430000 -2.58100000 -0.05060000 +H 1.53220000 -2.52220000 -0.02640000 +H -0.53520000 -0.43700000 0.88680000 +H -0.55200000 -0.42730000 -0.87750000 +""", +) + +entry( + index = 66, + label = "C9H7_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u1 p0 c0 {2,B} {6,B} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.25585,0.0704075,-4.31761e-05,6.86465e-09,1.98204e-12,66017.1,34.8669], Tmin=(200,'K'), Tmax=(1072.93,'K')), + NASAPolynomial(coeffs=[11.2227,0.0384684,-1.89108e-05,4.45483e-09,-4.08083e-13,62500,-30.1248], Tmin=(1072.93,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (546.179,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (378.308,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 3, 'C#C': 1, 'C-H': 7} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 4.13 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.49780000 -0.79050000 -1.08620000 +C -0.18530000 0.10020000 -0.34340000 +C 0.18080000 1.18060000 0.56660000 +C 1.51080000 1.86620000 0.27200000 +C 1.97090000 2.89410000 1.06900000 +C 3.14100000 3.59150000 0.91490000 +C 3.95580000 3.22130000 -0.16620000 +C 3.55180000 2.19090000 -1.01070000 +C 2.34640000 1.51920000 -0.79880000 +H -0.78030000 -1.57950000 -1.73910000 +H -0.61300000 1.93640000 0.55780000 +H 0.20660000 0.78970000 1.59010000 +H 3.43190000 4.39040000 1.58810000 +H 4.89370000 3.73870000 -0.33700000 +H 4.17950000 1.90290000 -1.84630000 +H 2.04270000 0.71770000 -1.46340000 +""", +) + +entry( + index = 67, + label = "C9H8_1", + molecule = +""" +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.19491,0.0661923,-2.50791e-05,-1.1121e-08,7.79789e-12,34397.7,34.6128], Tmin=(200,'K'), Tmax=(1051.39,'K')), + NASAPolynomial(coeffs=[10.2446,0.0431731,-2.14878e-05,5.14854e-09,-4.80682e-13,30859,-26.5385], Tmin=(1051.39,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (283.223,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (403.252,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 5, 'C#C': 1, 'C-H': 8} +1D rotors: +* Invalidated! pivots: [1, 8], dihedral: [2, 1, 8, 9], invalidation reason: scan job crashed +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 1, max scan energy: 0.70 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.20409900 0.50830200 -0.02153600 +C 0.61256100 0.74725600 1.36488100 +C -0.39613300 -0.05378400 1.89885500 +C 1.11963600 1.79704700 2.13820800 +C -0.88735300 0.18752500 3.18180300 +C -0.37638000 1.23229600 3.94575900 +C 0.63137800 2.03876400 3.41820600 +C 0.47821400 -0.42838100 -0.87348400 +C -0.10673500 -1.20087700 -1.58345600 +H 2.23450200 0.14764900 0.09152900 +H 1.28221100 1.46890400 -0.54369000 +H -0.80142500 -0.86542600 1.30634900 +H -1.67321300 -0.44392500 3.58146300 +H -0.76010900 1.42024100 4.94213100 +H 1.03477400 2.85822400 4.00278200 +H 1.90288100 2.43137900 1.73387200 +H -0.62364300 -1.87944600 -2.21653200 +""", +) + +entry( + index = 68, + label = "C9H8_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.576748,0.0538835,5.47529e-06,-3.66989e-08,1.49655e-11,16910.1,27.4463], Tmin=(200,'K'), Tmax=(1074.64,'K')), + NASAPolynomial(coeffs=[8.19008,0.0487821,-2.58314e-05,6.56167e-09,-6.44386e-13,13436.2,-22.8759], Tmin=(1074.64,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (138.019,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 4, 'C-H': 8} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.00117600 1.49065500 0.01076900 +C 1.25990900 1.95515600 0.00113900 +C 2.20173200 0.83192400 -0.01435200 +C 3.59544800 0.79767600 -0.02819900 +C 4.23487900 -0.44213900 -0.04133700 +C 3.49597500 -1.62680300 -0.04068000 +C 2.09796900 -1.59430200 -0.02680500 +C 1.45705000 -0.36497200 -0.01376400 +C -0.01413200 -0.01989000 0.00242600 +H -0.90103400 2.09136900 0.02289100 +H 1.55372100 2.99749900 0.00417400 +H 4.17415000 1.71522200 -0.02875400 +H 5.31832000 -0.48784000 -0.05215400 +H 4.01154200 -2.58060300 -0.05103900 +H 1.53072400 -2.51962300 -0.02640400 +H -0.52491400 -0.42815400 0.88354100 +H -0.54187300 -0.41836400 -0.87316300 +""", +) + +entry( + index = 69, + label = "C9H8_3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,D} {8,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,D} {9,S} {14,S} +8 C u0 p0 c0 {4,D} {5,S} {15,S} +9 C u0 p0 c0 {6,D} {7,S} {13,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.790747,0.0568429,3.50157e-07,-3.33804e-08,1.42139e-11,33968.3,28.9794], Tmin=(200,'K'), Tmax=(1073.66,'K')), + NASAPolynomial(coeffs=[9.21678,0.0472389,-2.49031e-05,6.31199e-09,-6.19537e-13,30224,-27.4421], Tmin=(1073.66,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (279.742,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 6, 'C-H': 8} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.02905700 1.39199100 -0.01274500 +C 1.16522500 2.21524400 -0.13243500 +C 2.38877500 1.67878400 -0.30027400 +C 2.51373100 0.19976400 -0.51415500 +C 3.69784800 -0.66103500 -0.16641200 +C 3.23895400 -1.83576100 0.32520800 +C 1.78970200 -1.80191800 0.43993900 +C 1.33654400 -0.59245100 0.00532400 +C 0.04899700 0.03855900 0.07152400 +H -0.98909200 1.88790300 0.07698500 +H 1.05297900 3.29212500 -0.06207600 +H 3.27140000 2.30377400 -0.38518600 +H 2.47847000 0.08285200 -1.62181800 +H 4.72359800 -0.41011400 -0.39991100 +H 3.85103400 -2.68890400 0.58957600 +H 1.18036300 -2.60968200 0.82485000 +H -0.83516000 -0.55760000 0.27280500 +""", +) + +entry( + index = 70, + label = "C9H8_4", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.34185,0.0684623,-2.82051e-05,-9.03589e-09,7.25063e-12,32329,32.5274], Tmin=(200,'K'), Tmax=(1052.85,'K')), + NASAPolynomial(coeffs=[10.5514,0.0436023,-2.17439e-05,5.20844e-09,-4.85448e-13,28698.1,-30.8132], Tmin=(1052.85,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (265.955,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C=C': 5, 'C-H': 8} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.01204100 1.38449500 0.21788200 +C 0.00147900 0.08957600 0.08635500 +C 0.01578900 -1.21488500 -0.03994800 +C 0.01561700 -1.97139500 -1.30511300 +C -0.00133700 -1.33875800 -2.55790100 +C -0.00081000 -2.08616800 -3.72831800 +C 0.01670600 -3.48107300 -3.67645200 +C 0.03365600 -4.12061200 -2.43998000 +C 0.03314700 -3.37230700 -1.26597600 +H 0.90854000 1.96014300 0.26889800 +H -0.94436900 1.93929800 0.28415500 +H 0.03111200 -1.80911300 0.87228100 +H -0.01484400 -0.25556100 -2.60507000 +H -0.01407200 -1.58042400 -4.68757400 +H 0.01708800 -4.06135200 -4.59210700 +H 0.04730000 -5.20362200 -2.38745300 +H 0.04655000 -3.87665300 -0.30518000 +""", +) + +entry( + index = 71, + label = "C9H8_5", + molecule = +""" +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {2,S} {8,T} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.25887,0.0713151,-3.99175e-05,4.17331e-09,2.59002e-12,30776.4,36.3074], Tmin=(200,'K'), Tmax=(1075.68,'K')), + NASAPolynomial(coeffs=[9.88079,0.044044,-2.1624e-05,5.06684e-09,-4.60293e-13,27561.1,-22.0535], Tmin=(1075.68,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (253.188,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 5, 'C#C': 1, 'C-H': 8} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 4.05553600 0.00036000 -0.00018900 +C -0.03559000 -0.00062400 0.00024100 +C -0.75206400 1.20835600 0.03426900 +C -0.75277000 -1.20918100 -0.03394800 +C -2.14217400 1.20484500 0.03411800 +C -2.84300700 0.00020500 0.00012100 +C -2.14286600 -1.20485200 -0.03387700 +C 2.59894500 -0.00077200 0.00056300 +C 1.39253400 -0.00089800 0.00038100 +H 4.44969800 0.70809300 0.73528200 +H 4.44977000 0.28500400 -0.98070700 +H 4.45025000 -0.99026100 0.24347900 +H -0.20603000 2.14368800 0.06056100 +H -2.68057800 2.14566100 0.06059200 +H -3.92707300 0.00051700 0.00005600 +H -2.68182300 -2.14534700 -0.06048800 +H -0.20734800 -2.14486600 -0.06045100 +""", +) + +entry( + index = 72, + label = "C9H9_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {18,S} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {16,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 C u0 p0 c0 {1,S} {9,D} {13,S} +9 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {8,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 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.55363,0.0757967,-4.39338e-05,6.26638e-09,2.10608e-12,37724.9,35.1285], Tmin=(200,'K'), Tmax=(1081.57,'K')), + NASAPolynomial(coeffs=[10.3102,0.0461588,-2.25764e-05,5.27355e-09,-4.77833e-13,34325.8,-26.8877], Tmin=(1081.57,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (310.821,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (428.195,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 4, 'C-H': 9} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 6.31 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: scan job crashed + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.35567600 1.49194500 -0.01261900 +C -0.52036000 0.29239000 -0.30678900 +C -0.11037000 -0.92749400 -0.48797000 +C 0.22306900 -2.24135600 -0.69393100 +C 0.30060500 -3.16878300 0.39543000 +C 0.64377600 -4.48815300 0.17445000 +C 0.92542200 -4.95062100 -1.11786400 +C 0.85708400 -4.06153800 -2.19865100 +C 0.51659900 -2.73708000 -2.00573500 +H 0.07337600 1.94800500 0.94197400 +H 1.40904700 1.21341500 0.03358400 +H 0.23083000 2.25699300 -0.78599700 +H -1.59417200 0.50133000 -0.36630600 +H 0.08319300 -2.81467500 1.39586500 +H 0.69456100 -5.17302000 1.01402100 +H 1.19432900 -5.98758100 -1.28002800 +H 1.07348800 -4.41520100 -3.20093500 +H 0.46473700 -2.05237600 -2.84359000 +""", +) + +entry( + index = 73, + label = "C9H9_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.60699,0.0756149,-4.3006e-05,4.70637e-09,2.76843e-12,41804.6,36.4221], Tmin=(200,'K'), Tmax=(1072.81,'K')), + NASAPolynomial(coeffs=[10.6362,0.0453852,-2.22983e-05,5.23565e-09,-4.76971e-13,38290.4,-27.6402], Tmin=(1072.81,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (344.694,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (424.038,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 5, 'C-H': 9} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 9.26 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 2, max scan energy: 15.76 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.25526000 0.59454200 0.00712200 +C 1.03743900 0.39311000 -0.00608700 +C 2.02864800 -0.70679500 -0.02083600 +C 1.37949900 -2.08430200 -0.02229700 +C 1.06694200 -2.72485100 1.18011700 +C 0.45019200 -3.97375700 1.18045000 +C 0.13283600 -4.59752100 -0.02448700 +C 0.43451800 -3.96391000 -1.22828200 +C 1.05129100 -2.71499000 -1.22571800 +H -0.68039400 1.59495200 0.01591400 +H -0.96857800 -0.23398200 0.00996600 +H 2.67150300 -0.59831100 -0.90173300 +H 2.68733700 -0.60758100 0.84941400 +H 1.31148000 -2.24339200 2.12148600 +H 0.22048700 -4.46093000 2.12165900 +H -0.34466900 -5.57082800 -0.02535200 +H 0.19258100 -4.44335100 -2.17039100 +H 1.28363800 -2.22588300 -2.16623500 +""", +) + +entry( + index = 74, + label = "C9H9_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {9,B} +3 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.42348,0.0715188,-3.36015e-05,-3.61277e-09,5.37698e-12,45746.6,36.9304], Tmin=(200,'K'), Tmax=(1055.53,'K')), + NASAPolynomial(coeffs=[9.83274,0.0464337,-2.29235e-05,5.4141e-09,-4.96351e-13,42391.5,-22.6194], Tmin=(1055.53,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (377.525,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (424.038,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 4, 'C-H': 9} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 12.43 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 6.69 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.05510000 1.45430000 0.02920000 +C 0.00390000 0.12650000 0.02140000 +C 1.20340000 -0.78330000 -0.07380000 +C 1.30630000 -1.74570000 1.09650000 +C 1.68070000 -1.34710000 2.36350000 +C 1.78960000 -2.14090000 3.47690000 +C 1.48430000 -3.50060000 3.31470000 +C 1.09590000 -3.97520000 2.06390000 +C 1.00840000 -3.11290000 0.97030000 +H 0.99890000 1.98810000 -0.03130000 +H -0.84360000 2.05680000 0.09780000 +H -0.96040000 -0.37280000 0.09300000 +H 1.14180000 -1.36970000 -0.99800000 +H 2.11370000 -0.18010000 -0.13640000 +H 2.09620000 -1.74740000 4.43990000 +H 1.55340000 -4.17490000 4.16170000 +H 0.86140000 -5.02590000 1.93560000 +H 0.70990000 -3.49930000 -0.00020000 +""", +) + +entry( + index = 75, + label = "C9H9_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {2,S} {3,B} {7,B} +5 C u1 p0 c0 {1,S} {2,S} {14,S} +6 C u0 p0 c0 {3,B} {8,B} {15,S} +7 C u0 p0 c0 {4,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.03882,0.0607522,-2.21863e-06,-3.2561e-08,1.42254e-11,27310.5,29.945], Tmin=(200,'K'), Tmax=(1061.13,'K')), + NASAPolynomial(coeffs=[8.75057,0.0508229,-2.63106e-05,6.52934e-09,-6.27764e-13,23714.4,-25.0193], Tmin=(1061.13,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (224.278,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 3, 'C-H': 9} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.02593900 1.25155100 0.06764400 +H -0.57912800 1.05789900 -0.80794900 +C -0.52614600 1.38381700 1.45593000 +C 0.71176000 1.64505500 2.29088300 +C 0.80572100 1.84900900 3.66462500 +C 2.05833800 2.07260800 4.23613500 +C 3.20449300 2.09207000 3.43968100 +C 3.11043200 1.88810500 2.06295500 +C 1.86060000 1.66467600 1.49259200 +C 1.51597900 1.41959800 0.03698500 +H -1.25956700 2.20110300 1.54373800 +H -1.05931800 0.47861700 1.78743100 +H -0.08299100 1.83459700 4.28750100 +H 2.14290200 2.23242300 5.30539500 +H 4.17329300 2.26696800 3.89448300 +H 4.00403000 1.90415300 1.44713600 +H 2.03415600 0.53327500 -0.36239100 +H 1.83460500 2.25586600 -0.60546500 +""", +) + +entry( + index = 76, + label = "C9H9_5", + 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} {4,B} {6,B} +4 C u0 p0 c0 {2,S} {3,B} {5,B} +5 C u0 p0 c0 {4,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {6,B} {7,B} {15,S} +9 C u1 p0 c0 {1,S} {17,S} {18,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 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.51886,0.0701921,-2.55622e-05,-1.28899e-08,8.61271e-12,42314.1,33.8332], Tmin=(200,'K'), Tmax=(1051.32,'K')), + NASAPolynomial(coeffs=[10.4932,0.0465288,-2.32455e-05,5.5815e-09,-5.21508e-13,38570.4,-30.5116], Tmin=(1051.32,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (348.867,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (428.195,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 3, 'C-H': 9} +1D rotors: +pivots: [1, 4], dihedral: [2, 1, 4, 5], rotor symmetry: 2, max scan energy: 6.41 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.00438400 0.89659000 -0.05544900 +H -0.58890000 0.41370000 0.71803400 +H 1.05446200 1.04597800 0.12263800 +C -0.64520400 1.47580400 -1.25272300 +C -0.74106500 3.08890600 -1.34225100 +C 0.06899600 2.97069500 -2.62057000 +C 0.63741600 3.69602400 -3.65555900 +C 1.34199500 2.95377700 -4.61332300 +C 1.46207600 1.56180800 -4.52333100 +C 0.87896400 0.84023600 -3.47288600 +C 0.18043000 1.58746200 -2.53820500 +H -1.63109200 1.03035600 -1.41909400 +H -1.76132200 3.46969100 -1.44081500 +H -0.24430200 3.60053500 -0.51478700 +H 0.55794100 4.77476000 -3.73642000 +H 1.81050900 3.46739100 -5.44599100 +H 2.02060700 1.03306800 -5.28823200 +H 0.97816300 -0.23810100 -3.41283400 +""", +) + +entry( + index = 77, + label = "C9H9_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 C u1 p0 c0 {3,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.4688,0.0720835,-3.47286e-05,-2.85692e-09,5.20952e-12,42255.9,36.3627], Tmin=(200,'K'), Tmax=(1055.09,'K')), + NASAPolynomial(coeffs=[10.113,0.0458433,-2.25418e-05,5.31379e-09,-4.87079e-13,38828.5,-24.7942], Tmin=(1055.09,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (348.478,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (424.038,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 5, 'C-H': 9} +1D rotors: +pivots: [3, 5], dihedral: [1, 3, 5, 6], rotor symmetry: 1, max scan energy: 3.79 kJ/mol +pivots: [3, 4], dihedral: [1, 3, 4, 11], rotor symmetry: 3, max scan energy: 7.29 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.00648800 1.10514600 -0.38292000 +H -0.31311800 0.10720800 -0.65843700 +C 1.10369800 1.74158000 -0.07050900 +C 1.07864500 3.20762600 0.31799400 +C 2.42388800 1.03437500 -0.07275100 +C 3.40373100 1.33033400 0.88542800 +C 4.62159100 0.65505900 0.89300600 +C 4.88928200 -0.32343400 -0.06120400 +C 3.92882400 -0.61928500 -1.02689700 +C 2.71172300 0.05377700 -1.03393900 +H 0.07985500 3.62253500 0.18241400 +H 1.35977600 3.34455300 1.36680900 +H 1.78631400 3.78031900 -0.28883500 +H 3.21216400 2.08414700 1.63955100 +H 5.36254700 0.89512800 1.64760200 +H 5.83962800 -0.84505500 -0.05733400 +H 4.13217300 -1.36910400 -1.78351400 +H 1.97987500 -0.16282000 -1.80345300 +""", +) + +entry( + index = 78, + label = "C9H9_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 C u0 p0 c0 {5,D} {7,S} {18,S} +9 C u1 p0 c0 {2,S} {6,D} +10 H u0 p0 c0 {1,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 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.918237,0.0585273,2.75607e-06,-3.64725e-08,1.52487e-11,57073.9,30.3342], Tmin=(200,'K'), Tmax=(1067.36,'K')), + NASAPolynomial(coeffs=[8.4367,0.0515752,-2.69723e-05,6.76611e-09,-6.571e-13,53475.9,-22.9077], Tmin=(1067.36,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (471.788,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 3, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.04387000 1.51018500 0.09409600 +C 1.27875200 1.98151200 0.03818700 +C 2.25842800 0.79821700 0.01424100 +C 1.35695500 -0.33676500 0.54247200 +C 1.61126200 -1.79874700 0.30977100 +C 0.58531700 -2.64022600 0.53665200 +C -0.73619500 -2.12990900 0.92413400 +C -1.07171500 -0.84290300 0.72032400 +C -0.05891600 0.02043900 0.01828900 +H 1.58622100 3.01732800 -0.03045400 +H 2.59400300 0.60880100 -1.01484700 +H 3.14908300 0.95606900 0.62873100 +H 1.29655300 -0.18958300 1.63417700 +H 2.60176200 -2.16351000 0.05621300 +H 0.72170600 -3.71399400 0.46094100 +H -1.45180800 -2.82419400 1.35209200 +H -2.05967700 -0.46239200 0.95457900 +H -0.11189100 -0.24444700 -1.05630800 +""", +) + +entry( + index = 79, + label = "C9H9_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {5,D} {9,S} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u1 p0 c0 {7,S} {8,S} {16,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.84749,0.0784545,-4.66831e-05,6.47227e-09,2.53238e-12,51916.9,34.9066], Tmin=(200,'K'), Tmax=(1069.14,'K')), + NASAPolynomial(coeffs=[11.6067,0.0443618,-2.16412e-05,5.06829e-09,-4.62345e-13,48111.7,-35.2431], Tmin=(1069.14,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (428.64,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (428.195,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 7, 'C-H': 9} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 4.74 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.03009500 1.47711500 0.02837800 +C -0.02800800 0.00781800 -0.11105000 +C -0.04818800 -1.08574700 -0.78668700 +C 0.01200600 -1.29309200 0.74229200 +C 1.28217100 -1.69721300 1.37364100 +C 1.30849300 -2.38527900 2.55706800 +C 0.11579900 -2.74700500 3.22405200 +H 0.15499700 -3.29216400 4.15887600 +C -1.12868500 -2.39757800 2.65192600 +C -1.20113300 -1.70982000 1.47024800 +H 0.87046600 1.81173000 0.55228400 +H -0.07251500 1.96989400 -0.94658300 +H -0.88835600 1.80246800 0.62417300 +H -0.08232500 -1.61819800 -1.72443800 +H 2.20389000 -1.43009800 0.86677500 +H 2.26396200 -2.66329500 2.99106900 +H -2.04479600 -2.68496400 3.15858300 +H -2.16198400 -1.45216000 1.03640300 +""", +) + +entry( + index = 80, + label = "C9H9_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u1 p0 c0 {2,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {7,D} {13,S} +5 C u0 p0 c0 {1,S} {8,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 C u0 p0 c0 {3,S} {4,D} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.13692,0.0613903,-1.90234e-06,-3.36151e-08,1.46203e-11,43383.7,30.1679], Tmin=(200,'K'), Tmax=(1069.16,'K')), + NASAPolynomial(coeffs=[9.57782,0.0499758,-2.61143e-05,6.56471e-09,-6.39894e-13,39453.8,-29.9048], Tmin=(1069.16,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (357.847,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 7, 'C-H': 9} + +External symmetry: 2, optical isomers: 2 + +Geometry: +C -0.07304100 1.04328700 0.09132000 +H -0.05636000 -0.03307300 -0.01891300 +C -1.20146800 1.85730500 0.01431300 +C -0.86906500 3.20022100 0.18191400 +C 0.56709200 3.26595300 0.62348300 +C 1.55000700 4.37165600 0.35211800 +C 2.85053800 4.07746300 0.54075400 +C 3.27566200 2.72446400 0.92420300 +C 2.46181600 1.66485800 0.75619700 +C 1.13767400 1.93558600 0.09621400 +H -2.20785900 1.49297900 -0.15506200 +H -1.56122400 4.03198000 0.18083500 +H 0.54086000 3.16205000 1.73085900 +H 1.22074900 5.37851900 0.11739300 +H 3.61030300 4.84586700 0.44147100 +H 4.27776700 2.59345800 1.31941900 +H 2.78411400 0.65517800 0.98848800 +H 1.37572200 2.11603800 -0.97542600 +""", +) + +entry( + index = 81, + label = "C9H9_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 C u0 p0 c0 {4,D} {7,S} {18,S} +9 C u1 p0 c0 {3,S} {6,D} +10 H u0 p0 c0 {1,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 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.927207,0.0586943,2.39e-06,-3.61958e-08,1.51804e-11,56985.3,30.3934], Tmin=(200,'K'), Tmax=(1066.78,'K')), + NASAPolynomial(coeffs=[8.46309,0.0515109,-2.69175e-05,6.74695e-09,-6.54763e-13,53387.1,-22.9909], Tmin=(1066.78,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (471.048,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 7, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.03142600 1.49534800 -0.02785200 +C 1.17021400 2.04523500 -0.07208500 +C 2.18264000 0.89986300 0.00047300 +C 3.52480400 0.89327400 -0.67868500 +C 4.10544300 -0.30529000 -0.87406000 +C 3.42270000 -1.55034800 -0.50005700 +C 2.09416400 -1.57476300 -0.28533000 +C 1.34877800 -0.28982000 -0.51278600 +C -0.07910900 -0.00852500 0.02451200 +H 1.42337400 3.09767300 -0.05058200 +H 2.38567100 0.73648100 1.07800000 +H 4.04476200 1.81945900 -0.90100800 +H 5.10882700 -0.37155000 -1.28203000 +H 4.01074600 -2.45996200 -0.43357900 +H 1.57120400 -2.49920800 -0.06287500 +H 1.27919700 -0.14710700 -1.60494800 +H -0.21045600 -0.35627900 1.05766600 +H -0.86610400 -0.45719200 -0.58517500 +""", +) + +entry( + index = 82, + label = "C9H9_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 C u0 p0 c0 {2,S} {4,B} {9,B} +4 C u0 p0 c0 {3,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {2,D} {17,S} {18,S} +9 C u1 p0 c0 {3,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.60371,0.0741262,-3.84996e-05,-9.67924e-11,4.46626e-12,42701.4,36.0341], Tmin=(200,'K'), Tmax=(1058.42,'K')), + NASAPolynomial(coeffs=[10.7197,0.0450582,-2.2112e-05,5.2067e-09,-4.77173e-13,39112.2,-28.7509], Tmin=(1058.42,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (352.117,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (424.038,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 4, 'C-H': 9} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 12], rotor symmetry: 3, max scan energy: 8.28 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 1, max scan energy: 12.27 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.13950000 1.27500000 0.56490000 +C -0.03750000 0.01580000 0.12510000 +C -1.23930000 -0.74130000 -0.38450000 +C 1.25780000 -0.70850000 0.08610000 +C 1.47760000 -1.78160000 -0.76010000 +C 2.63170000 -2.51170000 -0.89280000 +C 3.70700000 -2.14400000 -0.07410000 +C 3.55790000 -1.08270000 0.82030000 +C 2.35990000 -0.38100000 0.90600000 +H 0.71970000 1.84690000 0.89390000 +H -1.09780000 1.78070000 0.59030000 +H -1.08840000 -1.05120000 -1.42370000 +H -1.40170000 -1.65500000 0.19600000 +H -2.14170000 -0.13020000 -0.33390000 +H 2.71630000 -3.33510000 -1.59360000 +H 4.64390000 -2.68750000 -0.13220000 +H 4.38280000 -0.80630000 1.46710000 +H 2.25940000 0.41890000 1.63130000 +""", +) + +entry( + index = 83, + label = "C9H9_12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {8,S} {9,D} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 C u1 p0 c0 {2,S} {17,S} {18,S} +9 C u0 p0 c0 {2,D} {15,S} {16,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.76925,0.0743788,-3.46571e-05,-5.6145e-09,6.5632e-12,30293.9,35.3594], Tmin=(200,'K'), Tmax=(1054.48,'K')), + NASAPolynomial(coeffs=[11.6804,0.0443782,-2.18801e-05,5.21055e-09,-4.84869e-13,26288.9,-35.7816], Tmin=(1054.48,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (248.819,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (428.195,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 4, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [1, 4], dihedral: [2, 1, 4, 5], invalidation reason: scan has a barrier larger than 40 kJ/mol +pivots: [4, 6], dihedral: [1, 4, 6, 7], rotor symmetry: 1, max scan energy: 10.09 kJ/mol + + +External symmetry: 2, optical isomers: 2 + +Geometry: +C -0.00953400 1.09481500 0.27531600 +H 0.01931800 0.02424200 0.42919800 +H 0.93064800 1.63276700 0.30230300 +C -1.20131400 1.76320400 0.01818300 +C -1.22230600 3.12947000 -0.23957500 +C -2.48615700 0.99795100 0.01921300 +C -2.76507700 0.06474800 1.02625400 +C -3.96190400 -0.64641400 1.02907300 +C -4.90235800 -0.44060900 0.02203800 +C -4.63675700 0.48324200 -0.98642900 +C -3.44096500 1.19618800 -0.98660600 +H -0.30163000 3.70005300 -0.26764000 +H -2.15034800 3.66406000 -0.39318500 +H -2.04654400 -0.08808000 1.82370000 +H -4.16245400 -1.35768000 1.82273600 +H -5.83401100 -0.99508800 0.02310400 +H -5.35899600 0.64536700 -1.77897300 +H -3.23363100 1.89969500 -1.78510000 +""", +) + +entry( + index = 84, + label = "C9H9_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,D} {11,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,D} {7,S} {15,S} +6 C u0 p0 c0 {3,D} {7,S} {16,S} +7 C u1 p0 c0 {5,S} {6,S} {13,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 C u0 p0 c0 {4,D} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.08068,0.0867762,-6.97648e-05,2.89536e-08,-4.8591e-12,48878.6,35.2178], Tmin=(200,'K'), Tmax=(1385.41,'K')), + NASAPolynomial(coeffs=[14.599,0.0386183,-1.76239e-05,3.86334e-09,-3.31528e-13,44256.9,-50.6898], Tmin=(1385.41,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (403.368,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (428.195,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 4, 'C-H': 9} +1D rotors: +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 11.22 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.07353700 1.36428300 0.08511000 +C -0.00419700 0.06312300 0.03226700 +C 0.06444900 -1.23673000 -0.03864300 +C 0.04996100 -2.03750800 -1.35190100 +C 1.33935400 -2.80202000 -1.51397500 +C 1.37708300 -4.16114600 -1.61111600 +C 0.19201700 -4.93767700 -1.59896100 +H 0.24565700 -6.01653800 -1.67416400 +C -1.06463300 -4.28983700 -1.50606900 +C -1.16132200 -2.93380800 -1.40612100 +H 0.82057600 1.98060000 0.07019900 +H -1.02764400 1.87868800 0.15268700 +H 0.13757000 -1.82511200 0.87304600 +H -0.02435000 -1.28726500 -2.15503100 +H 2.25527800 -2.22119100 -1.52732200 +H 2.33520300 -4.66214400 -1.70760000 +H -1.96970600 -4.88890600 -1.52209400 +H -2.13076000 -2.45222000 -1.33761300 +""", +) + +entry( + index = 85, + label = "C9H9_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {3,D} {9,S} {18,S} +8 C u0 p0 c0 {4,D} {9,S} {16,S} +9 C u1 p0 c0 {7,S} {8,S} {15,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 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.976192,0.0590582,2.36587e-06,-3.6522e-08,1.53092e-11,31238.1,30.6525], Tmin=(200,'K'), Tmax=(1070.7,'K')), + NASAPolynomial(coeffs=[8.85295,0.0511202,-2.68364e-05,6.76779e-09,-6.60943e-13,27483.5,-25.1432], Tmin=(1070.7,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (256.939,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 3, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.17581800 0.71025000 -0.06880500 +H -3.12118900 1.22739400 -0.18214800 +C -2.14455100 -0.71681500 -0.16298900 +C -0.99193500 -1.42221600 -0.00869300 +C 0.25915700 -0.71810500 0.41931400 +C 1.64340400 -1.14707000 -0.14200600 +C 2.40106000 0.16074000 -0.16804200 +C 1.56725900 1.22043200 -0.02244500 +C 0.21651100 0.77500800 0.16026200 +C -0.98693400 1.44273100 0.03369800 +H -3.06831900 -1.23942800 -0.39009400 +H -0.98466800 -2.50399200 -0.09598700 +H 0.33695900 -0.83556500 1.51998200 +H 2.12824400 -1.92060000 0.46018400 +H 1.54273100 -1.54949000 -1.16049300 +H 3.46504300 0.22483500 -0.35961900 +H 1.86236800 2.26102700 -0.08828200 +H -1.00522300 2.52326400 -0.07163500 +""", +) + +entry( + index = 86, + label = "C9H9_15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {9,D} {14,S} +8 C u1 p0 c0 {2,S} {15,S} {16,S} +9 C u0 p0 c0 {7,D} {17,S} {18,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.92609,0.0778476,-4.30634e-05,1.84054e-09,4.27672e-12,30954.9,35.754], Tmin=(200,'K'), Tmax=(1059.25,'K')), + NASAPolynomial(coeffs=[12.2091,0.0434449,-2.12174e-05,5.00354e-09,-4.61398e-13,26895.8,-38.279], Tmin=(1059.25,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (254.27,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (428.195,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 4, 'C-H': 9} +1D rotors: +pivots: [9, 10], dihedral: [4, 9, 10, 11], rotor symmetry: 1, max scan energy: 13.28 kJ/mol +* Invalidated! pivots: [1, 4], dihedral: [2, 1, 4, 5], invalidation reason: scan has a barrier larger than 40 kJ/mol +* Invalidated! pivots: [10, 11], dihedral: [9, 10, 11, 17], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.03747400 1.03862500 -0.08919600 +H 0.03052400 -0.03915400 -0.11785600 +H 0.88782200 1.59546400 -0.16843600 +C -1.25829800 1.71791600 0.01287700 +C -1.26719800 3.14552400 -0.03938300 +C -2.43940400 3.86857500 0.00045800 +C -3.66804900 3.20065300 0.10697200 +C -3.69496400 1.81053600 0.17987800 +C -2.52811400 1.04357600 0.13569700 +C -2.59348500 -0.42027400 0.24569600 +C -3.59262300 -1.19677800 -0.18563800 +H -0.31546000 3.65893800 -0.12586600 +H -2.41131100 4.95157200 -0.04409600 +H -4.59344300 3.76291100 0.15364800 +H -4.64526800 1.30544000 0.30948900 +H -1.74642400 -0.90196800 0.72627200 +H -4.45234300 -0.79506900 -0.71099500 +H -3.57079600 -2.26978800 -0.03642300 +""", +) + +entry( + index = 87, + label = "C9H9_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {4,D} {8,S} {15,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u1 p0 c0 {6,S} {7,S} {14,S} +9 C u0 p0 c0 {3,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.87123,0.0749862,-3.30588e-05,-8.10079e-09,7.48306e-12,47616.7,34.2449], Tmin=(200,'K'), Tmax=(1055.66,'K')), + NASAPolynomial(coeffs=[12.0698,0.0447595,-2.22181e-05,5.33031e-09,-4.99692e-13,43414.2,-39.7316], Tmin=(1055.66,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (392.776,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 3, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.06341500 1.29151700 0.00759800 +C -0.06258300 -0.02632700 -0.00028800 +C -0.79456700 -1.27602700 -0.00190300 +C 0.81040400 -1.24073300 -0.01449100 +C 1.48285500 -1.62346400 -1.26903300 +C 2.65357600 -2.33026300 -1.25594100 +C 3.27094100 -2.71075900 -0.04283900 +H 4.19781100 -3.27027900 -0.05358900 +C 2.67303900 -2.34484500 1.18440600 +C 1.50276400 -1.63834000 1.22452100 +H 0.86436900 1.85367100 0.00352600 +H -0.99138500 1.85536300 0.01840300 +H -1.25196000 -1.63164300 0.91673100 +H -1.26659400 -1.62064500 -0.91732300 +H 1.02288500 -1.32384700 -2.20424900 +H 3.12053600 -2.60037300 -2.19753300 +H 3.15487100 -2.62609900 2.11517700 +H 1.05773100 -1.34992500 2.17042900 +""", +) + +entry( + index = 88, + label = "C9H9_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {18,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {16,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 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.0503,0.0602818,-1.20869e-07,-3.46895e-08,1.48539e-11,35286.8,31.1061], Tmin=(200,'K'), Tmax=(1068.09,'K')), + NASAPolynomial(coeffs=[9.1033,0.0506502,-2.64695e-05,6.64499e-09,-6.46373e-13,31498.2,-26.1297], Tmin=(1068.09,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (290.571,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 3, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.07906800 1.39678200 -0.10971100 +C 1.07963400 2.21187300 -0.01113800 +C 2.33504400 1.67797900 -0.01562300 +C 2.53068900 0.21397600 -0.28635600 +C 3.55208400 -0.59702600 0.49905200 +C 3.08531500 -1.81144500 0.78785200 +C 1.66221500 -2.01035100 0.29751100 +C 1.27153100 -0.60332000 -0.08873000 +C 0.04320800 -0.01540600 -0.06202900 +H -1.06066600 1.85469900 -0.10658300 +H 0.95441800 3.28426500 0.10096100 +H 3.21094600 2.31126500 0.08061100 +H 2.83753000 0.13894100 -1.35560200 +H 4.54925200 -0.23437100 0.71969500 +H 3.64616900 -2.59454800 1.28422100 +H 1.64353800 -2.70493600 -0.55761500 +H 0.99787000 -2.43715400 1.05657800 +H -0.84848800 -0.61972200 0.08000400 +""", +) + +entry( + index = 89, + label = "C9H9_18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 C u0 p0 c0 {1,S} {9,D} {12,S} +9 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.63896,0.0750883,-4.09591e-05,2.19966e-09,3.72748e-12,43705.9,36.3368], Tmin=(200,'K'), Tmax=(1062.25,'K')), + NASAPolynomial(coeffs=[10.8541,0.0448384,-2.19578e-05,5.15778e-09,-4.71487e-13,40104.3,-29.1494], Tmin=(1062.25,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (360.464,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (424.038,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 4, 'C-H': 9} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 11.35 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 2, max scan energy: 7.38 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.21855400 1.13653600 0.05257100 +H -0.65180000 0.15033300 0.12650800 +C 0.96901100 1.68329400 0.05782900 +C 1.26133000 3.16550100 -0.07331300 +C 2.01846700 3.72434300 1.11896900 +C 1.42516000 3.75185400 2.38632200 +C 2.10971600 4.26807000 3.48219400 +C 3.40507000 4.76252500 3.33102100 +C 4.00718000 4.73666000 2.07649900 +C 3.31676000 4.22075500 0.98021000 +H 1.85055000 1.04191200 0.17591100 +H 1.85357900 3.32933400 -0.98002500 +H 0.31795000 3.70194000 -0.20629100 +H 0.42065600 3.36101700 2.51147800 +H 1.63282700 4.28469800 4.45611400 +H 3.93900200 5.16381700 4.18504300 +H 5.01403900 5.11856100 1.94796900 +H 3.79155700 4.20825300 0.00409800 +""", +) + +entry( + index = 90, + label = "C9H9_19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 C u0 p0 c0 {2,S} {9,D} {18,S} +9 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.48284,0.07273,-3.56625e-05,-1.9142e-09,4.8253e-12,40828,34.5348], Tmin=(200,'K'), Tmax=(1061.55,'K')), + NASAPolynomial(coeffs=[9.94093,0.0468226,-2.32717e-05,5.51277e-09,-5.05472e-13,37437,-25.809], Tmin=(1061.55,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (336.608,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (424.038,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 5, 'C-H': 9} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 5.04 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 2, max scan energy: 20.01 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.06840000 1.58850000 -0.03580000 +C 0.08650000 0.14860000 0.19290000 +C 0.68580000 -0.68500000 1.01690000 +C 0.64900000 -2.15730000 0.98630000 +C -0.07670000 -2.86460000 0.01390000 +C -0.09260000 -4.25280000 0.01040000 +C 0.61510000 -4.97010000 0.97700000 +C 1.33870000 -4.28200000 1.94690000 +C 1.35480000 -2.88960000 1.95060000 +H 0.49170000 2.16760000 0.71510000 +H 0.30100000 1.87990000 -1.02470000 +H -1.11850000 1.89380000 0.02350000 +H 1.28720000 -0.25210000 1.82730000 +H -0.62730000 -2.31040000 -0.73820000 +H -0.65890000 -4.78150000 -0.74880000 +H 0.60090000 -6.05420000 0.97170000 +H 1.89210000 -4.82860000 2.70270000 +H 1.92100000 -2.35940000 2.70980000 +""", +) + +entry( + index = 91, + label = "C9H9_20", + 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} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {3,B} {8,B} {15,S} +7 C u0 p0 c0 {4,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,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 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.930351,0.0588096,1.88867e-06,-3.57222e-08,1.50447e-11,22592.3,30.6383], Tmin=(200,'K'), Tmax=(1066.1,'K')), + NASAPolynomial(coeffs=[8.49197,0.0513113,-2.67519e-05,6.69485e-09,-6.49005e-13,19000.4,-22.8459], Tmin=(1066.1,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (185.089,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 7, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02039200 1.06818100 0.00847700 +H -0.02795300 -0.01424900 0.00294100 +C -1.26282000 1.91422700 0.03102800 +C -0.74060000 3.38319000 0.03161400 +C 0.76703700 3.25028700 0.00809200 +C 1.73550200 4.23525300 -0.00119500 +C 3.09008500 3.86976900 -0.02299400 +C 3.46042500 2.51769000 -0.03530800 +C 2.50263300 1.51525000 -0.02640000 +C 1.13253200 1.87115200 -0.00444800 +H -1.90588400 1.71300600 -0.83543800 +H -1.88088000 1.70340000 0.91326600 +H -1.10455000 3.94082500 -0.83688900 +H -1.07786100 3.93050800 0.91730500 +H 1.45789100 5.28466600 0.00838600 +H 3.85568100 4.63707000 -0.03030900 +H 4.51259900 2.25461700 -0.05217900 +H 2.79554600 0.47105900 -0.03614800 +""", +) + +entry( + index = 92, + label = "C9H9_21", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,D} {7,S} {17,S} +7 C u1 p0 c0 {5,S} {6,S} {15,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {18,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 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.14196,0.082062,-5.22524e-05,9.63434e-09,1.91754e-12,48916.1,37.2025], Tmin=(200,'K'), Tmax=(1070.29,'K')), + NASAPolynomial(coeffs=[13.0429,0.0423924,-2.05942e-05,4.82576e-09,-4.42126e-13,44687.4,-41.6576], Tmin=(1070.29,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (403.531,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (428.195,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 2, 'C#C': 1, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 21.68 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.09397700 -1.27190200 0.14432900 +C -0.08500600 -0.07192500 0.07538900 +C -0.04415600 1.38405400 -0.00006400 +C 1.41474300 1.96909100 -0.04921100 +C 2.15539500 1.51285100 -1.27445800 +C 2.70301200 2.38695400 -2.16588800 +C 2.61568200 3.78838000 -1.97943700 +H 3.05676200 4.46487200 -2.70075900 +C 1.94844500 4.29661100 -0.83831000 +C 1.38287900 3.46623100 0.08299200 +H -0.11412800 -2.33218100 0.20559600 +H -0.58909200 1.72769700 -0.88487000 +H -0.55640700 1.80450400 0.87236700 +H 1.91268100 1.54560500 0.84083700 +H 2.23033500 0.44311800 -1.43485000 +H 3.21936900 2.00221100 -3.03962900 +H 1.89187000 5.37090700 -0.69396300 +H 0.88260400 3.87742300 0.95452800 +""", +) + +entry( + index = 93, + label = "C9H9_22", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,S} {8,D} {11,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {3,D} {9,S} {10,S} +9 C u1 p0 c0 {8,S} {17,S} {18,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.55059,0.0699084,-2.2676e-05,-1.61355e-08,9.67203e-12,27416.2,33.707], Tmin=(200,'K'), Tmax=(1053.41,'K')), + NASAPolynomial(coeffs=[10.5311,0.0474479,-2.40364e-05,5.82704e-09,-5.48095e-13,23571.6,-31.3756], Tmin=(1053.41,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (224.962,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (428.195,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 4, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: scan has a barrier larger than 40 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 2, max scan energy: 35.78 kJ/mol +* Invalidated! pivots: [1, 4], dihedral: [2, 1, 4, 5], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.14233700 1.05599900 0.00715900 +H 0.23396400 -0.02261000 0.00228000 +H 1.06156400 1.63215500 0.00321700 +C -1.07898100 1.66839600 0.01742100 +C -1.26660300 3.06194600 0.02391900 +C -2.51517400 3.77039500 0.03465800 +C -3.77959400 3.13192300 0.04116300 +C -4.95266800 3.86983200 0.05129100 +C -4.91595400 5.26688400 0.05537700 +C -3.68148600 5.91897900 0.04920200 +C -2.50457600 5.18632000 0.03908700 +H -1.95916600 1.03083900 0.02061000 +H -0.36930600 3.67631900 0.02025100 +H -3.83808500 2.05032600 0.03830700 +H -5.90757100 3.35563900 0.05614600 +H -5.83715500 5.83784200 0.06331500 +H -3.64053500 7.00263600 0.05230600 +H -1.54931100 5.70099000 0.03428100 +""", +) + +entry( + index = 94, + label = "C9H10_1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {3,S} {4,B} {7,B} +6 C u0 p0 c0 {4,B} {9,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {19,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.04737,0.070994,-7.7845e-06,-3.65377e-08,1.7948e-11,4809.98,43.8572], Tmin=(200,'K'), Tmax=(972.092,'K')), + NASAPolynomial(coeffs=[5.57255,0.058424,-3.00732e-05,7.33577e-09,-6.87401e-13,1663.31,-8.84615], Tmin=(972.092,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (35.3685,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 3, 'C-H': 10} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -2.25424200 0.69760500 -0.04658800 +C -2.25424200 -0.69760500 -0.04658800 +C -1.05120400 -1.40385100 0.00357900 +C 0.14807300 -0.69980500 0.04975400 +C 1.56446900 -1.22942300 0.12625600 +C 2.42136300 0.00000000 -0.26555900 +C 1.56446900 1.22942300 0.12625600 +C 0.14807300 0.69980500 0.04975400 +C -1.05120400 1.40385100 0.00357900 +H -3.19454300 1.23614100 -0.09128500 +H -3.19454300 -1.23614100 -0.09128500 +H -1.05584500 -2.48923400 0.00053300 +H 1.79085000 -1.55340800 1.15032100 +H 1.73743400 -2.09065300 -0.52453900 +H 3.40566800 0.00000000 0.20707000 +H 2.57638400 0.00000000 -1.34857500 +H 1.79085000 1.55340800 1.15032100 +H 1.73743400 2.09065300 -0.52453900 +H -1.05584500 2.48923400 0.00053300 +""", +) + +entry( + index = 95, + label = "C9H10_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {9,D} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 C u0 p0 c0 {3,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.4919,0.0704165,-2.32684e-05,-1.45787e-08,9.01208e-12,13868.6,35.7293], Tmin=(200,'K'), Tmax=(1044.7,'K')), + NASAPolynomial(coeffs=[9.29617,0.0503365,-2.49135e-05,5.91909e-09,-5.47017e-13,10456.3,-22.3323], Tmin=(1044.7,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (112.389,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (448.981,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 4, 'C-H': 10} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 12.17 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 2, max scan energy: 7.30 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.20607300 1.50498900 0.03993000 +C 0.02516700 0.18882200 0.09660000 +C 1.10831400 -0.84276500 -0.08721100 +C 1.25464400 -1.78076700 1.10059200 +C 1.57247200 -1.27834800 2.36780900 +C 1.71902600 -2.13169700 3.45722500 +C 1.54532300 -3.50642200 3.29989300 +C 1.22450500 -4.01788000 2.04573100 +C 1.08060000 -3.15936300 0.95645600 +H 1.18425000 1.93725900 -0.14996000 +H -0.61607000 2.19850000 0.17641400 +H -0.97013000 -0.20509200 0.29387300 +H 0.88726400 -1.44182600 -0.97822800 +H 2.06046100 -0.33568500 -0.27935800 +H 1.69975400 -0.20882700 2.49901100 +H 1.96807300 -1.72420700 4.43098800 +H 1.65830800 -4.17157000 4.14861300 +H 1.08589800 -5.08523300 1.91253200 +H 0.83285900 -3.56637800 -0.01890900 +""", +) + +entry( + index = 96, + label = "C9H10_3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {2,S} {4,B} {6,B} +6 C u0 p0 c0 {5,B} {8,B} {16,S} +7 C u0 p0 c0 {4,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {18,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 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.27886,0.0645549,-6.14985e-06,-3.02757e-08,1.37575e-11,17310.5,32.0032], Tmin=(200,'K'), Tmax=(1053.14,'K')), + NASAPolynomial(coeffs=[8.7712,0.0527218,-2.681e-05,6.55009e-09,-6.21626e-13,13733.1,-23.9374], Tmin=(1053.14,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (141.029,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 3, 'C-H': 10} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.82 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.10051500 1.56202200 0.02761200 +C 0.02742800 0.04194600 0.01316000 +C 0.77984600 -0.59872300 -1.22869100 +C 1.77437600 -1.15781800 -0.22227800 +C 2.91993300 -1.92433600 -0.08295600 +C 3.39641900 -2.08849500 1.22532300 +C 2.74641100 -1.51140600 2.32224400 +C 1.58441700 -0.74242200 2.16749000 +C 1.12466000 -0.58798100 0.86934000 +H 0.86897000 2.03723000 -0.14894900 +H -0.79428500 1.90428100 -0.74647100 +H -0.47577100 1.91626300 0.99229100 +H -0.95324300 -0.41829900 0.17499900 +H 0.20035200 -1.33627700 -1.79078600 +H 1.18504500 0.13780100 -1.92864000 +H 3.43541800 -2.37758500 -0.92296700 +H 4.29191300 -2.67631800 1.39629100 +H 3.15453200 -1.66701700 3.31516800 +H 1.08959300 -0.30505800 3.02819800 +""", +) + +entry( + index = 97, + label = "C9H10_4", + molecule = +""" +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {9,D} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 C u0 p0 c0 {2,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.46656,0.0703926,-2.39728e-05,-1.3615e-08,8.66312e-12,11558.2,35.4656], Tmin=(200,'K'), Tmax=(1044.04,'K')), + NASAPolynomial(coeffs=[9.15557,0.0503465,-2.48405e-05,5.8836e-09,-5.42195e-13,8214.71,-21.6278], Tmin=(1044.04,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (93.2,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (448.981,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 5, 'C-H': 10} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 12], rotor symmetry: 3, max scan energy: 8.15 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 1, max scan energy: 6.74 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.03945300 1.31770500 -0.40020700 +C 0.01222200 0.02644800 -0.04971000 +C 1.28049400 -0.69184900 0.35020000 +C -1.25772300 -0.74999100 -0.02818500 +C -1.46074100 -1.78642800 0.89584200 +C -2.65742500 -2.49766000 0.92864200 +C -3.67666700 -2.20020200 0.02831500 +C -3.48524700 -1.18602700 -0.90879200 +C -2.29111700 -0.47455300 -0.93839200 +H 0.97143100 1.87066700 -0.43203600 +H -0.86138800 1.86709100 -0.64618200 +H 2.15302600 -0.05719400 0.18842100 +H 1.26752400 -0.97108300 1.40881600 +H 1.40988300 -1.61552100 -0.22216600 +H -0.68418200 -2.03325000 1.60967500 +H -2.79173800 -3.28696000 1.66015100 +H -4.60604400 -2.75800800 0.04924900 +H -4.26437200 -0.95641800 -1.62740300 +H -2.14338000 0.28981800 -1.69211800 +""", +) + +entry( + index = 98, + label = "C9H10_5", + molecule = +""" +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {5,B} {6,B} +3 C u0 p0 c0 {1,S} {4,D} {13,S} +4 C u0 p0 c0 {2,S} {3,D} {14,S} +5 C u0 p0 c0 {2,B} {7,B} {15,S} +6 C u0 p0 c0 {2,B} {9,B} {19,S} +7 C u0 p0 c0 {5,B} {8,B} {16,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.51189,0.0713146,-2.56669e-05,-1.22022e-08,8.21779e-12,11466.6,34.7578], Tmin=(200,'K'), Tmax=(1045.93,'K')), + NASAPolynomial(coeffs=[9.19101,0.0506456,-2.50841e-05,5.94834e-09,-5.47709e-13,8119.34,-22.6564], Tmin=(1045.93,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (92.4231,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (448.981,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 5, 'C-H': 10} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 7.86 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 2, max scan energy: 15.64 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.00909200 1.60099200 0.06185600 +C -0.00323700 0.10387600 -0.00548800 +C 0.53976500 -0.70294300 0.91250300 +C 0.56542100 -2.17371300 0.91343700 +C -0.14829900 -2.96051700 -0.00675100 +C -0.08131400 -4.34725300 0.03507800 +C 0.69640000 -4.98981800 0.99954300 +C 1.40407700 -4.22695100 1.92418500 +C 1.33592300 -2.83746300 1.88085100 +H 0.52409400 1.95973300 0.95607900 +H 0.50609100 2.03283400 -0.81451100 +H -1.01014900 2.00454400 0.07172500 +H -0.49190500 -0.32543100 -0.87750600 +H 1.03706600 -0.24029000 1.76386000 +H -0.76990600 -2.48464200 -0.75626700 +H -0.64261500 -4.93267300 -0.68502700 +H 0.74445600 -6.07237200 1.03044900 +H 2.00954100 -4.71289000 2.68136000 +H 1.89097900 -2.25033400 2.60553500 +""", +) + +entry( + index = 99, + label = "C9H11_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,D} {16,S} +5 C u0 p0 c0 {4,D} {6,S} {19,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,D} {20,S} +9 C u1 p0 c0 {3,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,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 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.54021,0.0786129,-2.9753e-05,-1.19586e-08,8.64584e-12,69254,37.8048], Tmin=(200,'K'), Tmax=(1032.89,'K')), + NASAPolynomial(coeffs=[8.41767,0.0570076,-2.8628e-05,6.84061e-09,-6.30225e-13,65879.2,-20.7942], Tmin=(1032.89,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (572.295,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 3, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 5.66167200 1.89660300 -0.46892200 +C 4.39491200 1.50743200 -0.36063300 +C 3.85144100 0.67915600 -1.46517100 +C 4.61227500 -0.35239800 -1.91060500 +C 5.11466400 -0.27749300 -3.26753400 +C 6.46419600 -0.26363400 -3.34054200 +C 7.16913500 0.97250200 -3.83067800 +C 6.80051600 2.14586800 -2.84410700 +C 6.90319300 1.83549400 -1.29493100 +H 3.75819900 1.91359700 0.42507300 +H 3.15749300 1.17424500 -2.14518700 +H 5.27033000 -0.83334200 -1.19129400 +H 4.53140800 0.30260600 -3.98081600 +H 7.00545400 -0.82084000 -2.57785800 +H 8.25319100 0.82953300 -3.85988900 +H 6.85039900 1.27339400 -4.83425400 +H 7.44643600 3.00006500 -3.06958000 +H 5.78024900 2.46352600 -3.06667200 +H 7.60828200 2.55486500 -0.86216200 +H 7.37725500 0.85811800 -1.14173800 +""", +) + +entry( + index = 100, + label = "C9H11_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {19,S} +6 C u0 p0 c0 {5,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u1 p0 c0 {4,B} {8,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.76778,0.077166,-3.53375e-05,-3.70377e-09,5.46398e-12,29859.4,38.4404], Tmin=(200,'K'), Tmax=(1058.13,'K')), + NASAPolynomial(coeffs=[9.25016,0.0530588,-2.60326e-05,6.10245e-09,-5.54856e-13,26545.6,-19.9781], Tmin=(1058.13,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (245.277,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (469.768,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 3, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.86 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: 5.54 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.01075100 1.59658700 -0.04123700 +C 0.00742300 0.06607500 -0.05658000 +C -1.40629000 -0.52885300 0.08561400 +C -1.41805800 -2.04086200 0.06198300 +C -1.32433700 -2.77635400 -1.10198500 +C -1.30154400 -4.14379000 -1.21555300 +C -1.37762500 -4.87650900 -0.02212300 +C -1.47288000 -4.20301100 1.19413700 +C -1.49316600 -2.80904000 1.23743600 +H 1.02518700 1.99141500 -0.14228300 +H -0.58714200 2.00223000 -0.86332400 +H -0.40524000 1.98573300 0.89345100 +H 0.45165100 -0.29876200 -0.98864800 +H 0.63808600 -0.31623800 0.75358700 +H -1.85366900 -0.18007800 1.02257100 +H -2.03623700 -0.14945100 -0.72575800 +H -1.23030600 -4.64360400 -2.17549400 +H -1.36476500 -5.96086100 -0.05137900 +H -1.53619100 -4.76706500 2.11790200 +H -1.57454700 -2.29915200 2.19349100 +""", +) + +entry( + index = 101, + label = "C9H11_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {2,S} {7,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {19,S} +10 H u0 p0 c0 {1,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 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.72986,0.0710519,-1.28901e-05,-2.67613e-08,1.30809e-11,30688.2,34.434], Tmin=(200,'K'), Tmax=(1049.46,'K')), + NASAPolynomial(coeffs=[9.52087,0.0547346,-2.75372e-05,6.66342e-09,-6.27363e-13,26863.9,-27.357], Tmin=(1049.46,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (252.04,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 2, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.61 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.04851400 1.57021700 0.08424900 +C -0.01182000 0.05058000 0.01170900 +C 0.69714600 -0.65574700 -1.20331200 +C 1.24262900 -1.73894500 -0.19233700 +C 2.62506200 -2.29834500 -0.15455000 +C 3.40959100 -2.06539300 0.94284600 +C 3.00947100 -1.21048000 2.00598000 +C 1.80971300 -0.45223700 1.90358200 +C 0.96175400 -0.72125000 0.87679000 +H 0.95633000 1.99020100 -0.01515800 +H -0.67223500 1.98430500 -0.71377500 +H -0.46262400 1.91016600 1.03823800 +H -1.02811800 -0.35475200 0.10648600 +H 0.06321000 -1.00757400 -2.02047700 +H 1.50792800 -0.03831000 -1.59478700 +H 0.50368300 -2.56015800 -0.17477400 +H 2.96863600 -2.94642600 -0.95451000 +H 4.38852400 -2.53138600 1.00204000 +H 3.67629800 -1.05861000 2.84613100 +H 1.63070600 0.37333300 2.58643800 +""", +) + +entry( + index = 102, + label = "C9H11_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {7,D} +6 C u1 p0 c0 {1,S} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {9,S} {20,S} +8 C u0 p0 c0 {6,S} {9,D} {18,S} +9 C u0 p0 c0 {7,S} {8,D} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.18251,0.0614515,9.01283e-06,-4.40607e-08,1.77108e-11,20135.6,32.523], Tmin=(200,'K'), Tmax=(1063.41,'K')), + NASAPolynomial(coeffs=[7.36855,0.0595198,-3.09079e-05,7.70137e-09,-7.43372e-13,16607.5,-17.2942], Tmin=(1063.41,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (164.511,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 2, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.07507700 1.07705300 -0.03046600 +H -0.08903600 -0.00830100 -0.02619000 +C -1.23111100 1.78698800 0.11477500 +C -1.24204200 3.20630100 0.10477500 +C -0.04799400 3.91989300 -0.16657100 +C 1.13882200 3.26306500 -0.30591500 +C 2.45209200 3.79569000 -0.83159100 +C 3.27731800 2.52422100 -1.18489400 +C 2.25631800 1.36628400 -1.21358300 +C 1.24939200 1.77205700 -0.10670900 +H -2.17315500 1.25834300 0.22268700 +H -2.17680000 3.73983400 0.22623900 +H -0.09669200 4.99463100 -0.32017200 +H 2.28645700 4.42707700 -1.71076900 +H 2.97357800 4.41995600 -0.09678000 +H 3.82135000 2.62807100 -2.12567900 +H 4.02020600 2.33360700 -0.40439900 +H 1.73753100 1.32934100 -2.17692100 +H 2.71500800 0.38959800 -1.03970600 +H 1.77965500 1.59318000 0.85368900 +""", +) + +entry( + index = 103, + label = "C9H11_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {8,S} {18,S} +8 C u1 p0 c0 {6,S} {7,S} {16,S} +9 C u0 p0 c0 {3,D} {19,S} {20,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 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.19423,0.0876203,-5.94476e-05,1.7819e-08,-1.30939e-12,26940.5,37.1661], Tmin=(200,'K'), Tmax=(1134.17,'K')), + NASAPolynomial(coeffs=[11.8276,0.0493196,-2.35413e-05,5.38235e-09,-4.78935e-13,23042.7,-35.4084], Tmin=(1134.17,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (220.896,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (473.925,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 3, 'C-H': 11} +1D rotors: +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 1, max scan energy: 20.13 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 13], rotor symmetry: 3, max scan energy: 7.13 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.02354800 1.40270100 -0.02030500 +C -0.04671500 0.07084900 0.02353800 +C -1.32808300 -0.71739800 0.09224100 +C 1.25977400 -0.74131700 0.00466600 +C 1.43987500 -1.54132300 1.27181700 +C 1.65791500 -2.88680900 1.26867200 +C 1.73210700 -3.62224400 0.05995500 +H 1.90528600 -4.69093800 0.08054900 +C 1.58437300 -2.94590600 -1.17615700 +C 1.36456100 -1.60179500 -1.23108200 +H 0.90912200 1.95526300 -0.06907500 +H -0.93770500 1.98704000 -0.00900100 +H -1.41056600 -1.40270100 -0.75750700 +H -1.35757800 -1.33563400 0.99534700 +H -2.19903100 -0.05970300 0.09362200 +H 2.06497900 0.01321800 -0.03802700 +H 1.39109500 -0.99352700 2.20729900 +H 1.78253300 -3.40891600 2.21227900 +H 1.65291600 -3.51299500 -2.09932900 +H 1.25881000 -1.09955500 -2.18718100 +""", +) + +entry( + index = 104, + label = "C9H11_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {2,S} {7,D} {15,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {3,D} {8,S} {17,S} +7 C u0 p0 c0 {4,D} {8,S} {18,S} +8 C u1 p0 c0 {6,S} {7,S} {16,S} +9 C u0 p0 c0 {5,D} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.26069,0.0668065,-1.82535e-05,-1.6411e-08,9.00947e-12,27208.7,23.269], Tmin=(200,'K'), Tmax=(1045.24,'K')), + NASAPolynomial(coeffs=[9.62803,0.0537415,-2.67068e-05,6.33069e-09,-5.79631e-13,24424.1,-22.4221], Tmin=(1045.24,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (224.832,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (473.925,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 3, 'C-H': 11} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 18.44 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 14.01 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.11483400 1.42858700 0.12534500 +C 0.04086300 0.10300900 0.05180300 +C 1.22314700 -0.83243600 -0.05139800 +C 1.32229600 -1.79208000 1.11076000 +C 1.11273700 -3.13542300 0.96780300 +C 1.19587900 -4.03573500 2.05736200 +H 1.02479600 -5.09346400 1.90034100 +C 1.50206000 -3.54618600 3.35108800 +C 1.72514800 -2.22003900 3.56788100 +C 1.66347100 -1.21159400 2.45927100 +H 1.06914900 1.94712600 0.10871400 +H -0.77434000 2.04492600 0.19761800 +H -0.93457100 -0.37976400 0.07418700 +H 1.14296200 -1.40940300 -0.98002300 +H 2.14220000 -0.23551500 -0.12212300 +H 0.87560200 -3.52790000 -0.01745000 +H 1.55861000 -4.24307500 4.18123400 +H 1.95921700 -1.85815400 4.56358900 +H 2.62574200 -0.66960700 2.38947400 +H 0.94589800 -0.41189300 2.71161100 +""", +) + +entry( + index = 105, + label = "C9H11_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.9449,0.0725295,-2.14256e-05,-1.71797e-08,9.92166e-12,15414,37.266], Tmin=(200,'K'), Tmax=(1028.13,'K')), + NASAPolynomial(coeffs=[7.36139,0.0568353,-2.84554e-05,6.78396e-09,-6.23984e-13,12416.3,-13.162], Tmin=(1028.13,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (124.964,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (473.925,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 6, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 0.60 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 13], rotor symmetry: 3, max scan energy: 0.60 kJ/mol +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.05714400 1.49776900 0.22551600 +C -0.02828700 0.00691700 0.03634300 +C -1.33036800 -0.74392200 0.01922500 +C 1.21142400 -0.68251000 -0.12235400 +C 1.26593100 -2.09324200 -0.30686400 +C 2.47188600 -2.75746400 -0.45918300 +C 3.68040200 -2.05613000 -0.43627100 +C 3.65861300 -0.67029700 -0.25718800 +C 2.45849600 0.00422400 -0.10382600 +H 0.48853300 1.80889900 1.12606200 +H 0.40734500 2.02885200 -0.61544500 +H -1.07999000 1.86524400 0.31974800 +H -2.17716300 -0.07073900 0.15969800 +H -1.48657700 -1.27591000 -0.92839200 +H -1.37835900 -1.50318700 0.81064200 +H 0.34675700 -2.66479700 -0.32980200 +H 2.47480700 -3.83341600 -0.59761400 +H 4.62172200 -2.57978300 -0.55584300 +H 4.58977600 -0.11405100 -0.23755000 +H 2.47520800 1.07798300 0.03359800 +""", +) + +entry( + index = 106, + label = "C9H11_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u1 p0 c0 {1,S} {19,S} {20,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 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.07496,0.0853148,-5.56857e-05,1.48743e-08,-4.31851e-13,22493.8,37.3434], Tmin=(200,'K'), Tmax=(1116.27,'K')), + NASAPolynomial(coeffs=[11.3122,0.0494097,-2.36516e-05,5.42592e-09,-4.84445e-13,18753.3,-32.0818], Tmin=(1116.27,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (183.97,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (469.768,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 6, 'C-H': 11} +1D rotors: +pivots: [1, 4], dihedral: [2, 1, 4, 5], rotor symmetry: 2, max scan energy: 4.30 kJ/mol +pivots: [4, 6], dihedral: [1, 4, 6, 7], rotor symmetry: 2, max scan energy: 9.83 kJ/mol +pivots: [4, 5], dihedral: [1, 4, 5, 13], rotor symmetry: 3, max scan energy: 14.21 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.04286700 1.00280900 0.00244600 +H -0.31138600 0.01720500 0.36489800 +H 0.82433600 1.48772200 0.43371000 +C -0.70965200 1.57509900 -1.20737300 +C -2.12857800 0.99758500 -1.40433700 +C -0.72739500 3.10001800 -1.20253800 +C -1.17605200 3.80935600 -0.08223100 +C -1.22188300 5.20069400 -0.08870100 +C -0.81769500 5.91057500 -1.21833500 +C -0.36763300 5.21716400 -2.33882400 +C -0.32397500 3.82406300 -2.32776300 +H -0.12187900 1.27501600 -2.09267900 +H -2.77918800 1.27327100 -0.57024300 +H -2.57853700 1.37669900 -2.32471500 +H -2.09438400 -0.09424500 -1.46329500 +H -1.48497100 3.26367300 0.80334300 +H -1.57119200 5.73216900 0.78990900 +H -0.85065400 6.99430400 -1.22319700 +H -0.04652900 5.75958600 -3.22141500 +H 0.03152400 3.29102600 -3.20436000 +""", +) + +entry( + index = 107, + label = "C9H11_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.44952,0.0708734,-2.13215e-05,-1.56822e-08,9.11422e-12,21858.6,38.8313], Tmin=(200,'K'), Tmax=(1041.69,'K')), + NASAPolynomial(coeffs=[7.81314,0.0551671,-2.73052e-05,6.45103e-09,-5.90463e-13,18851.2,-11.4064], Tmin=(1041.69,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (178.869,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (469.768,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 6, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 4], rotor symmetry: 1, max scan energy: 1.99 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 1, max scan energy: 6.77 kJ/mol +pivots: [4, 5], dihedral: [2, 4, 5, 6], rotor symmetry: 6, max scan energy: 7.11 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.15311000 1.57580600 0.06387500 +C 0.12441200 0.11172600 0.08135100 +H -0.07171100 -0.47749800 -0.80798900 +C 0.94833300 -0.50456100 1.16957000 +C 0.89420400 -2.01825000 1.19741200 +C -0.25735300 -2.67739100 1.64300200 +C -0.32529700 -4.06750700 1.65609900 +C 0.76032700 -4.82592300 1.21940700 +C 1.91059500 -4.18246500 0.77128100 +C 1.97437200 -2.78952800 0.76180700 +H 0.73857800 2.16331400 -0.21434900 +H -0.93740500 1.83217100 -0.65264400 +H -0.46117700 1.94092800 1.05139700 +H 2.00135400 -0.18698800 1.07562400 +H 0.62122000 -0.10546500 2.14088500 +H -1.10644700 -2.09249100 1.98213600 +H -1.22465600 -4.56025000 2.00923800 +H 0.70922800 -5.90890500 1.23038600 +H 2.76080800 -4.76322900 0.43049200 +H 2.87582500 -2.29498100 0.41372000 +""", +) + +entry( + index = 108, + label = "C9H11_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.81744,0.0741879,-2.28536e-05,-1.73082e-08,1.0152e-11,16558.8,36.7165], Tmin=(200,'K'), Tmax=(1044.96,'K')), + NASAPolynomial(coeffs=[9.59882,0.053669,-2.66756e-05,6.35965e-09,-5.89432e-13,12907.2,-24.9183], Tmin=(1044.96,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (134.572,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (473.925,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 3, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.29 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 18.55 kJ/mol +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.01336200 1.62328900 -0.00218300 +C -0.00512000 0.09094800 0.00975200 +C 0.67648300 -0.50685900 -1.18244300 +H 1.08832200 0.17709300 -1.91964300 +C 0.82870700 -1.89081100 -1.42676400 +C 0.33349300 -2.88800400 -0.53921600 +C 0.50177400 -4.23555500 -0.81293900 +C 1.16431500 -4.65165200 -1.97175700 +C 1.66097800 -3.69162000 -2.86162100 +C 1.49910000 -2.34380500 -2.59911000 +H 1.00557700 2.02057600 -0.01633400 +H -0.53328200 2.00602600 -0.88506700 +H -0.51616200 2.02331500 0.88158600 +H 0.47793100 -0.26251300 0.93275400 +H -1.03953500 -0.27796600 0.07291200 +H -0.18375700 -2.58850700 0.36440600 +H 0.11442700 -4.97465800 -0.11982100 +H 1.29194800 -5.70768200 -2.17925500 +H 2.17599200 -4.00604300 -3.76290800 +H 1.88687100 -1.60595200 -3.29395000 +""", +) + +entry( + index = 109, + label = "C9H11_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u1 p0 c0 {2,S} {19,S} {20,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 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.8987,0.0805921,-4.39234e-05,4.16258e-09,2.95639e-12,23075.6,39.1713], Tmin=(200,'K'), Tmax=(1076.53,'K')), + NASAPolynomial(coeffs=[10.037,0.0516786,-2.51432e-05,5.8511e-09,-5.28665e-13,19611.3,-23.4458], Tmin=(1076.53,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (188.845,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (469.768,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 6, 'C-H': 11} +1D rotors: +pivots: [1, 4], dihedral: [2, 1, 4, 5], rotor symmetry: 1, max scan energy: 0.46 kJ/mol (set as a FreeRotor) +pivots: [4, 5], dihedral: [1, 4, 5, 6], rotor symmetry: 1, max scan energy: 20.99 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 2, max scan energy: 6.19 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.11907900 1.02108600 -0.09951800 +H -0.10271700 0.05617400 0.34247700 +H 1.00870800 1.53790000 0.23864700 +C -0.66486800 1.52303600 -1.26112000 +C -2.14118800 1.06556000 -1.25331800 +C -2.91924700 1.55556800 -2.45336800 +C -3.63532000 2.75614000 -2.40375800 +C -4.32433900 3.22749800 -3.51916900 +C -4.30841000 2.50271400 -4.70874400 +C -3.60070400 1.30409800 -4.77258600 +C -2.91412400 0.83720900 -3.65437300 +H -0.62186500 2.61802100 -1.30444700 +H -0.20736900 1.18410100 -2.20696900 +H -2.16900600 -0.02903200 -1.21736300 +H -2.61599100 1.42143700 -0.33391400 +H -3.65744500 3.32443900 -1.47892000 +H -4.87721800 4.15853500 -3.45759900 +H -4.84663700 2.86604900 -5.57695000 +H -3.58760800 0.72942400 -5.69231000 +H -2.37162300 -0.10165700 -3.71139800 +""", +) + +entry( + index = 110, + label = "C9H11_12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {9,S} {19,S} +8 C u0 p0 c0 {6,D} {9,S} {20,S} +9 C u1 p0 c0 {7,S} {8,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,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 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.99117,0.0768094,-2.74677e-05,-1.39491e-08,9.26808e-12,27250,35.7031], Tmin=(200,'K'), Tmax=(1046.23,'K')), + NASAPolynomial(coeffs=[10.3312,0.0527439,-2.60061e-05,6.17408e-09,-5.71475e-13,23410.3,-30.3297], Tmin=(1046.23,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (223.382,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 2, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 7.42 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.09990800 1.53943400 -0.07568800 +C 0.03367300 0.03528900 -0.01173500 +C 1.32694900 -0.65803400 -0.24720500 +C 0.73480200 -0.68781200 1.18618400 +C 1.39332600 0.10227000 2.23949900 +C 1.39394200 -0.30921600 3.54485100 +C 0.76924500 -1.51251900 3.94077900 +H 0.77837900 -1.81922400 4.97913700 +C 0.13991300 -2.31519900 2.96257800 +C 0.11840000 -1.94332500 1.64707000 +H 0.82038800 2.04768500 0.21829600 +H -0.33288300 1.85269600 -1.09862400 +H -0.90307100 1.89536200 0.57575600 +H -0.85124400 -0.50002200 -0.34461100 +H 1.34214700 -1.59891200 -0.78563300 +H 2.21626600 -0.04961700 -0.37523000 +H 1.89371500 1.02280400 1.96297300 +H 1.89135100 0.30128100 4.29170300 +H -0.33285100 -3.24553600 3.26036300 +H -0.36502800 -2.57239700 0.90615800 +""", +) + +entry( + index = 111, + label = "C9H12_1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {4,S} {9,D} {19,S} +8 C u0 p0 c0 {6,D} {9,S} {20,S} +9 C u0 p0 c0 {7,D} {8,S} {21,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,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 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.87482,0.0745574,-1.72055e-05,-2.30834e-08,1.19656e-11,17939.9,34.9103], Tmin=(200,'K'), Tmax=(1039.67,'K')), + NASAPolynomial(coeffs=[8.6334,0.0583958,-2.88999e-05,6.86586e-09,-6.34476e-13,14443.3,-22.5021], Tmin=(1039.67,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (146.015,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 8, 'C-H': 12} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 7.59 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.03616800 1.55705700 -0.10234300 +C 0.03985600 0.04952700 -0.00575300 +C 1.33428900 -0.69213300 -0.19832800 +C 0.69493400 -0.68188600 1.17441600 +C 1.30238600 0.12899400 2.26327900 +C 0.83690700 0.04478700 3.52005200 +C -0.27125600 -0.85237200 3.84920200 +C -0.67283600 -1.78998300 2.98086000 +C 0.04671300 -1.97433600 1.66625400 +H 0.88023100 2.03563400 0.24930100 +H -0.19262700 1.86733800 -1.14034800 +H -0.86426300 1.95055400 0.49479000 +H -0.84326300 -0.46020000 -0.38270300 +H 1.32959700 -1.62564900 -0.75117400 +H 2.23614700 -0.10238200 -0.33029400 +H 2.10410400 0.81801500 2.01817600 +H 1.26334800 0.65893100 4.30607600 +H -0.75479900 -0.74976900 4.81517900 +H -1.48092700 -2.47020700 3.23007900 +H -0.63421700 -2.36406000 0.90283200 +H 0.82340600 -2.74594100 1.79945700 +""", +) + +entry( + index = 112, + label = "C9H12_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {8,S} {9,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {5,S} {6,D} {19,S} +9 C u0 p0 c0 {5,S} {7,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,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 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.45605,0.0655628,5.85668e-06,-4.28746e-08,1.76536e-11,18092.1,32.6623], Tmin=(200,'K'), Tmax=(1053.99,'K')), + NASAPolynomial(coeffs=[7.33977,0.062064,-3.16915e-05,7.77476e-09,-7.40493e-13,14578.2,-18.1089], Tmin=(1053.99,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (147.396,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 2, 'C-H': 12} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.13531900 1.66167000 -0.00228900 +C 1.66364300 1.45903400 0.14778200 +C 1.39514300 -0.01188600 0.55381800 +C -0.06557400 0.09764900 -0.03170100 +C -1.16614600 -0.44378400 0.83077400 +C -2.10710600 -1.28945300 0.41328200 +C -2.18047400 -1.81199100 -0.99330400 +C -1.08207700 -1.27742500 -1.86800200 +C -0.14771900 -0.43177300 -1.43657800 +H -0.31344000 2.09558100 0.89496400 +H -0.22802800 2.21041800 -0.87365900 +H 2.18948100 1.53779200 -0.80635100 +H 2.17996700 2.08913000 0.87402500 +H 2.02990400 -0.78893600 0.12293300 +H 1.37125500 -0.14266300 1.63870900 +H -1.17235600 -0.10463700 1.86470100 +H -2.87015600 -1.63213200 1.10711100 +H -2.15013900 -2.91195300 -0.98491800 +H -3.16002400 -1.56838700 -1.43138200 +H -1.06841500 -1.61167200 -2.90189800 +H 0.61774200 -0.08758200 -2.12872700 +""", +) + +entry( + index = 113, + label = "C9H12_3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {5,S} {9,D} {19,S} +8 C u0 p0 c0 {6,D} {9,S} {20,S} +9 C u0 p0 c0 {7,D} {8,S} {21,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,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 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.47558,0.0657056,5.85589e-06,-4.303e-08,1.77182e-11,17997.6,33.0276], Tmin=(200,'K'), Tmax=(1055.33,'K')), + NASAPolynomial(coeffs=[7.50213,0.0618827,-3.16424e-05,7.77867e-09,-7.42535e-13,14420.7,-18.7373], Tmin=(1055.33,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (146.596,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 2, 'C-H': 12} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.23581600 -0.00606300 1.18117500 +C -2.52530900 -0.25427400 0.35802900 +C -1.80531100 0.33264300 -0.88432400 +C -0.43040000 0.16222200 -0.16438300 +C 0.52200800 1.32646100 -0.18750200 +C 1.83305900 1.16397400 0.04380400 +C 2.39569100 -0.16986400 0.26240800 +C 1.67242000 -1.26224800 -0.01527600 +C 0.28756000 -1.12942000 -0.59754900 +H -1.27811500 0.93212600 1.73927600 +H -0.89417300 -0.79490100 1.85427000 +H -2.75375600 -1.31600900 0.24396500 +H -3.43049600 0.25483300 0.69317200 +H -1.92231100 -0.19335100 -1.83554500 +H -2.04961900 1.38710400 -1.03942200 +H 0.10234200 2.32106500 -0.31388900 +H 2.49492300 2.02266100 0.09282700 +H 3.41194600 -0.25480800 0.63276500 +H 2.09198100 -2.25509600 0.11135600 +H -0.32521800 -2.00161300 -0.34769900 +H 0.37679300 -1.12934200 -1.69665800 +""", +) + +entry( + index = 114, + label = "C9H12_4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {8,S} {9,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {4,S} {6,D} {19,S} +9 C u0 p0 c0 {4,S} {7,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,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 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.46572,0.0782557,-2.49956e-05,-1.6515e-08,1.00571e-11,17732.7,37.654], Tmin=(200,'K'), Tmax=(1028.23,'K')), + NASAPolynomial(coeffs=[7.73722,0.060135,-3.00283e-05,7.15027e-09,-6.57312e-13,14494.2,-17.3982], Tmin=(1028.23,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (143.962,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 2, 'C-H': 12} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 7.87 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.01681900 1.54140100 -0.23710000 +C 0.06861900 0.04032700 -0.06656300 +C 1.37345400 -0.69241100 -0.12779100 +C 0.62210800 -0.62368700 1.20443700 +C 1.18504800 0.20721600 2.29842400 +C 1.05221800 -0.10151600 3.58918700 +C 0.31918000 -1.31979000 4.08165700 +C -0.21138600 -2.16989200 2.95922300 +C -0.06781200 -1.85275300 1.67256800 +H 0.87638600 2.04960200 0.13201300 +H -0.12278500 1.79771900 -1.29602200 +H -0.87925400 1.95328400 0.29551400 +H -0.78089900 -0.49282600 -0.48525100 +H 1.42183800 -1.65329200 -0.62774600 +H 2.28119000 -0.10266400 -0.20403500 +H 1.73927000 1.09769200 2.01969800 +H 1.49497200 0.54522800 4.34140100 +H 0.98207800 -1.91921100 4.72400500 +H -0.50509900 -1.01783200 4.74601800 +H -0.73273300 -3.08276000 3.23263600 +H -0.47176300 -2.50904400 0.90542700 +""", +) + +entry( + index = 115, + label = "C10H6_1", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,T} {15,S} +10 C u0 p0 c0 {8,T} {16,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.98765,0.0877735,-8.00971e-05,3.72416e-08,-6.90846e-12,64451.3,33.1661], Tmin=(200,'K'), Tmax=(1279.7,'K')), + NASAPolynomial(coeffs=[15.725,0.0324086,-1.52014e-05,3.43401e-09,-3.03901e-13,59917.9,-56.6558], Tmin=(1279.7,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (532.976,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 3, 'C#C': 2, 'C-H': 6} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.05127600 -1.21698900 -0.00122600 +C -0.02065300 -0.01368400 0.00442400 +C -0.01406200 1.41152900 0.01180200 +C -1.23020000 2.11214800 0.02925900 +C -1.25473300 3.50042000 0.03685700 +C -0.05919800 4.21875000 0.02712500 +C 1.15479900 3.54501200 0.00982600 +C 1.20204800 2.14225400 0.00184400 +C 2.46343700 1.47893900 -0.01609800 +C 3.54024400 0.94119100 -0.03130800 +H -0.06634200 -2.27907100 -0.00567500 +H -2.15385300 1.54680300 0.03680800 +H -2.20478000 4.02176500 0.05040800 +H -0.07329800 5.30241000 0.03298400 +H 2.08772700 4.09490100 0.00211300 +H 4.48523200 0.45632300 -0.04403500 +""", +) + +entry( + index = 116, + label = "C10H6_2", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,S} +3 C u0 p0 c0 {1,S} {8,D} {9,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {2,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 C u0 p0 c0 {3,D} {15,S} {16,S} +9 C u0 p0 c0 {3,S} {10,T} +10 C u0 p0 c0 {2,S} {9,T} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.59922,0.0733015,-4.2846e-05,3.49722e-09,3.53558e-12,81668.9,32.3868], Tmin=(200,'K'), Tmax=(1068.25,'K')), + NASAPolynomial(coeffs=[12.4909,0.0385721,-1.93975e-05,4.66354e-09,-4.35001e-13,77629.9,-41.3351], Tmin=(1068.25,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (676.094,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 4, 'C#C': 1, 'C-H': 6} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.01145600 1.37704600 0.00846700 +C -0.02052600 0.04343600 0.00142600 +C -1.16968400 -0.88119700 0.00115600 +C -0.82082800 -2.06068100 -0.00635400 +C 0.63005700 -2.26414500 -0.01331300 +C 1.47497700 -3.35724100 -0.02244100 +C 2.85813800 -3.12417600 -0.02686000 +C 3.37067200 -1.83058500 -0.02220400 +C 2.51782700 -0.71581000 -0.01292100 +C 1.15201700 -0.92398800 -0.00844700 +H 0.95344000 1.91328800 0.00754100 +H -0.89844600 1.96246500 0.01531200 +H 1.08178500 -4.36634900 -0.02611400 +H 3.53814300 -3.96835300 -0.03402500 +H 4.44394700 -1.67972500 -0.02577500 +H 2.93272600 0.28649500 -0.00935800 +""", +) + +entry( + index = 117, + label = "C10H6_3", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {5,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {1,S} {8,D} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {3,B} {6,B} {13,S} +8 C u0 p0 c0 {5,D} {10,S} {16,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {8,S} {9,T} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.15829,0.0637006,-1.94016e-05,-1.70845e-08,9.72174e-12,60172,30.0284], Tmin=(200,'K'), Tmax=(1064.58,'K')), + NASAPolynomial(coeffs=[11.2642,0.0410384,-2.13058e-05,5.29669e-09,-5.1002e-13,56166.3,-37.0716], Tmin=(1064.58,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (497.483,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 4, 'C#C': 1, 'C-H': 6} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 3.61127500 -0.76046900 -0.13282200 +C 2.39196000 -0.57762600 -0.09618500 +C 1.38840600 -1.56281300 -0.10556100 +C -0.01369400 -1.42725200 -0.06556400 +C -0.81459300 -2.54747500 -0.08473900 +C -0.24467200 -3.83674800 -0.14438100 +C 1.12152300 -4.00073500 -0.18430600 +C 1.99576500 -2.88432200 -0.16685300 +C 3.41950400 -3.04269200 -0.20742900 +C 4.30642900 -1.97598000 -0.19217100 +H -0.44431800 -0.43443200 -0.01994900 +H -1.89293900 -2.44028600 -0.05403800 +H -0.89190100 -4.70621300 -0.15882300 +H 1.54603400 -4.99795200 -0.22985900 +H 3.81552300 -4.05250500 -0.25209000 +H 5.37993700 -2.10578900 -0.22291100 +""", +) + +entry( + index = 118, + label = "C10H6_4", + molecule = +""" +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {8,D} +3 C u0 p0 c0 {1,D} {2,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {10,S} {14,S} +8 C u0 p0 c0 {2,D} {15,S} {16,S} +9 C u0 p0 c0 {3,S} {10,T} +10 C u0 p0 c0 {7,S} {9,T} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.5378,0.0708411,-3.55839e-05,-3.62895e-09,5.8456e-12,72452.9,31.7126], Tmin=(200,'K'), Tmax=(1063.81,'K')), + NASAPolynomial(coeffs=[12.5163,0.0387922,-1.97162e-05,4.80269e-09,-4.54242e-13,68286.1,-42.49], Tmin=(1063.81,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (599.455,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 5, 'C-H': 6} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -2.18476700 6.83509100 -6.06570000 +C -1.94296200 5.78561700 -5.26819300 +C -2.92695400 4.93346700 -4.57915400 +C -2.29229100 3.97647100 -3.86642700 +C -0.83685900 4.11786900 -4.02643300 +C 0.22717500 3.37850900 -3.49610900 +C 1.57293600 3.70501200 -3.79500600 +C 1.63406200 4.79725900 -4.63575400 +C 0.70869500 5.47609700 -5.12457500 +C -0.62976500 5.23727400 -4.89372100 +H -3.19631800 7.16049700 -6.28001700 +H -1.37401800 7.39140200 -6.52183300 +H -3.99608300 5.07736200 -4.65182800 +H -2.76732100 3.21360100 -3.26374100 +H 0.03064100 2.53555100 -2.84183900 +H 2.40498800 3.14293200 -3.39286300 +""", +) + +entry( + index = 119, + label = "C10H6_5", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {10,D} {15,S} +8 C u0 p0 c0 {2,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {10,D} +10 C u0 p0 c0 {7,D} {9,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.17516,0.0640174,-2.00612e-05,-1.65511e-08,9.57062e-12,61783.9,29.3457], Tmin=(200,'K'), Tmax=(1064.25,'K')), + NASAPolynomial(coeffs=[11.2889,0.0410322,-2.12957e-05,5.28938e-09,-5.08715e-13,57779.6,-37.9108], Tmin=(1064.25,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (510.879,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 5, 'C-H': 6} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 1.37973200 -0.16371500 0.01547100 +C 2.42375600 0.52779400 -0.03015800 +C 3.71488000 0.09908700 0.00415200 +C 3.78014400 -1.33655500 0.10574100 +C 5.03537900 -2.00134200 0.15598400 +C 5.11287200 -3.36834400 0.25225900 +C 3.93474400 -4.14856000 0.30359600 +C 2.70209700 -3.54644600 0.25784800 +C 2.57546700 -2.13447100 0.15826600 +C 1.27457100 -1.51708800 0.11076000 +H 4.61524200 0.69977600 -0.03574700 +H 5.93991500 -1.40377200 0.11646800 +H 6.08096300 -3.85495200 0.28902300 +H 4.00829200 -5.22755900 0.37908900 +H 1.79883300 -4.14592000 0.29719800 +H 0.37028500 -2.11190300 0.15022200 +""", +) + +entry( + index = 120, + label = "C10H7_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {6,B} +2 C u0 p0 c0 {1,B} {4,S} {5,B} +3 C u0 p0 c0 {1,S} {7,S} {10,D} +4 C u0 p0 c0 {2,S} {7,D} {12,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {1,B} {9,B} {16,S} +7 C u0 p0 c0 {3,S} {4,D} {11,S} +8 C u0 p0 c0 {5,B} {9,B} {14,S} +9 C u0 p0 c0 {6,B} {8,B} {15,S} +10 C u1 p0 c0 {3,D} {17,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.61663,0.0697217,-2.43488e-05,-1.54284e-08,9.62793e-12,56562.1,32.7418], Tmin=(200,'K'), Tmax=(1064.53,'K')), + NASAPolynomial(coeffs=[12.3185,0.0426967,-2.19695e-05,5.43921e-09,-5.23286e-13,52159.6,-42.1015], Tmin=(1064.53,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (467.229,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 6, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.01374700 1.07023700 0.00917900 +H -0.32778800 0.04644000 0.00314100 +C 1.15053000 1.73909700 0.00148900 +C 1.31079500 3.20858800 0.01404200 +C 2.62404100 3.52165400 0.00053800 +C 3.42396600 2.29349700 -0.02189400 +C 4.79944100 2.08687300 -0.04163600 +C 5.28239300 0.77554400 -0.06100000 +C 4.40543100 -0.30974900 -0.06057200 +C 3.02118300 -0.10819500 -0.04080200 +C 2.53930500 1.19088900 -0.02162800 +H 0.47616300 3.89396200 0.03139600 +H 3.03838100 4.52129400 0.00522900 +H 5.48717600 2.92573300 -0.04210400 +H 6.35204100 0.59873600 -0.07649500 +H 4.80010300 -1.31927400 -0.07567100 +H 2.34548000 -0.95663500 -0.04062200 +""", +) + +entry( + index = 121, + label = "C10H7_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {3,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 C u1 p0 c0 {8,B} {9,B} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.1335,0.0617254,-7.51641e-06,-2.8416e-08,1.30968e-11,46057,30.6558], Tmin=(200,'K'), Tmax=(1070.89,'K')), + NASAPolynomial(coeffs=[10.4771,0.0460192,-2.42629e-05,6.12996e-09,-5.98984e-13,41984.1,-33.5598], Tmin=(1070.89,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (380.086,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 6, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.01124400 1.35742200 0.00893800 +C 1.15915700 2.14928700 0.00226800 +C 2.37105500 1.48890000 -0.01249000 +C 2.43353400 0.06925400 -0.02047300 +C 3.67168700 -0.62543900 -0.03578600 +C 3.71208400 -1.99828100 -0.04336100 +C 2.51205100 -2.74634000 -0.03592800 +C 1.29524000 -2.10839200 -0.02112600 +C 1.21910100 -0.69213800 -0.01301000 +C -0.02940400 0.00421700 0.00234300 +H 1.10938300 3.23207000 0.00828800 +H 3.29800300 2.05428000 -0.01830400 +H 4.59176100 -0.05021200 -0.04152400 +H 4.66534400 -2.51436800 -0.05512400 +H 2.55625500 -3.82969800 -0.04196100 +H 0.37408500 -2.68154600 -0.01538300 +H -0.95866100 -0.55642500 0.00822200 +""", +) + +entry( + index = 122, + label = "C10H7_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {8,B} {12,S} +4 C u0 p0 c0 {1,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {5,B} {6,B} {15,S} +8 C u0 p0 c0 {3,B} {9,B} {11,S} +9 C u0 p0 c0 {8,B} {10,B} {17,S} +10 C u1 p0 c0 {2,B} {9,B} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.11402,0.0614094,-6.90409e-06,-2.88586e-08,1.32068e-11,46205.6,30.6384], Tmin=(200,'K'), Tmax=(1071.4,'K')), + NASAPolynomial(coeffs=[10.4115,0.0461197,-2.43348e-05,6.15325e-09,-6.01708e-13,42143.8,-33.1906], Tmin=(1071.4,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (381.33,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 5, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.04537300 1.38926500 0.00884300 +C 1.16617900 2.14949900 0.00220500 +C 2.41232500 1.45839400 -0.01341400 +C 2.44651200 0.08486900 -0.02114400 +C 1.25351700 -0.68732500 -0.01385500 +C 1.25629100 -2.10618700 -0.02157900 +C 0.07956400 -2.81519300 -0.01411400 +C -1.16497500 -2.14245000 0.00148500 +C -1.21440400 -0.77001300 0.00937300 +C -0.01687700 -0.00892600 0.00195900 +H 1.13647200 3.23346800 0.00826900 +H 3.33460500 2.02946200 -0.01922700 +H 3.39906900 -0.43401200 -0.03315800 +H 2.20929300 -2.62529300 -0.03361500 +H 0.10044100 -3.89913500 -0.02016300 +H -2.08367300 -2.71790400 0.00726200 +H -2.16330300 -0.24681900 0.02137300 +""", +) + +entry( + index = 123, + label = "C10H7_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,B} {5,S} {6,B} +2 C u0 p0 c0 {3,S} {4,S} {9,D} +3 C u0 p0 c0 {1,B} {2,S} {10,B} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 C u0 p0 c0 {1,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {10,B} {15,S} +9 C u0 p0 c0 {2,D} {16,S} {17,S} +10 C u1 p0 c0 {3,B} {8,B} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.51151,0.0681686,-2.13919e-05,-1.75631e-08,1.01793e-11,56877.7,32.4576], Tmin=(200,'K'), Tmax=(1063.94,'K')), + NASAPolynomial(coeffs=[11.8285,0.0434568,-2.24205e-05,5.55696e-09,-5.34593e-13,52599.2,-39.4938], Tmin=(1063.94,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (469.903,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 6, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -2.56042000 -1.35118700 0.01318200 +C -1.66942200 -0.35018100 0.02732000 +C -1.95327800 1.09321300 0.05688400 +C -0.79558700 1.79014200 0.06266000 +C 0.33934500 0.85994300 0.03684000 +C 1.71485500 1.06824900 0.03146100 +C 2.57522300 -0.03431400 0.00492700 +C 2.07009300 -1.34348600 -0.01675900 +C 0.69897100 -1.49384600 -0.01009700 +C -0.19511400 -0.46024400 0.01547700 +H -2.24365900 -2.38714700 -0.00958700 +H -3.62649900 -1.15501400 0.02400800 +H -2.95286200 1.50537800 0.07152200 +H -0.69810300 2.86785200 0.08278000 +H 2.12074900 2.07371400 0.04797400 +H 3.64923300 0.11879000 0.00078500 +H 2.74207600 -2.19396300 -0.03747700 +""", +) + +entry( + index = 124, + label = "C10H7_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u1 p0 c0 {7,D} {16,S} +10 C u0 p0 c0 {8,T} {17,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.41717,0.0923508,-8.23444e-05,3.71916e-08,-6.69456e-12,73478.7,36.4989], Tmin=(200,'K'), Tmax=(1316.22,'K')), + NASAPolynomial(coeffs=[16.7135,0.034213,-1.60895e-05,3.63374e-09,-3.20698e-13,68442.7,-61.0522], Tmin=(1316.22,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (607.774,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (403.252,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 4, 'C#C': 1, 'C-H': 7} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 22.89 kJ/mol +* Invalidated! pivots: [9, 10], dihedral: [4, 9, 10, 11], invalidation reason: scan job crashed + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.03947800 0.95317100 0.00980200 +H -0.15676700 -0.10789100 0.00640900 +C 1.09073000 1.74240400 0.00245200 +C 1.08774700 3.21487600 0.01052300 +C -0.11484100 3.93621100 0.02772900 +C -0.12596300 5.32266900 0.03540000 +C 1.07725100 6.03199200 0.02601800 +C 2.28027500 5.34330400 0.00903000 +C 2.30598600 3.93714600 0.00102000 +C 3.57025000 3.27278100 -0.01665300 +C 4.64979700 2.73808700 -0.03164300 +H 2.08124600 1.27730800 -0.01110900 +H -1.04780200 3.38421200 0.03509800 +H -1.07078600 5.85416600 0.04875200 +H 1.07447900 7.11576500 0.03193300 +H 3.22090600 5.88018800 0.00155700 +H 5.60211300 2.26748100 -0.04481900 +""", +) + +entry( + index = 125, + label = "C10H7_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {1,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 C u0 p0 c0 {2,S} {10,D} {15,S} +9 C u0 p0 c0 {3,D} {16,S} {17,S} +10 C u1 p0 c0 {3,S} {8,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.49741,0.0681618,-2.17523e-05,-1.70857e-08,1.00158e-11,59901.3,32.4996], Tmin=(200,'K'), Tmax=(1062.65,'K')), + NASAPolynomial(coeffs=[11.6932,0.0435801,-2.24421e-05,5.54859e-09,-5.32384e-13,55682.4,-38.5993], Tmin=(1062.65,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (495.055,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 5, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02270000 1.36010000 0.00840000 +C 0.01480000 0.02220000 0.00120000 +C -1.10960000 -0.91200000 0.00080000 +C -0.74380000 -2.19820000 -0.00730000 +C 0.73810000 -2.21580000 -0.01330000 +C 1.63720000 -3.27440000 -0.02230000 +C 3.00750000 -2.98930000 -0.02630000 +C 3.46520000 -1.67280000 -0.02130000 +C 2.56130000 -0.60350000 -0.01220000 +C 1.20330000 -0.87770000 -0.00830000 +H 0.88440000 1.95280000 0.00780000 +H -0.96570000 1.89260000 0.01500000 +H -1.37450000 -3.07610000 -0.00940000 +H 1.28940000 -4.30160000 -0.02620000 +H 3.72250000 -3.80450000 -0.03320000 +H 4.53080000 -1.47410000 -0.02450000 +H 2.92700000 0.41780000 -0.00840000 +""", +) + +entry( + index = 126, + label = "C10H8_1", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {8,B} {13,S} +4 C u0 p0 c0 {1,B} {9,B} {14,S} +5 C u0 p0 c0 {2,B} {10,B} {17,S} +6 C u0 p0 c0 {2,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {11,S} +8 C u0 p0 c0 {3,B} {7,B} {12,S} +9 C u0 p0 c0 {4,B} {10,B} {15,S} +10 C u0 p0 c0 {5,B} {9,B} {16,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.10393,0.060595,6.77387e-07,-3.58884e-08,1.52442e-11,15319.3,28.5066], Tmin=(200,'K'), Tmax=(1072.68,'K')), + NASAPolynomial(coeffs=[9.39511,0.0508704,-2.68728e-05,6.80792e-09,-6.66952e-13,11373.9,-30.773], Tmin=(1072.68,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (124.511,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 5, 'C-H': 8} + +External symmetry: 4, optical isomers: 1 + +Geometry: +C -0.04529700 1.38344400 0.01063500 +C 1.15749900 2.12839700 0.00272300 +C 2.37081500 1.48488700 -0.01269000 +C 2.44343700 0.06736100 -0.02101300 +C 3.68006100 -0.62942000 -0.03697200 +C 3.71535100 -2.00240000 -0.04467800 +C 2.51255500 -2.74735400 -0.03676500 +C 1.29923800 -2.10384400 -0.02135200 +C 1.22661600 -0.68631700 -0.01302900 +C -0.01000800 0.01046400 0.00293000 +H -0.99680200 1.90311900 0.02287900 +H 1.11626900 3.21182700 0.00887300 +H 3.29426500 2.05483600 -0.01881600 +H 4.60178500 -0.05664400 -0.04307800 +H 4.66685500 -2.52207600 -0.05692100 +H 2.55378500 -3.83078400 -0.04291600 +H 0.37578800 -2.67379300 -0.01522600 +H -0.93173200 -0.56231300 0.00903600 +""", +) + +entry( + index = 127, + label = "C10H8_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {8,S} {13,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,D} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {3,S} {7,D} {12,S} +9 C u0 p0 c0 {4,D} {5,S} {15,S} +10 C u0 p0 c0 {6,D} {7,S} {18,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.35924,0.0646884,-7.63215e-06,-2.97429e-08,1.36904e-11,32740,30.4161], Tmin=(200,'K'), Tmax=(1066.86,'K')), + NASAPolynomial(coeffs=[10.363,0.0491049,-2.5606e-05,6.41196e-09,-6.22216e-13,28624.4,-34.4618], Tmin=(1066.86,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (269.245,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 6, 'C-H': 8} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.03997800 1.39077200 0.01075400 +C 1.01399700 2.30523100 0.00558900 +C 2.38667700 2.05403500 -0.00944600 +C 3.05330100 0.83486500 -0.02288200 +C 4.44524400 0.65198000 -0.03754400 +C 4.71387700 -0.72462500 -0.04736300 +C 3.51123100 -1.44636100 -0.03944000 +C 2.44367500 -0.53471000 -0.02435500 +C 1.09184600 -0.85583000 -0.01300300 +C -0.01373400 -0.00425500 0.00253300 +H -1.03284300 1.83259200 0.02303900 +H 0.72711700 3.35216500 0.01434000 +H 3.02715400 2.93349800 -0.01083600 +H 5.17801200 1.44671900 -0.04050100 +H 5.70272100 -1.16473200 -0.05925900 +H 3.41113900 -2.52272900 -0.04408500 +H 0.86709000 -1.92030100 -0.01670300 +H -0.98342300 -0.49221400 0.00927000 +""", +) + +entry( + index = 128, + label = "C10H8_3", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u1 p0 c0 {1,S} {15,S} {16,S} +8 C u1 p0 c0 {10,S} {17,S} {18,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {8,S} {9,T} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.48534,0.0905321,-7.93611e-05,3.6381e-08,-6.78067e-12,65837,38.6568], Tmin=(200,'K'), Tmax=(1247.6,'K')), + NASAPolynomial(coeffs=[13.9392,0.0410799,-1.99058e-05,4.61129e-09,-4.14672e-13,61988.2,-39.1704], Tmin=(1247.6,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (544.986,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (424.038,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C:C': 6, 'C-C': 3, 'C#C': 1, 'C-H': 8} +1D rotors: +pivots: [1, 7], dihedral: [2, 1, 7, 15], rotor symmetry: 1, max scan energy: 1.52 kJ/mol +pivots: [2, 9], dihedral: [1, 2, 9, 10], rotor symmetry: 1, max scan energy: 1.52 kJ/mol +* Invalidated! pivots: [8, 10], dihedral: [17, 8, 10, 9], invalidation reason: scan job crashed +* Invalidated! pivots: [9, 10], dihedral: [2, 9, 10, 8], invalidation reason: scan job crashed + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.06210800 1.09468000 0.00872000 +H -0.04079700 0.01151900 0.00497400 +H 0.88435600 1.62190300 0.00455200 +C -1.24337700 1.77229500 0.01836800 +C -2.31092300 2.38183500 0.02709000 +C -3.55059200 3.06716200 0.03694600 +C -4.74545100 2.34563700 0.04147000 +C -5.98701200 2.99276900 0.05117500 +C -6.03984600 4.38367800 0.05648500 +C -4.86354800 5.12635600 0.05214600 +C -3.59105800 4.51040500 0.04237700 +C -2.41241700 5.28369300 0.03811900 +H -1.43691100 4.81884400 0.03061600 +H -2.46820800 6.36473600 0.04228800 +H -4.69849000 1.26328500 0.03733500 +H -6.89884600 2.40756000 0.05452800 +H -6.99717500 4.89235400 0.06402600 +H -4.91080900 6.20997800 0.05626500 +""", +) + +entry( + index = 129, + label = "C10H8_4", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {7,B} {16,S} +4 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.23269,0.0832217,-5.31582e-05,9.82013e-09,1.91866e-12,43608.1,36.766], Tmin=(200,'K'), Tmax=(1074.44,'K')), + NASAPolynomial(coeffs=[13.2617,0.0429087,-2.11287e-05,4.99343e-09,-4.59385e-13,39275.9,-43.7637], Tmin=(1074.44,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (359.348,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (428.195,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 4, 'C#C': 1, 'C-H': 8} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 2, max scan energy: 20.12 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.11131500 -1.29398400 -0.00557600 +C 0.06823500 -0.08884100 0.00292800 +C -0.02638600 1.32465500 0.01393900 +C 1.04179200 2.14637300 0.00041500 +C 1.03160000 3.60961200 0.01028000 +C -0.14660900 4.37774400 0.02832400 +C -0.09205400 5.76460600 0.03723500 +C 1.13847200 6.42424400 0.02828200 +C 2.31511100 5.68028500 0.01011700 +C 2.26041700 4.29036600 0.00106400 +H 0.15963800 -2.35496700 -0.01346500 +H -1.03413900 1.73004500 0.03489200 +H 2.02696300 1.68863000 -0.01955400 +H -1.11359800 3.88864500 0.03497500 +H -1.01268200 6.33728600 0.05103200 +H 1.17625400 7.50753400 0.03519300 +H 3.27638900 6.18163100 0.00282200 +H 3.18076100 3.71583700 -0.01321300 +""", +) + +entry( + index = 130, + label = "C10H8_5", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {9,D} {16,S} +8 C u0 p0 c0 {10,D} {17,S} {18,S} +9 C u0 p0 c0 {7,D} {10,D} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.12484,0.0828651,-5.35545e-05,1.13723e-08,1.16776e-12,47139.7,36.3841], Tmin=(200,'K'), Tmax=(1082.06,'K')), + NASAPolynomial(coeffs=[12.5426,0.0442684,-2.17079e-05,5.09491e-09,-4.64782e-13,43050.8,-39.7608], Tmin=(1082.06,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (388.793,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C=C': 6, 'C-H': 8} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.21340100 1.39958800 0.00376400 +C 0.11786500 0.08548500 -0.00030000 +C 0.03004300 -1.17284800 -0.00425800 +C -0.04426300 -2.49626100 -0.00882800 +C -1.26928100 -3.29650500 -0.00288000 +C -2.54767400 -2.71186400 0.00920900 +C -3.68669500 -3.50416600 0.01443700 +C -3.57855900 -4.89666500 0.00771400 +C -2.31817900 -5.48969100 -0.00427900 +C -1.17497600 -4.69739600 -0.00951500 +H 1.17906800 1.89495900 -0.00198300 +H -0.66902200 2.03124400 0.01284300 +H 0.88928500 -3.05698700 -0.01824500 +H -2.63377100 -1.63128900 0.01435400 +H -4.66565800 -3.03795300 0.02376900 +H -4.47089300 -5.51219800 0.01181500 +H -2.22535300 -6.56991600 -0.00953000 +H -0.19463700 -5.16252800 -0.01889900 +""", +) + +entry( + index = 131, + label = "C10H8_6", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,D} +2 C u0 p0 c0 {1,S} {4,S} {10,D} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 C u0 p0 c0 {9,D} {15,S} {16,S} +8 C u0 p0 c0 {10,D} {17,S} {18,S} +9 C u0 p0 c0 {1,D} {7,D} +10 C u0 p0 c0 {2,D} {8,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.43946,0.0910985,-7.48499e-05,3.14404e-08,-5.30923e-12,62856.9,36.6327], Tmin=(200,'K'), Tmax=(1384.74,'K')), + NASAPolynomial(coeffs=[15.8483,0.0382734,-1.76293e-05,3.89297e-09,-3.35972e-13,57792,-57.5485], Tmin=(1384.74,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (519.391,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 4, 'C-H': 8} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.01706600 1.38809900 0.17069200 +C -0.00046000 0.09216600 0.08845700 +C 0.01663900 -1.22934200 0.01659800 +C 0.03693400 -2.02900100 1.24313400 +C 0.05559400 -3.37583800 1.21159800 +C 0.05628800 -4.09467300 -0.04855900 +C 0.03801500 -3.43615200 -1.22389300 +C 0.01659900 -1.97345700 -1.28778200 +C -0.00165400 -1.36250400 -2.46178100 +C -0.01933700 -0.77280700 -3.61869500 +H 0.90114600 1.97215300 0.19679200 +H -0.94996900 1.94753500 0.21102700 +H 0.03650200 -1.49024600 2.18298800 +H 0.07046800 -3.93924200 2.13762500 +H 0.07171600 -5.17851800 -0.03488400 +H 0.03835900 -3.97088400 -2.16603900 +H -0.95268100 -0.52307200 -4.12008300 +H 0.89839700 -0.49660700 -4.13480500 +""", +) + +entry( + index = 132, + label = "C10H8_7", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {8,D} {9,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {2,D} {16,S} {17,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.23998,0.0831397,-5.33613e-05,9.91688e-09,1.95057e-12,44095.2,38.442], Tmin=(200,'K'), Tmax=(1071.08,'K')), + NASAPolynomial(coeffs=[13.4644,0.0420957,-2.05356e-05,4.83099e-09,-4.44151e-13,39721.3,-43.1148], Tmin=(1071.08,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (363.391,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (428.195,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 4, 'C#C': 1, 'C-H': 8} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 1, max scan energy: 10.16 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.12094500 -1.40693800 -0.36926900 +C -2.34579000 -0.51309700 -0.14575700 +C -1.41175100 0.54043400 0.12003600 +C -1.86633300 1.76519500 0.44041400 +C 0.04002500 0.20836100 0.04321400 +C 0.49143800 -1.08645000 0.33080700 +C 1.84875600 -1.39144400 0.29434200 +C 2.77972200 -0.41219600 -0.04350500 +C 2.34121100 0.87495600 -0.35025400 +C 0.98540800 1.18148400 -0.31076900 +H -3.81180900 -2.18811700 -0.57182300 +H -2.92735800 1.97447900 0.47535000 +H -1.18778400 2.57163500 0.68795000 +H -0.22842500 -1.85343600 0.59030100 +H 2.17862300 -2.39744700 0.52844300 +H 3.83652900 -0.65137700 -0.07822400 +H 3.05594400 1.63955500 -0.63355700 +H 0.65463900 2.17710200 -0.58189900 +""", +) + +entry( + index = 133, + label = "C10H8_8", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,D} {6,S} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 C u0 p0 c0 {1,D} {3,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {12,S} +7 C u0 p0 c0 {2,S} {9,D} {15,S} +8 C u0 p0 c0 {6,D} {9,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {14,S} +10 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.72798,0.0710059,-2.12907e-05,-1.902e-08,1.07948e-11,37158.5,31.9164], Tmin=(200,'K'), Tmax=(1060.65,'K')), + NASAPolynomial(coeffs=[11.705,0.0465604,-2.3791e-05,5.85269e-09,-5.59911e-13,32834.5,-40.6316], Tmin=(1060.65,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (305.835,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 5, 'C-H': 8} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.01601700 1.33294300 0.00683400 +C 0.00204400 -0.01208300 -0.00029900 +C -1.16971900 -0.89662200 0.00142700 +C -0.71272800 -2.18276100 -0.00755900 +C -1.39233000 -3.44981600 -0.01032100 +C -0.66129500 -4.59345300 -0.01987600 +C 0.78960400 -4.57375700 -0.02746400 +C 1.48930600 -3.41064100 -0.02540300 +C 0.77562700 -2.16254500 -0.01540700 +C 1.19742000 -0.86442800 -0.01107600 +H 0.90151700 1.91103800 0.00493700 +H -0.94862900 1.88632800 0.01477200 +H -2.19663000 -0.56020500 0.00864000 +H -2.47659600 -3.47912100 -0.00477000 +H -1.15958100 -5.55666500 -0.02206800 +H 1.31384400 -5.52306300 -0.03496000 +H 2.57397600 -3.41043100 -0.03111700 +H 2.21476500 -0.50003900 -0.01460100 +""", +) + +entry( + index = 134, + label = "C10H8_9", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,S} {7,B} +2 C u0 p0 c0 {1,B} {5,S} {6,B} +3 C u0 p0 c0 {1,S} {4,S} {10,D} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 C u0 p0 c0 {2,B} {8,B} {13,S} +7 C u0 p0 c0 {1,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {14,S} +9 C u0 p0 c0 {7,B} {8,B} {15,S} +10 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.5238,0.0674645,-1.36535e-05,-2.50543e-08,1.24421e-11,26393.8,31.8337], Tmin=(200,'K'), Tmax=(1063.62,'K')), + NASAPolynomial(coeffs=[10.9892,0.0478538,-2.47055e-05,6.13507e-09,-5.91526e-13,22179.4,-36.6043], Tmin=(1063.62,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (216.413,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 5, 'C-H': 8} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02288200 1.34220800 0.00844700 +C 0.00891700 0.00249800 0.00125400 +C -1.15230800 -0.90275900 0.00129700 +C -0.72983800 -2.18571800 -0.00710900 +C 0.73789700 -2.21631600 -0.01323700 +C 1.63950000 -3.27461500 -0.02229800 +C 3.00818700 -2.98936100 -0.02631200 +C 3.46344500 -1.67057700 -0.02136000 +C 2.55841100 -0.60351000 -0.01223800 +C 1.19966200 -0.87949800 -0.00819900 +H 0.88433900 1.93540600 0.00785500 +H -0.96271300 1.88246800 0.01518700 +H -2.17832400 -0.56101300 0.00726200 +H -1.35952100 -3.06595400 -0.00910300 +H 1.29234000 -4.30230000 -0.02619800 +H 3.72557400 -3.80248300 -0.03333800 +H 4.52893400 -1.47073000 -0.02459200 +H 2.92327100 0.41826600 -0.00841700 +""", +) + +entry( + index = 135, + label = "C10H8_10", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {8,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {4,D} {8,S} {11,S} +8 C u0 p0 c0 {3,D} {7,S} {12,S} +9 C u0 p0 c0 {5,D} {10,S} {16,S} +10 C u0 p0 c0 {6,D} {9,S} {17,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.79234,0.0713007,-2.0692e-05,-2.0157e-08,1.12195e-11,43283.3,32.5873], Tmin=(200,'K'), Tmax=(1065,'K')), + NASAPolynomial(coeffs=[12.2692,0.0459258,-2.35981e-05,5.85373e-09,-5.65085e-13,38732.2,-43.4423], Tmin=(1065,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (356.71,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 6, 'C-H': 8} + +External symmetry: 4, optical isomers: 1 + +Geometry: +C -0.01674500 1.33346300 0.00948800 +C 1.36837000 1.84528100 0.00107100 +C 2.22301600 0.79877000 -0.01235000 +C 1.42432500 -0.43640300 -0.01305700 +C 0.01435700 -0.01731200 0.00103900 +C 1.89606300 -1.71339800 -0.02438600 +C 3.30604100 -2.13254700 -0.03848200 +C 3.33710700 -3.48329000 -0.04691700 +C 1.95197400 -3.99511700 -0.03855400 +C 1.09733500 -2.94861000 -0.02517300 +H -0.90143100 1.95565700 0.02061600 +H 1.63587800 2.89329900 0.00514200 +H 3.30141800 0.83791200 -0.02109900 +H -0.83055300 -0.68873800 0.00395200 +H 4.15100300 -1.46118700 -0.04132900 +H 4.22174300 -4.10556100 -0.05799100 +H 1.68455900 -5.04315100 -0.04267400 +H 0.01893700 -2.98775700 -0.01651400 +""", +) + +entry( + index = 136, + label = "C10H8_11", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {9,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {8,D} {10,S} {16,S} +8 C u0 p0 c0 {7,D} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {7,S} {9,T} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.02875,0.0815305,-5.13339e-05,9.89807e-09,1.53007e-12,42928.1,37.1573], Tmin=(200,'K'), Tmax=(1080.23,'K')), + NASAPolynomial(coeffs=[12.1215,0.0447536,-2.19562e-05,5.1538e-09,-4.69977e-13,38959.6,-36.4201], Tmin=(1080.23,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (353.824,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 4, 'C#C': 1, 'C-H': 8} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.11585800 1.37164100 0.01127800 +C 0.02820400 0.03983900 0.00063500 +C 1.27094800 -0.64135500 -0.01430100 +C 2.31386100 -1.25712200 -0.02707500 +C 3.54560400 -1.96933400 -0.04185800 +C 4.77215800 -1.27989500 -0.04599500 +C 5.97236600 -1.97967100 -0.06025200 +C 5.97414300 -3.37406000 -0.07067400 +C 4.76453500 -4.06781600 -0.06674700 +C 3.55957800 -3.37624900 -0.05251300 +H 0.74040300 2.03553800 0.00900900 +H -1.10018000 1.82328500 0.02251700 +H -0.85849600 -0.59030000 0.00338400 +H 4.76773100 -0.19668300 -0.03791100 +H 6.91017500 -1.43563500 -0.06329500 +H 6.91246200 -3.91676000 -0.08182000 +H 4.76046200 -5.15195900 -0.07478200 +H 2.61850300 -3.91278300 -0.04939100 +""", +) + +entry( + index = 137, + label = "C10H8_12", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.57062,0.0900569,-6.93325e-05,2.3852e-08,-2.33051e-12,43674.1,37.8577], Tmin=(200,'K'), Tmax=(1104.61,'K')), + NASAPolynomial(coeffs=[15.0272,0.0396578,-1.89892e-05,4.38968e-09,-3.97526e-13,38973.3,-52.4727], Tmin=(1104.61,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (359.779,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (428.195,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 4, 'C#C': 1, 'C-H': 8} +1D rotors: +pivots: [1, 7], dihedral: [2, 1, 7, 8], rotor symmetry: 1, max scan energy: 17.76 kJ/mol +* Invalidated! pivots: [2, 9], dihedral: [1, 2, 9, 10], invalidation reason: scan job crashed + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.14045900 -0.58610900 -0.05054100 +C -0.07284100 0.83034900 -0.01783500 +C 1.06584600 -1.30168000 -0.03764600 +C 1.17708400 1.47058800 0.04264600 +C 2.35236300 0.73502900 0.06693000 +C 2.29414300 -0.65869000 0.02439900 +C -1.44486000 -1.26412900 -0.10953200 +C -1.68707900 -2.54507200 0.18032400 +C -1.25318700 1.63488100 -0.03481000 +C -2.23185300 2.33710200 -0.04875000 +H 1.20565800 2.55297900 0.07071300 +H 3.30861700 1.24318800 0.11088600 +H 3.20785800 -1.24216800 0.02955500 +H 1.03662800 -2.38303100 -0.09713300 +H -2.27896400 -0.63405100 -0.40203400 +H -0.91521800 -3.22778300 0.51831700 +H -2.68812600 -2.95120100 0.09933500 +H -3.09542700 2.95564100 -0.05794100 +""", +) + +entry( + index = 138, + label = "C10H9_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,B} {8,B} +5 C u0 p0 c0 {3,S} {4,B} {7,B} +6 C u1 p0 c0 {1,S} {2,S} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {4,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 H u0 p0 c0 {1,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 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.60352,0.0669944,-4.16846e-06,-3.47549e-08,1.53861e-11,47288.9,33.3237], Tmin=(200,'K'), Tmax=(1071.37,'K')), + NASAPolynomial(coeffs=[10.5865,0.0526211,-2.76412e-05,6.97941e-09,-6.82734e-13,42889.8,-34.6667], Tmin=(1071.37,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (390.056,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 3, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.10298000 0.99120800 0.06374100 +H -0.23557600 -0.00167500 -0.20514000 +C 0.64047900 1.55460000 1.30432600 +C 1.38135900 0.61502900 2.26694600 +C 2.52204400 0.06300900 1.42856200 +C 3.47333700 -0.88262700 1.79320900 +C 4.48560500 -1.22049000 0.89169900 +C 4.54213300 -0.61705600 -0.36441600 +C 3.58316100 0.32491900 -0.74011100 +C 2.57429200 0.66154400 0.15831000 +C 1.43898900 1.61797200 -0.02070700 +H 0.20202400 2.46478000 1.70343000 +H 1.76604400 1.16580200 3.13287400 +H 0.73007300 -0.17600000 2.65316200 +H 3.44031600 -1.34792800 2.77318500 +H 5.23470500 -1.95239800 1.17249000 +H 5.33441100 -0.88373200 -1.05512000 +H 3.62369900 0.78674900 -1.72084700 +H 1.58731700 2.55028300 -0.55817200 +""", +) + +entry( + index = 139, + label = "C10H9_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {15,S} +5 C u0 p0 c0 {1,S} {10,D} {16,S} +6 C u1 p0 c0 {3,S} {8,S} {13,S} +7 C u0 p0 c0 {2,S} {8,D} {14,S} +8 C u0 p0 c0 {6,S} {7,D} {17,S} +9 C u0 p0 c0 {4,D} {10,S} {18,S} +10 C u0 p0 c0 {5,D} {9,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.07737,0.0737393,-1.66976e-05,-2.6112e-08,1.32842e-11,51783.1,34.6904], Tmin=(200,'K'), Tmax=(1071.1,'K')), + NASAPolynomial(coeffs=[12.9204,0.0488234,-2.53482e-05,6.37448e-09,-6.24114e-13,46786.8,-47.021], Tmin=(1071.1,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (427.192,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 3, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.01298500 1.08024100 0.04688700 +H 0.08014400 0.00238100 -0.00130200 +C -1.15685500 1.83585800 0.03972500 +C -0.85393500 3.19504500 0.06994300 +C 0.60910200 3.36791300 0.07653500 +C 1.17652600 1.98380200 0.06153600 +C 1.38423100 2.89054100 -1.21262200 +C 0.76627500 2.65303200 -2.53292500 +C 1.65282900 3.02752800 -3.48376900 +C 2.87104500 3.51862400 -2.84026500 +C 2.71836100 3.44025200 -1.49584100 +H -2.15734500 1.42678400 -0.02232500 +H -1.56328500 4.01026800 0.04093500 +H 1.07778800 4.19665700 0.59130300 +H 2.09565300 1.71322900 0.56489600 +H -0.22299400 2.25008500 -2.68422100 +H 1.49741400 2.97704100 -4.55341500 +H 3.74527300 3.88265600 -3.36367900 +H 3.43557900 3.72475300 -0.73779600 +""", +) + +entry( + index = 140, + label = "C10H9_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {10,D} +5 C u0 p0 c0 {1,S} {3,D} {15,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {4,S} {9,D} {19,S} +8 C u0 p0 c0 {6,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {18,S} +10 C u1 p0 c0 {2,S} {4,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.6777,0.0697664,-1.25733e-05,-2.70102e-08,1.31386e-11,54176,34.1935], Tmin=(200,'K'), Tmax=(1056.99,'K')), + NASAPolynomial(coeffs=[10.1769,0.0523794,-2.68889e-05,6.61074e-09,-6.29936e-13,50135.2,-30.9151], Tmin=(1056.99,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (447.337,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.03483200 1.30702800 0.06230700 +C 1.24603900 2.15364000 0.03786200 +C 2.38968400 1.38880900 0.75365300 +C 2.43038700 -0.06585100 0.36582900 +C 1.29853400 -0.75139300 0.07004300 +C 1.27230200 -2.18229000 -0.17039200 +C 0.10805800 -2.84749100 -0.34501300 +C -1.16499700 -2.15555900 -0.31106900 +C -1.22623700 -0.81727400 -0.13012800 +C -0.01526900 -0.03023100 0.02390900 +H 1.51594200 2.35522800 -1.01114900 +H 1.09166800 3.12432000 0.51693400 +H 3.34412000 1.88259800 0.55057400 +H 2.22908400 1.45701400 1.84189700 +H 3.37833200 -0.59144300 0.42195100 +H 2.21948100 -2.71241200 -0.17615500 +H 0.11375800 -3.92023800 -0.50308900 +H -2.07520100 -2.72975600 -0.44224700 +H -2.17500800 -0.29372900 -0.12159900 +""", +) + +entry( + index = 141, + label = "C10H9_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u1 p0 c0 {1,S} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.51732,0.0918381,-7.21119e-05,2.78684e-08,-4.03292e-12,56769.3,42.4758], Tmin=(200,'K'), Tmax=(1169.99,'K')), + NASAPolynomial(coeffs=[14.4154,0.0426081,-2.00986e-05,4.55728e-09,-4.03656e-13,52214.3,-44.4061], Tmin=(1169.99,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (468.739,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (448.981,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 3, 'C#C': 1, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [3, 7], dihedral: [2, 3, 7, 8], rotor symmetry: 1, max scan energy: 6.49 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 2.23 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.30904400 -1.24789300 -0.07055500 +C 0.13923500 -0.05863100 -0.06104300 +C -0.04701400 1.39563900 -0.04226100 +C 1.26366500 2.12362300 0.08996500 +H 2.16460700 1.70743600 -0.34060900 +H 1.26318000 3.15497300 0.41927300 +C -0.80744400 1.91248300 -1.27803700 +C -0.48331900 1.46906300 -2.56333000 +C -1.14362400 1.98534400 -3.67409500 +C -2.13411400 2.95402900 -3.51603000 +C -2.46197900 3.40033500 -2.23851700 +C -1.80103500 2.88178500 -1.12658000 +H 0.44995800 -2.30074800 -0.07507100 +H -0.66711700 1.63821700 0.83044200 +H 0.27760400 0.70719300 -2.68956200 +H -0.88738700 1.62821100 -4.66545300 +H -2.64917100 3.35369500 -4.38221200 +H -3.23602500 4.14791300 -2.10469300 +H -2.06447100 3.23012300 -0.13275100 +""", +) + +entry( + index = 142, + label = "C10H9_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {13,S} +5 C u0 p0 c0 {1,S} {3,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u1 p0 c0 {9,S} {10,S} {15,S} +9 C u0 p0 c0 {6,D} {8,S} {16,S} +10 C u0 p0 c0 {7,D} {8,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.81423,0.0711122,-1.39042e-05,-2.67792e-08,1.32121e-11,37786.8,32.9917], Tmin=(200,'K'), Tmax=(1061.86,'K')), + NASAPolynomial(coeffs=[11.085,0.0512397,-2.64004e-05,6.53657e-09,-6.28229e-13,33428.3,-37.6377], Tmin=(1061.86,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (310.983,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 9} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.01206400 1.03997700 0.00926800 +H 0.00270500 -0.04559600 0.00362300 +C -1.29379900 1.62472900 0.02929500 +C -1.65083600 2.95543900 0.04077600 +C -0.80047000 4.11121400 0.03515600 +C -1.24170400 5.39979200 0.04733500 +C -0.08412000 6.35180600 0.03649000 +C 1.09888300 5.43174100 0.01627900 +C 0.69282200 4.13163500 0.01533100 +C 1.57417500 2.99944200 -0.00184900 +C 1.25335900 1.65960900 -0.00435600 +H -2.11997900 0.91896200 0.03670600 +H -2.71502100 3.17400200 0.05607700 +H -2.27920000 5.70700400 0.06257000 +H -0.10469500 7.02425900 -0.83510500 +H -0.08147800 7.01588500 0.91472400 +H 2.12765500 5.76715000 0.00429800 +H 2.63207200 3.24684300 -0.01448500 +H 2.09830500 0.97652800 -0.01892200 +""", +) + +entry( + index = 143, + label = "C10H9_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {6,B} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,B} {5,S} {7,B} +5 C u0 p0 c0 {3,D} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {4,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 C u1 p0 c0 {3,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.91176,0.0728808,-1.80301e-05,-2.34199e-08,1.22843e-11,28306.3,34.1052], Tmin=(200,'K'), Tmax=(1059.98,'K')), + NASAPolynomial(coeffs=[11.4602,0.0503882,-2.57794e-05,6.34694e-09,-6.07411e-13,23900.3,-38.5974], Tmin=(1059.98,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (232.122,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.01142300 1.05525900 0.00531900 +H 0.00945800 -0.02793300 0.00294200 +H 0.94180600 1.57057700 -0.00010100 +C -1.18862400 1.74865000 0.01473100 +C -1.35368100 3.15322800 0.01878200 +C -2.74206600 3.49303400 0.02892800 +C -3.38570200 4.74238900 0.03594200 +C -4.77533300 4.78166400 0.04554700 +C -5.52716900 3.60140100 0.04820700 +C -4.89307800 2.35178300 0.04123800 +C -3.51128000 2.29915100 0.03165200 +C -2.57810400 1.11193100 0.02280100 +H -0.53839500 3.86557400 0.01480100 +H -2.80755600 5.65995800 0.03391400 +H -5.28560400 5.73856100 0.05105800 +H -6.60987600 3.65508400 0.05570500 +H -5.48475200 1.44197000 0.04337500 +H -2.72988400 0.47819700 -0.85761400 +H -2.71795700 0.47444400 0.90248200 +""", +) + +entry( + index = 144, + label = "C10H9_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.67371,0.0937313,-7.29322e-05,2.7396e-08,-3.73124e-12,48340.3,39.7306], Tmin=(200,'K'), Tmax=(1162.19,'K')), + NASAPolynomial(coeffs=[14.7312,0.0436174,-2.08876e-05,4.78985e-09,-4.27577e-13,43633.6,-49.6986], Tmin=(1162.19,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (398.57,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 5, 'C-H': 9} +1D rotors: +pivots: [8, 9], dihedral: [3, 8, 9, 10], rotor symmetry: 1, max scan energy: 19.91 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +* Invalidated! pivots: [9, 10], dihedral: [8, 9, 10, 18], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.53091500 1.02061600 0.10134800 +C 0.48230800 0.21517500 0.00738700 +C 1.57655700 -0.59835300 -0.05784300 +C 2.88377300 -0.00358900 -0.11311900 +C 4.01506500 -0.78126500 -0.17231400 +C 3.91011700 -2.18376800 -0.18698900 +C 2.65795000 -2.78524000 -0.13868800 +C 1.47478100 -2.04480100 -0.06786700 +C 0.15709500 -2.67842500 -0.01633300 +C -0.11111100 -3.96697400 0.23078000 +H -0.91720300 1.35572700 1.06563500 +H -1.05296100 1.40284500 -0.77725400 +H 2.95401000 1.07718900 -0.10519700 +H 4.99057300 -0.30984100 -0.21419000 +H 4.80227900 -2.79580900 -0.24652100 +H 2.59472400 -3.86658300 -0.17510300 +H -0.68220300 -2.01001800 -0.18593900 +H -1.13245900 -4.32780700 0.23372900 +H 0.65945000 -4.69888000 0.44588800 +""", +) + +entry( + index = 145, + label = "C10H9_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.50377,0.0885307,-6.00534e-05,1.53205e-08,2.02933e-13,50082.8,39.3902], Tmin=(200,'K'), Tmax=(1087.78,'K')), + NASAPolynomial(coeffs=[13.3951,0.0455479,-2.21293e-05,5.16093e-09,-4.68936e-13,45708,-42.8605], Tmin=(1087.78,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (413.082,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 3, 'C#C': 1, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [3, 4], dihedral: [2, 3, 4, 6], rotor symmetry: 1, max scan energy: 13.86 kJ/mol +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.03394700 -1.29148000 -0.00503200 +C 0.00849100 -0.09093600 0.00275700 +C -0.01317000 1.36993800 0.01197600 +C 1.35743700 1.99259100 -0.00103900 +H 2.20833900 1.32208700 -0.01555400 +C 1.59323000 3.38444400 0.00485100 +C 0.54534800 4.34784200 0.02331800 +C 0.82385000 5.70483600 0.02865200 +C 2.14481200 6.16216600 0.01598200 +C 3.19383900 5.23517500 -0.00232700 +C 2.92911300 3.87840000 -0.00784600 +H 0.05230300 -2.35348700 -0.01178300 +H -0.59834500 1.72023700 -0.85162400 +H -0.57674400 1.70960400 0.89399500 +H -0.48713900 4.01886400 0.03337800 +H 0.00719800 6.41845100 0.04279100 +H 2.35471500 7.22530800 0.02028300 +H 4.22114500 5.58253000 -0.01227600 +H 3.74681100 3.16553100 -0.02201100 +""", +) + +entry( + index = 146, + label = "C10H9_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {10,D} {17,S} +8 C u0 p0 c0 {9,D} {10,S} {16,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 C u1 p0 c0 {7,D} {8,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.35351,0.0841632,-4.74975e-05,3.44028e-09,3.97002e-12,51836.7,39.9921], Tmin=(200,'K'), Tmax=(1068.04,'K')), + NASAPolynomial(coeffs=[12.4292,0.0481197,-2.40106e-05,5.71677e-09,-5.2732e-13,47577,-37.4576], Tmin=(1068.04,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (427.683,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 5, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 2, max scan energy: 24.48 kJ/mol +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: scan job crashed + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.00548800 1.40352900 0.00809500 +C -0.06468900 0.06450700 0.00597400 +C 1.04621700 -0.82409400 -0.01129500 +C 1.27931500 -2.12932800 -0.02297200 +C 2.58095600 -2.80240400 -0.03804300 +C 3.79060500 -2.08599700 -0.04077200 +C 5.00819500 -2.75155400 -0.05497600 +C 5.05012400 -4.14749000 -0.06689100 +C 3.85992700 -4.87044800 -0.06439700 +C 2.63823300 -4.20431000 -0.05012400 +H 0.95914200 1.91819900 -0.00392400 +H -0.89062600 2.01130000 0.02197900 +H -1.05025600 -0.41221200 0.01899100 +H 0.40702600 -2.79480500 -0.02168700 +H 3.76048400 -1.00219800 -0.03161500 +H 5.93146400 -2.18263700 -0.05686300 +H 6.00302900 -4.66424700 -0.07802900 +H 3.88207900 -5.95451200 -0.07354400 +H 1.71387600 -4.77290000 -0.04823500 +""", +) + +entry( + index = 147, + label = "C10H9_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 C u0 p0 c0 {1,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {10,D} {15,S} +7 C u0 p0 c0 {4,D} {9,S} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u1 p0 c0 {7,S} {8,S} {14,S} +10 C u0 p0 c0 {6,D} {18,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.72139,0.0898572,-5.86073e-05,1.18624e-08,1.69387e-12,63383.4,38.8468], Tmin=(200,'K'), Tmax=(1073.96,'K')), + NASAPolynomial(coeffs=[14.1932,0.0452982,-2.21267e-05,5.20446e-09,-4.77906e-13,58686.9,-48.914], Tmin=(1073.96,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (523.519,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.00214100 1.32225800 0.00816400 +C 0.00984800 -0.01501200 -0.00015700 +C 1.21743800 -0.79311700 -0.01590200 +C 1.85909900 -1.91517200 -0.02878700 +C 2.76211800 -0.66300900 -0.02949300 +C 3.44125900 -0.26300800 -1.27776400 +C 4.63794800 0.40127800 -1.26048000 +C 5.27472100 0.73941500 -0.04435900 +H 6.22213400 1.26375100 -0.05000700 +C 4.66100000 0.38585500 1.17921000 +C 3.46471600 -0.27863400 1.21068200 +H 0.92025800 1.89157400 0.00329600 +H -0.93286700 1.87634700 0.02000200 +H -0.92480600 -0.57232000 0.00490300 +H 1.88276500 -2.99330200 -0.03571300 +H 2.96121500 -0.51997100 -2.21612400 +H 5.10933700 0.67358600 -2.19965400 +H 5.15006700 0.64633000 2.11268600 +H 3.00239100 -0.54743900 2.15460700 +""", +) + +entry( + index = 148, + label = "C10H9_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 C u1 p0 c0 {2,S} {5,S} {15,S} +7 C u0 p0 c0 {4,B} {10,B} {19,S} +8 C u0 p0 c0 {5,B} {9,B} {16,S} +9 C u0 p0 c0 {8,B} {10,B} {17,S} +10 C u0 p0 c0 {7,B} {9,B} {18,S} +11 H u0 p0 c0 {1,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 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.65307,0.0675025,-4.91525e-06,-3.43962e-08,1.53258e-11,36049.2,33.1886], Tmin=(200,'K'), Tmax=(1073.41,'K')), + NASAPolynomial(coeffs=[10.9983,0.051939,-2.72982e-05,6.91428e-09,-6.79179e-13,31513.8,-37.2178], Tmin=(1073.41,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (296.573,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 3, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.02391800 1.07332500 -0.03731000 +H 0.07643000 -0.00720400 -0.04670000 +C -1.16052600 1.84113700 0.02468700 +C -2.51514700 1.44957500 0.09226000 +C -3.50088400 2.42668300 0.10726500 +C -3.16872300 3.78767000 0.06749300 +C -1.82711000 4.19416900 0.02243800 +C -0.83173700 3.23517100 0.00621400 +C 0.65044100 3.38914000 -0.01761100 +C 1.39968500 2.85133300 1.18693700 +C 1.20275600 1.96656400 -0.04460900 +H -2.78013300 0.39808900 0.11591100 +H -4.54477500 2.13497900 0.14614900 +H -3.95625300 4.53251600 0.07466600 +H -1.57886800 5.25025500 0.00154400 +H 1.10790900 4.18894800 -0.58776900 +H 2.39864800 3.23691300 1.35679400 +H 0.83658800 2.61537200 2.08216100 +H 2.08729000 1.70725600 -0.61472900 +""", +) + +entry( + index = 149, + label = "C10H9_12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {3,S} {5,B} {8,B} +7 C u0 p0 c0 {5,B} {10,B} {18,S} +8 C u0 p0 c0 {6,B} {9,B} {19,S} +9 C u0 p0 c0 {8,B} {10,B} {16,S} +10 C u0 p0 c0 {7,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.49081,0.0654815,-1.62649e-06,-3.63684e-08,1.57517e-11,47423.6,33.014], Tmin=(200,'K'), Tmax=(1070.9,'K')), + NASAPolynomial(coeffs=[10.0189,0.0534346,-2.80955e-05,7.09152e-09,-6.92905e-13,43184,-31.5867], Tmin=(1070.9,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (391.234,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 3, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.01855100 1.38452200 0.01078700 +C 1.18606000 2.08776900 -0.00698800 +C 2.40400900 1.40661600 -0.03580900 +C 2.40072900 0.01438200 -0.04862300 +C 1.18677400 -0.69398600 -0.01499500 +C -0.02388600 -0.01258600 0.00985000 +C 1.43440100 -2.19985000 0.03221200 +C 2.93726900 -2.29435300 -0.07700000 +C 3.66889500 -1.90005600 -1.28535000 +C 3.54951300 -0.93531700 -0.06671200 +H -0.95772300 1.92618200 0.03137800 +H 1.17564100 3.17210100 -0.00087800 +H 3.33897200 1.95658000 -0.05295000 +H -0.96409900 -0.55383800 0.03788800 +H 1.07509100 -2.61722800 0.98127300 +H 0.92452900 -2.74267200 -0.77019000 +H 4.67302100 -2.28482300 -1.43812100 +H 3.12483600 -1.68034000 -2.20212800 +H 4.47882900 -0.68530600 0.43355800 +""", +) + +entry( + index = 150, + label = "C10H9_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {13,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 C u1 p0 c0 {4,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.97911,0.0740959,-2.06831e-05,-2.12787e-08,1.16868e-11,31228.1,34.2178], Tmin=(200,'K'), Tmax=(1059.02,'K')), + NASAPolynomial(coeffs=[11.6632,0.0500397,-2.55216e-05,6.26287e-09,-5.97558e-13,26798.1,-39.6541], Tmin=(1059.02,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (256.39,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.01130000 1.05480000 0.00680000 +H 0.06810000 -0.02610000 0.00540000 +H 0.94530000 1.60290000 0.00040000 +C -1.20160000 1.71970000 0.01630000 +C -1.40090000 3.10490000 0.01890000 +C -2.86140000 3.45270000 0.02980000 +C -3.52670000 2.09420000 0.03330000 +C -4.87610000 1.76650000 0.04260000 +C -5.24410000 0.41940000 0.04390000 +C -4.27030000 -0.58160000 0.03600000 +C -2.91500000 -0.25460000 0.02680000 +C -2.54620000 1.08910000 0.02540000 +H -0.60730000 3.84070000 0.01380000 +H -3.13830000 4.05080000 0.90940000 +H -3.15100000 4.05240000 -0.84460000 +H -5.63650000 2.54070000 0.04870000 +H -6.29380000 0.14780000 0.05100000 +H -4.57220000 -1.62310000 0.03720000 +H -2.16570000 -1.03860000 0.02080000 +""", +) + +entry( + index = 151, + label = "C10H9_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {6,S} {7,B} +5 C u0 p0 c0 {2,D} {6,S} {15,S} +6 C u1 p0 c0 {4,S} {5,S} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {3,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.70684,0.0708059,-1.68767e-05,-2.29565e-08,1.19263e-11,25666.1,34.4892], Tmin=(200,'K'), Tmax=(1054.76,'K')), + NASAPolynomial(coeffs=[10.4328,0.0509777,-2.59511e-05,6.33711e-09,-6.00632e-13,21647.3,-31.6357], Tmin=(1054.76,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (210.296,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 9} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 2.94 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02803100 1.49212700 0.02882700 +C -0.01813700 0.00178400 0.00074000 +C -0.04750400 -0.82572200 -1.13540800 +C -0.02635800 -2.16558800 -0.74399500 +H -0.04090200 -3.02431300 -1.40166100 +C 0.01862100 -2.21656500 0.70577400 +C 0.05320000 -3.27041300 1.60817300 +C 0.09320200 -2.98554600 2.98172200 +C 0.09829300 -1.66906700 3.43720100 +C 0.06353000 -0.59665500 2.53235400 +C 0.02390000 -0.86779700 1.17166200 +H 0.86157400 1.88547100 0.53509800 +H -0.05763800 1.91108700 -0.97851700 +H -0.89550400 1.87288900 0.58117800 +H -0.08127500 -0.46936700 -2.15624000 +H 0.04963100 -4.29944600 1.26404600 +H 0.12038300 -3.80017300 3.69661700 +H 0.12936500 -1.47008500 4.50246500 +H 0.06767000 0.42407000 2.90056600 +""", +) + +entry( + index = 152, + label = "C10H9_15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {8,S} {10,D} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {2,S} {9,D} {11,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 C u1 p0 c0 {2,D} {19,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.70687,0.0899796,-6.05725e-05,1.38953e-08,1.02454e-12,53599.2,40.0255], Tmin=(200,'K'), Tmax=(1078.85,'K')), + NASAPolynomial(coeffs=[14.3941,0.0443021,-2.17109e-05,5.11133e-09,-4.69211e-13,48877.7,-48.5559], Tmin=(1078.85,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (442.184,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (448.981,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 5, 'C-H': 9} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 4, max scan energy: 21.78 kJ/mol +pivots: [3, 6], dihedral: [1, 3, 6, 7], rotor symmetry: 1, max scan energy: 32.47 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.03969400 1.06898700 -0.00073100 +H -0.23279800 0.02380400 -0.02192100 +C 1.16063600 1.77266000 0.00926500 +C 1.13684400 3.24419800 0.04590000 +C 2.20182800 4.04582400 -0.04460800 +C 2.47063700 1.03457900 -0.01376500 +C 3.34080600 1.09295800 1.08283800 +C 4.53853000 0.38421300 1.07124600 +C 4.88598200 -0.38995900 -0.03529000 +C 4.02780800 -0.45219700 -1.13018200 +C 2.82688500 0.25434700 -1.11903700 +H 0.14602400 3.67941700 0.14004700 +H 2.08818500 5.12305000 -0.01936600 +H 3.20805000 3.65798900 -0.15025200 +H 3.07099000 1.68986800 1.94651000 +H 5.20028500 0.43338800 1.92895300 +H 5.81981700 -0.94071400 -0.04249200 +H 4.29207500 -1.05004300 -1.99538800 +H 2.16071100 0.21125000 -1.97311600 +""", +) + +entry( + index = 153, + label = "C10H9_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,D} {8,S} {18,S} +6 C u1 p0 c0 {3,S} {10,S} {17,S} +7 C u0 p0 c0 {3,D} {9,S} {14,S} +8 C u0 p0 c0 {4,D} {5,S} {19,S} +9 C u0 p0 c0 {7,S} {10,D} {15,S} +10 C u0 p0 c0 {6,S} {9,D} {16,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.07247,0.0748804,-2.10515e-05,-2.16973e-08,1.19251e-11,40258.9,35.8984], Tmin=(200,'K'), Tmax=(1062.73,'K')), + NASAPolynomial(coeffs=[12.3265,0.0492656,-2.52392e-05,6.237e-09,-5.99718e-13,35584.5,-42.0379], Tmin=(1062.73,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (331.414,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.01501100 1.07177500 0.00850600 +H 0.01544600 -0.00787600 0.00094400 +C -1.12712600 1.85390900 0.02486700 +C -0.71003800 3.25975800 0.03061700 +C 0.65363100 3.31122100 0.01678200 +C 1.15234300 1.94993400 0.00196400 +C 2.49307000 1.55644500 -0.01473600 +C 3.00283700 0.25559500 -0.02884900 +C 4.43410500 0.28965700 -0.04404900 +C 4.86669700 1.58059000 -0.03993600 +C 3.68197800 2.50312600 -0.02087400 +H -2.15347000 1.51298200 0.03286800 +H -1.38456100 4.10532600 0.04341200 +H 1.26608800 4.20124700 0.01662000 +H 2.40695700 -0.64663700 -0.02842900 +H 5.06772700 -0.58787100 -0.05680800 +H 5.89518500 1.91433500 -0.04866500 +H 3.66518500 3.16661300 -0.89387900 +H 3.68394800 3.15427900 0.86154400 +""", +) + +entry( + index = 154, + label = "C10H9_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {10,S} +2 C u0 p0 c0 {1,B} {4,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {16,S} +4 C u0 p0 c0 {2,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {3,B} {5,B} {15,S} +7 C u0 p0 c0 {8,S} {9,D} {11,S} +8 C u0 p0 c0 {7,S} {10,D} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 C u1 p0 c0 {1,S} {8,D} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.86746,0.0901843,-5.66132e-05,8.27007e-09,3.15501e-12,48806.6,41.0257], Tmin=(200,'K'), Tmax=(1069.61,'K')), + NASAPolynomial(coeffs=[15.1851,0.0440046,-2.17662e-05,5.19572e-09,-4.84354e-13,43724.6,-52.9863], Tmin=(1069.61,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (402.204,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 5, 'C-H': 9} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 28.03 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: scan job crashed + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.61199400 1.08810900 0.03366700 +C 0.22813600 0.10029300 0.35438400 +C 1.21665400 -0.46080800 -0.57157000 +C 2.05546200 -1.42588600 -0.29381100 +C 2.99392000 -2.41476400 -0.15531000 +C 4.31860100 -2.12145000 0.30528100 +C 5.25193300 -3.12892900 0.45068500 +C 4.92552600 -4.45874600 0.15451300 +C 3.63558600 -4.76944900 -0.29505600 +C 2.68249400 -3.78194300 -0.44962300 +H -0.60762400 1.53863000 -0.95391600 +H -1.32860500 1.47612100 0.74719200 +H 0.20270200 -0.33303200 1.35016600 +H 1.23224100 -0.01648700 -1.57302300 +H 4.57333800 -1.09418200 0.53567400 +H 6.24968200 -2.88407300 0.79829100 +H 5.66526300 -5.24143000 0.27296900 +H 3.37905300 -5.79756500 -0.52628800 +H 1.68573300 -4.02511900 -0.79691600 +""", +) + +entry( + index = 155, + label = "C10H9_18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {4,B} {6,S} {7,B} +4 C u0 p0 c0 {3,B} {5,S} {8,B} +5 C u1 p0 c0 {2,S} {4,S} {19,S} +6 C u0 p0 c0 {2,D} {3,S} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {4,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.71497,0.0706531,-1.61366e-05,-2.37752e-08,1.2194e-11,26783.4,36.4408], Tmin=(200,'K'), Tmax=(1056.33,'K')), + NASAPolynomial(coeffs=[10.5869,0.0507994,-2.59004e-05,6.34168e-09,-6.03011e-13,22693.2,-30.6417], Tmin=(1056.33,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (219.574,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 9} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 1, max scan energy: 0.05 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.01485300 1.50646700 0.01166300 +C -0.00408200 0.00448100 0.00612700 +C 0.03289700 -0.81606000 -1.13799900 +H 0.04590100 -0.46769200 -2.16325000 +C 0.04790000 -2.20410300 -0.72426400 +C 0.08015400 -3.39639900 -1.43144400 +C 0.08387500 -4.60880400 -0.71922400 +C 0.05481200 -4.61615300 0.67092000 +C 0.02084200 -3.41114500 1.39703600 +C 0.01752600 -2.21210100 0.70406600 +C -0.01558600 -0.82459700 1.13338400 +H 0.95741800 1.91570100 -0.28325800 +H -0.75806900 1.90397800 -0.68568700 +H -0.24798700 1.89555500 1.00512400 +H 0.10231400 -3.40138100 -2.51628800 +H 0.10956100 -5.54724700 -1.26139200 +H 0.05821600 -5.56032500 1.20370000 +H -0.00196200 -3.43014800 2.48171900 +H -0.04697700 -0.48771700 2.16185800 +""", +) + +entry( + index = 156, + label = "C10H9_19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u1 p0 c0 {1,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,D} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {9,D} {14,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {7,D} {15,S} +10 C u0 p0 c0 {6,D} {8,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.71431,0.0690415,-8.7663e-06,-3.11074e-08,1.44192e-11,37237.5,33.3083], Tmin=(200,'K'), Tmax=(1066.66,'K')), + NASAPolynomial(coeffs=[10.8663,0.0519543,-2.70525e-05,6.76861e-09,-6.56652e-13,32841.9,-36.222], Tmin=(1066.66,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (306.445,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02692400 1.06149600 0.03705600 +H 0.02127500 -0.02253500 0.03260800 +C -1.21211000 1.70912300 0.01756300 +C -1.27463400 3.14466900 0.04232300 +C -0.13204900 3.88991100 0.24844900 +C 1.13143500 3.28232200 0.36798700 +C 2.27548100 3.96703300 0.81751000 +C 3.43254900 3.29557400 1.15465400 +C 3.47510600 1.85933600 1.12449900 +C 2.44806000 1.14076900 0.62124000 +C 1.27214900 1.82217100 -0.02981600 +H -2.13917100 1.14539000 0.01183800 +H -2.23957500 3.63453500 -0.01368000 +H -0.20651600 4.96398800 0.39149700 +H 2.21268300 5.04141400 0.96383300 +H 4.28891300 3.84371200 1.52933600 +H 4.33927800 1.35298400 1.54168600 +H 2.47299900 0.05600200 0.61086800 +H 1.52886100 1.85129600 -1.12114100 +""", +) + +entry( + index = 157, + label = "C10H9_20", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {4,S} {10,D} {19,S} +10 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.47897,0.0663475,-5.30744e-06,-3.268e-08,1.46633e-11,43290.1,33.3502], Tmin=(200,'K'), Tmax=(1060.78,'K')), + NASAPolynomial(coeffs=[9.50974,0.0535622,-2.77424e-05,6.88124e-09,-6.6094e-13,39346.7,-27.9105], Tmin=(1060.78,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (356.905,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.01180000 1.45660000 0.05820000 +C 1.10860000 2.19170000 0.07200000 +C 2.41730000 1.50260000 -0.00830000 +C 3.61220000 2.15620000 0.30540000 +C 4.82650000 1.47450000 0.26550000 +C 4.85380000 0.12890000 -0.08770000 +C 3.66470000 -0.52830000 -0.40930000 +C 2.44430000 0.14020000 -0.37880000 +C 1.15560000 -0.53090000 -0.81410000 +C -0.08710000 -0.01750000 -0.04150000 +H 1.09530000 3.27160000 0.18990000 +H 3.58600000 3.20290000 0.59060000 +H 5.74600000 1.99270000 0.51400000 +H 5.79420000 -0.40980000 -0.11540000 +H 3.69000000 -1.57580000 -0.69330000 +H 1.00190000 -0.31740000 -1.88000000 +H 1.23400000 -1.61710000 -0.71560000 +H -0.12630000 -0.44690000 0.96890000 +H -0.99870000 -0.33640000 -0.55520000 +""", +) + +entry( + index = 158, + label = "C10H9_21", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u1 p0 c0 {1,S} {7,S} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 C u0 p0 c0 {2,B} {8,B} {15,S} +6 C u0 p0 c0 {2,B} {10,B} {19,S} +7 C u0 p0 c0 {3,S} {4,D} {14,S} +8 C u0 p0 c0 {5,B} {9,B} {16,S} +9 C u0 p0 c0 {8,B} {10,B} {17,S} +10 C u0 p0 c0 {6,B} {9,B} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.10675,0.0768938,-2.86107e-05,-1.43116e-08,9.63962e-12,48734.5,36.9546], Tmin=(200,'K'), Tmax=(1057.28,'K')), + NASAPolynomial(coeffs=[12.208,0.0483324,-2.44028e-05,5.93235e-09,-5.6137e-13,44277,-39.6684], Tmin=(1057.28,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (401.913,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 9} +1D rotors: +pivots: [5, 6], dihedral: [1, 5, 6, 7], rotor symmetry: 2, max scan energy: 8.05 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.16904100 1.10984600 0.04293100 +H -0.20707600 0.03384900 0.14101200 +C -1.10769700 2.12933000 -0.11915900 +C -0.14783500 3.14167400 -0.10304700 +C 0.99485600 2.11975600 0.05214200 +C 1.86107400 2.19864300 1.28742300 +C 1.28997800 2.30341800 2.56266500 +C 2.09100600 2.37583800 3.69732200 +C 3.48094000 2.34439400 3.57992600 +C 4.06048200 2.23983700 2.31889500 +C 3.25438900 2.16775100 1.18336400 +H -2.18547900 2.13263000 -0.23050000 +H -0.16382700 4.22115300 -0.16061400 +H 1.62733500 2.04912900 -0.83939500 +H 0.21008200 2.32789600 2.66054200 +H 1.63166600 2.45712700 4.67650000 +H 4.10476000 2.40110000 4.46493200 +H 5.13986600 2.21467800 2.21632000 +H 3.71281000 2.08634100 0.20274000 +""", +) + +entry( + index = 159, + label = "C10H9_22", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {8,D} {12,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {1,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 C u0 p0 c0 {2,D} {9,S} {11,S} +9 C u0 p0 c0 {8,S} {10,D} {18,S} +10 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.78597,0.087276,-4.83389e-05,1.92814e-10,5.7421e-12,52988.5,39.6417], Tmin=(200,'K'), Tmax=(1066.72,'K')), + NASAPolynomial(coeffs=[15.129,0.04449,-2.24736e-05,5.46397e-09,-5.17124e-13,47778.7,-54.4496], Tmin=(1066.72,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (436.967,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (448.981,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 5, 'C-H': 9} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 33.01 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 2, max scan energy: 19.83 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.15963900 0.84174000 0.00728900 +H 0.00903200 -0.22686700 0.00302300 +C 1.17344500 1.68494100 0.00031800 +C 1.07085500 3.13550800 0.00999000 +C 2.14221300 3.95073200 0.00210400 +C 2.15093300 5.41464600 0.01068400 +C 0.98110100 6.19578700 0.02989500 +C 1.04937600 7.58226000 0.03711800 +C 2.28574600 8.23054700 0.02548800 +C 3.45448300 7.47406600 0.00655700 +C 3.38578900 6.08470300 -0.00075600 +H 2.19046500 1.27427700 -0.01426900 +H 0.06407300 3.54068200 0.02425500 +H 3.12734800 3.48790100 -0.01242800 +H 0.00980500 5.71547300 0.03940900 +H 0.13405300 8.16360300 0.05199300 +H 2.33441200 9.31343400 0.03119100 +H 4.42099600 7.96550900 -0.00261700 +H 4.30105500 5.50174700 -0.01563600 +""", +) + +entry( + index = 160, + label = "C10H9_23", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {2,D} {9,S} {16,S} +6 C u0 p0 c0 {3,S} {4,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {9,D} {10,S} {14,S} +9 C u0 p0 c0 {5,S} {8,D} {15,S} +10 C u0 p0 c0 {7,D} {8,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.0221,0.0748871,-2.23587e-05,-1.99223e-08,1.13032e-11,37408.8,34.6631], Tmin=(200,'K'), Tmax=(1058.47,'K')), + NASAPolynomial(coeffs=[11.7626,0.0499245,-2.54308e-05,6.2286e-09,-5.93033e-13,32970.9,-39.8024], Tmin=(1058.47,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (307.763,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.03655700 1.43003100 0.01107000 +C 1.01553300 2.28830300 0.00542700 +C 2.43230000 1.99651600 -0.01036200 +C 3.02915200 0.76866000 -0.02288200 +C 4.54023300 0.57527400 -0.03860100 +C 4.70866200 -0.92157000 -0.04803900 +C 3.49137600 -1.51778100 -0.03943900 +C 2.42885400 -0.54516700 -0.02405300 +C 1.04520900 -0.85966600 -0.01240400 +C -0.03342000 -0.01665600 0.00278400 +H -1.02374400 1.88331700 0.02352600 +H 0.76937500 3.34655100 0.01387100 +H 3.08757000 2.86300200 -0.01216400 +H 4.99008100 1.05420700 -0.91801000 +H 5.00718400 1.04505600 0.83682200 +H 5.66780600 -1.41995800 -0.05994300 +H 3.31670300 -2.58736500 -0.04336200 +H 0.81692200 -1.92369500 -0.01615500 +H -1.01324100 -0.48268100 0.00970400 +""", +) + +entry( + index = 161, + label = "C10H9_24", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 C u0 p0 c0 {5,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.59242,0.0885854,-5.82374e-05,1.2554e-08,1.30664e-12,50959.2,37.5597], Tmin=(200,'K'), Tmax=(1076.11,'K')), + NASAPolynomial(coeffs=[13.7822,0.0451516,-2.19935e-05,5.15391e-09,-4.71395e-13,46425.7,-47.3291], Tmin=(1076.11,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (420.297,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 9} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 15.04 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.04142300 1.39837700 0.14247200 +C 0.03141000 0.08546400 -0.06309800 +C 1.30252200 -0.70879500 -0.07443100 +C 1.32636100 -1.99488000 0.78588000 +H 1.21727600 -2.16003900 1.84922100 +C 1.50281100 -2.81809000 -0.35510200 +C 1.65617500 -4.12979300 -0.83573100 +C 1.78819800 -4.25922100 -2.21835800 +C 1.76670400 -3.15188800 -3.08268200 +C 1.61172500 -1.83434500 -2.59993100 +C 1.49146900 -1.70677000 -1.23869200 +H 0.84809900 1.99653900 0.31631000 +H -0.99053900 1.92229100 0.14413600 +H -0.87869000 -0.48642200 -0.23408600 +H 2.16428300 -0.05073900 0.08557100 +H 1.67011600 -4.99756100 -0.18658100 +H 1.90989100 -5.24783100 -2.64804500 +H 1.87231400 -3.31881700 -4.14876200 +H 1.59328700 -0.98996700 -3.28000100 +""", +) + +entry( + index = 162, + label = "C10H9_25", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,D} +4 C u0 p0 c0 {1,S} {2,D} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {19,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {3,D} {9,S} {17,S} +9 C u1 p0 c0 {8,S} {10,S} {16,S} +10 C u0 p0 c0 {7,D} {9,S} {15,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.13912,0.0760146,-2.34487e-05,-1.98195e-08,1.14134e-11,42294.2,36.2482], Tmin=(200,'K'), Tmax=(1062.09,'K')), + NASAPolynomial(coeffs=[12.5684,0.0488525,-2.49552e-05,6.15107e-09,-5.90262e-13,37578,-43.0882], Tmin=(1062.09,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (348.31,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.08134400 1.11134500 -0.37130600 +H -0.15652300 0.08431900 -0.70123100 +C -1.09519500 1.81600400 0.42211400 +C -0.66144200 3.09404000 0.65175400 +C 0.62575400 3.24444800 0.02104500 +C 0.94736400 1.96683700 -0.61073400 +C 1.43137400 4.41013400 0.01158400 +C 1.09423200 5.69767300 0.65374900 +C 2.07955400 6.58513100 0.44970400 +C 3.17920400 5.95200800 -0.36188900 +C 2.66714500 4.56297500 -0.59004200 +H -2.02683100 1.38368200 0.76168100 +H -1.18344700 3.85983500 1.20563100 +H 1.84868900 1.75457000 -1.16650700 +H 0.18079700 5.87828200 1.20365700 +H 2.10651800 7.60719500 0.80292200 +H 3.35970100 6.48567800 -1.30594900 +H 4.14193800 5.95465500 0.16897200 +H 3.20061100 3.80516800 -1.14593400 +""", +) + +entry( + index = 163, + label = "C10H9_26", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {14,S} +7 C u0 p0 c0 {3,D} {8,S} {18,S} +8 C u0 p0 c0 {4,D} {7,S} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {15,S} +10 C u0 p0 c0 {5,D} {9,S} {16,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.2945,0.0787943,-3.06935e-05,-1.37908e-08,9.70802e-12,48058.3,37.8598], Tmin=(200,'K'), Tmax=(1061.96,'K')), + NASAPolynomial(coeffs=[13.4103,0.0467179,-2.3633e-05,5.78692e-09,-5.53175e-13,43195.9,-46.0398], Tmin=(1061.96,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (396.176,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 9} +1D rotors: +pivots: [6, 7], dihedral: [1, 6, 7, 8], rotor symmetry: 2, max scan energy: 10.74 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.10991700 1.07408600 -0.01998300 +H -0.07813700 -0.00532500 -0.05277100 +C -1.20984600 1.87189600 0.01206000 +C -0.75355500 3.25747900 0.05108000 +C 0.64582200 3.27249800 0.04127300 +C 1.08058700 1.94394700 -0.00247700 +C 2.49575900 1.44740400 -0.02723900 +C 2.82056200 0.51770400 1.12515700 +C 3.24668100 -0.66448800 0.64300400 +C 3.23573500 -0.62416000 -0.82357800 +C 2.80283100 0.58251900 -1.23364700 +H -2.24344000 1.55684500 0.00992600 +H -1.39945500 4.12545400 0.08223400 +H 1.27993800 4.14693300 0.06333000 +H 3.17570400 2.31054400 -0.00848300 +H 2.70498700 0.80123400 2.16181500 +H 3.55912400 -1.51803100 1.23118800 +H 3.53900000 -1.44394700 -1.46239900 +H 2.67192800 0.92239800 -2.25137000 +""", +) + +entry( + index = 164, + label = "C10H9_27", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {12,S} +5 C u0 p0 c0 {1,S} {3,D} {13,S} +6 C u0 p0 c0 {2,S} {8,D} {14,S} +7 C u0 p0 c0 {3,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 C u1 p0 c0 {1,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.33742,0.0820868,-4.155e-05,-2.81583e-09,6.15404e-12,49943,38.0109], Tmin=(200,'K'), Tmax=(1058.65,'K')), + NASAPolynomial(coeffs=[12.8503,0.0469661,-2.33342e-05,5.57922e-09,-5.19864e-13,45479.7,-42.0193], Tmin=(1058.65,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (411.9,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 9} +1D rotors: +pivots: [1, 4], dihedral: [2, 1, 4, 5], rotor symmetry: 1, max scan energy: 5.80 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.12913100 0.00539200 -0.75765000 +H 4.14619600 0.30894100 -0.54622000 +H 2.82236500 -0.10603900 -1.78981600 +C 2.08619400 -0.02364700 0.31977300 +C 1.13959900 -1.19537700 0.21768800 +C -0.13459900 -0.73803000 0.10146200 +C -1.39616700 -1.42467000 -0.02120000 +C -2.53691400 -0.69767400 -0.12049900 +C -2.52353600 0.75310600 -0.10581700 +C -1.36893800 1.45613000 0.00729700 +C -0.12128000 0.74329900 0.11704800 +C 1.16065000 1.17448100 0.25173400 +H 2.57830700 -0.04074900 1.30451700 +H 1.46764500 -2.22566100 0.22628800 +H -1.42047600 -2.50887700 -0.03392400 +H -3.49364000 -1.19967400 -0.21491800 +H -3.47067700 1.27475100 -0.18939200 +H -1.37252000 2.54064300 0.01658700 +H 1.50996100 2.19705600 0.28534300 +""", +) + +entry( + index = 165, + label = "C10H9_28", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,B} {9,B} {19,S} +6 C u0 p0 c0 {3,S} {8,D} {17,S} +7 C u0 p0 c0 {3,B} {10,B} {16,S} +8 C u0 p0 c0 {4,S} {6,D} {18,S} +9 C u0 p0 c0 {5,B} {10,B} {14,S} +10 C u0 p0 c0 {7,B} {9,B} {15,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.58605,0.0675741,-6.95209e-06,-3.18904e-08,1.45298e-11,26462.1,33.2517], Tmin=(200,'K'), Tmax=(1063.56,'K')), + NASAPolynomial(coeffs=[10.147,0.0527502,-2.73732e-05,6.81548e-09,-6.57655e-13,22309,-31.8678], Tmin=(1063.56,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (216.927,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.03296000 1.39270400 0.01034100 +C 1.15780800 2.12451000 0.00297000 +C 2.37359100 1.46200500 -0.01216200 +C 2.43747600 0.05150900 -0.02044300 +C 3.69445400 -0.63943600 -0.03621700 +C 3.74858500 -2.04304200 -0.04442800 +C 2.61389300 -2.80888900 -0.03770200 +H 2.68380500 -3.89116400 -0.04421000 +C 1.24486200 -2.20175300 -0.02127900 +C 1.22467000 -0.68569100 -0.01290300 +C 0.01221500 0.00034500 0.00237100 +H -0.98850200 1.90449700 0.02224600 +H 1.13019900 3.20845400 0.00905000 +H 3.30081200 2.02592300 -0.01797400 +H 4.60919600 -0.05814200 -0.04185400 +H 4.71831400 -2.53055600 -0.05641800 +H 0.66944500 -2.56927200 -0.88608600 +H 0.68616100 -2.57868500 0.85040600 +H -0.91542400 -0.56471500 0.00819100 +""", +) + +entry( + index = 166, + label = "C10H9_29", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,S} {8,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u1 p0 c0 {1,S} {2,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {18,S} +7 C u0 p0 c0 {3,B} {10,B} {17,S} +8 C u0 p0 c0 {2,B} {9,B} {19,S} +9 C u0 p0 c0 {8,B} {10,B} {15,S} +10 C u0 p0 c0 {7,B} {9,B} {16,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.61863,0.0681317,-8.10601e-06,-3.10034e-08,1.42956e-11,28776.7,33.0408], Tmin=(200,'K'), Tmax=(1062.76,'K')), + NASAPolynomial(coeffs=[10.2436,0.052589,-2.72474e-05,6.77264e-09,-6.525e-13,24611.8,-32.6423], Tmin=(1062.76,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (236.159,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.03479200 1.39601500 0.01042700 +C 1.14627400 2.15602600 0.00323100 +C 2.38257500 1.51261800 -0.01206100 +C 2.47408400 0.12107000 -0.02049800 +C 3.75401000 -0.56669800 -0.03645100 +C 3.85424500 -1.90446400 -0.04469100 +C 2.65196500 -2.80382300 -0.03814600 +C 1.35349000 -2.06479600 -0.02168900 +H 0.43714400 -2.64658700 -0.01608900 +C 1.27034600 -0.66968800 -0.01328400 +C 0.02149900 0.01706300 0.00240000 +H -0.99710200 1.89594200 0.02239200 +H 1.09703700 3.23859500 0.00950900 +H 3.29616000 2.09893100 -0.01765100 +H 4.65122300 0.04544500 -0.04172200 +H 4.83049200 -2.37872500 -0.05661800 +H 2.69346300 -3.48291200 -0.90831100 +H 2.70998100 -3.49248800 0.82350800 +H -0.89301300 -0.56692200 0.00803600 +""", +) + +entry( + index = 167, + label = "C10H9_30", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {2,S} {10,D} {15,S} +7 C u0 p0 c0 {3,D} {10,S} {17,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {5,D} {8,S} {19,S} +10 C u0 p0 c0 {6,D} {7,S} {16,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {10,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=[-2.03914,0.0740123,-1.88598e-05,-2.36454e-08,1.24985e-11,44569.1,34.5206], Tmin=(200,'K'), Tmax=(1065.02,'K')), + NASAPolynomial(coeffs=[12.3987,0.0491746,-2.52686e-05,6.27555e-09,-6.06887e-13,39827.1,-43.8681], Tmin=(1065.02,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (367.256,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 9} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.04691200 1.13645900 0.00969900 +H -0.00362100 0.05313500 0.00206500 +C -1.24122700 1.79298400 0.02858900 +C -1.30990700 3.20781600 0.03895200 +C -0.11302300 3.96541400 0.02939300 +C 1.11095500 3.36606700 0.01034100 +C 1.28137600 1.86202400 -0.00184000 +C 2.15951800 1.40740300 1.16456200 +C 3.27999000 0.82873200 0.70144700 +C 3.26184300 0.83836700 -0.76766400 +C 2.13042800 1.42294900 -1.19536600 +H -2.16203700 1.21843800 0.03606500 +H -2.27085900 3.70673800 0.05411200 +H -0.17275200 5.04913400 0.03737000 +H 2.02217400 3.95351700 0.00301900 +H 1.86845700 1.55773200 2.19475800 +H 4.08063700 0.41540200 1.30201700 +H 4.04734100 0.43308300 -1.39320600 +H 1.81412900 1.58671400 -2.21602400 +""", +) + +entry( + index = 168, + label = "C10H9_31", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {18,S} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {16,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 C u1 p0 c0 {1,S} {9,S} {13,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {8,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 {4,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.43864,0.0902238,-6.68363e-05,2.30433e-08,-2.56703e-12,49452.8,41.0022], Tmin=(200,'K'), Tmax=(1139.27,'K')), + NASAPolynomial(coeffs=[13.5802,0.0449008,-2.15394e-05,4.94988e-09,-4.42779e-13,45094.3,-41.4779], Tmin=(1139.27,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (407.934,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 3, 'C#C': 1, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: scan job crashed +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 1, max scan energy: 6.06 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: scan job crashed + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 4.22391600 0.66971200 0.06150300 +C 3.16912200 0.09239700 0.27913500 +C 1.98216800 -0.55430900 0.51099500 +H 1.72747900 -0.82421900 1.53160300 +C 0.99794700 -0.90860500 -0.57293400 +C -0.39777300 -0.37198200 -0.29516300 +C -1.45928800 -1.23433000 -0.01242200 +C -2.73544600 -0.73564300 0.24729900 +C -2.96578800 0.63686800 0.22724500 +C -1.91270600 1.50752500 -0.05252700 +C -0.64022300 1.00661800 -0.30878600 +H 5.14245200 1.17038700 -0.12183400 +H 1.36357500 -0.52990800 -1.53121300 +H 0.94110400 -2.00088400 -0.66783400 +H -1.28777700 -2.30611000 0.00081100 +H -3.54800000 -1.42071600 0.46291700 +H -3.95744100 1.02688400 0.42706800 +H -2.08411100 2.57820100 -0.07130600 +H 0.17629000 1.68911500 -0.52095800 +""", +) + +entry( + index = 169, + label = "C10H9_32", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {10,D} +3 C u0 p0 c0 {2,S} {4,B} {7,B} +4 C u0 p0 c0 {3,B} {5,S} {6,B} +5 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {4,B} {8,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 C u0 p0 c0 {2,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.95408,0.0737257,-1.99797e-05,-2.17977e-08,1.18252e-11,31505.6,34.4901], Tmin=(200,'K'), Tmax=(1058.81,'K')), + NASAPolynomial(coeffs=[11.5578,0.05019,-2.56102e-05,6.28665e-09,-5.99937e-13,27102.2,-38.7509], Tmin=(1058.81,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (258.709,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.00635300 1.31258200 0.00819800 +C 0.01778100 -0.02658600 0.00104800 +C -1.21099800 -0.93698500 0.00134600 +C -0.63985800 -2.32592200 -0.00805800 +H -1.23490900 -3.22913900 -0.01024200 +C 0.76018100 -2.26954500 -0.01355600 +C 1.72637000 -3.30679200 -0.02284000 +C 3.06835000 -2.97502200 -0.02667000 +C 3.48544000 -1.62969800 -0.02152300 +C 2.55015300 -0.59533100 -0.01237500 +C 1.19334800 -0.90181800 -0.00833500 +H 0.90489700 1.89971700 0.00756300 +H -0.94063300 1.86243200 0.01493100 +H -1.84087600 -0.75439500 0.88202200 +H -1.84793100 -0.74544500 -0.87232900 +H 1.41222600 -4.34471300 -0.02686600 +H 3.81601000 -3.76071400 -0.03374400 +H 4.54448700 -1.39900900 -0.02471500 +H 2.88412600 0.43669100 -0.00846600 +""", +) + +entry( + index = 170, + label = "C10H9_33", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {1,S} {9,D} {15,S} +6 C u1 p0 c0 {3,S} {8,S} {13,S} +7 C u0 p0 c0 {2,S} {10,D} {16,S} +8 C u0 p0 c0 {4,D} {6,S} {17,S} +9 C u0 p0 c0 {5,D} {10,S} {18,S} +10 C u0 p0 c0 {7,D} {9,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.98677,0.0729286,-1.61227e-05,-2.59563e-08,1.31444e-11,48349.2,34.4059], Tmin=(200,'K'), Tmax=(1067.22,'K')), + NASAPolynomial(coeffs=[12.252,0.0496364,-2.56569e-05,6.40566e-09,-6.22164e-13,43597.2,-43.2387], Tmin=(1067.22,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (398.7,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 3, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.02612800 1.07394300 -0.00450300 +H 0.10011600 -0.00453700 0.02950900 +C -1.14213300 1.82254600 0.09864400 +C -0.85593500 3.18380600 0.02049000 +C 0.60154900 3.37787300 -0.12008300 +C 1.21371300 4.48507400 -0.85400900 +C 2.50253700 4.85286700 -0.67196000 +C 3.29433800 4.32773900 0.41501800 +C 2.76696500 3.46787700 1.32336400 +C 1.48018100 2.82753300 1.13842100 +C 1.18693600 1.97949300 -0.10653400 +H -2.13073500 1.40714400 0.24826200 +H -1.56788100 3.99507700 0.09279600 +H 0.58235700 5.02229300 -1.55411000 +H 2.92183200 5.65073600 -1.27505800 +H 4.27859900 4.75012500 0.58588400 +H 3.28741800 3.28253200 2.25811000 +H 0.92237000 2.54012000 2.02363800 +H 2.04703400 1.73758800 -0.72009000 +""", +) + +entry( + index = 171, + label = "C10H9_34", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u1 p0 c0 {1,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 C u0 p0 c0 {2,D} {8,S} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {14,S} +8 C u0 p0 c0 {4,D} {6,S} {19,S} +9 C u0 p0 c0 {7,D} {10,S} {15,S} +10 C u0 p0 c0 {5,D} {9,S} {16,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.82456,0.0709303,-1.29714e-05,-2.78008e-08,1.35359e-11,40748.2,34.6082], Tmin=(200,'K'), Tmax=(1064.35,'K')), + NASAPolynomial(coeffs=[11.2937,0.0510399,-2.63878e-05,6.56432e-09,-6.3404e-13,36289.8,-37.3236], Tmin=(1064.35,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (335.591,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.05446900 1.07337600 -0.07142700 +H -0.04917100 -0.00538200 -0.19110000 +C -1.23890100 1.72318200 -0.09365300 +C -1.48312200 3.11828000 0.14899500 +C -0.70470800 3.99975100 0.87394900 +C 0.53098700 3.75342700 1.50716600 +C 1.39756000 2.68962900 1.25274800 +C 2.54434600 2.33506000 1.96008500 +C 3.17148700 1.20709900 1.33461700 +C 2.46497900 0.83352500 0.23506300 +C 1.28668000 1.75548300 0.04932800 +H -2.12333400 1.12645700 -0.30466800 +H -2.45558500 3.48552800 -0.16585500 +H -1.14730000 4.97326600 1.06751500 +H 0.83798800 4.46174900 2.27227200 +H 2.90085800 2.83139700 2.85373100 +H 4.07168900 0.72735000 1.69764400 +H 2.69656200 0.01680700 -0.43562600 +H 1.44785400 2.36291800 -0.85868200 +""", +) + +entry( + index = 172, + label = "C10H9_35", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 C u1 p0 c0 {1,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.09281,0.0774219,-3.09899e-05,-1.17075e-08,8.77341e-12,38607.7,36.4115], Tmin=(200,'K'), Tmax=(1055.38,'K')), + NASAPolynomial(coeffs=[11.9447,0.0484816,-2.43423e-05,5.87678e-09,-5.52085e-13,34293.4,-38.4695], Tmin=(1055.38,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (317.741,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 9} +1D rotors: +pivots: [1, 4], dihedral: [2, 1, 4, 5], rotor symmetry: 2, max scan energy: 5.42 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.31959400 -1.38132800 -0.63120900 +H 3.19735500 -1.95201600 -0.35575600 +H 2.03600800 -1.33817600 -1.67551700 +C 1.63465800 -0.48997600 0.35564300 +C 2.02674700 0.97958900 0.20129600 +C 0.94612700 1.74949300 -0.00699500 +C -0.26216800 0.92019600 -0.01151900 +C -1.60563900 1.25067000 -0.17894600 +C -2.55612500 0.22911600 -0.14242400 +C -2.17091100 -1.09779700 0.05593700 +C -0.82272600 -1.43048000 0.22560700 +C 0.12354700 -0.41848300 0.19569300 +H 1.88486400 -0.81694200 1.37451100 +H 3.05531800 1.31100100 0.25056500 +H 0.94942900 2.82363300 -0.14653500 +H -1.91003500 2.27992400 -0.33622300 +H -3.60606300 0.46776600 -0.27156500 +H -2.92397600 -1.87758700 0.07810500 +H -0.52700600 -2.46360300 0.37503200 +""", +) + +entry( + index = 173, + label = "C10H9_36", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {10,B} +2 C u0 p0 c0 {1,S} {4,D} {13,S} +3 C u0 p0 c0 {1,B} {5,B} {16,S} +4 C u0 p0 c0 {2,D} {7,S} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {8,B} {14,S} +7 C u0 p0 c0 {4,S} {9,D} {11,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 C u1 p0 c0 {1,B} {8,B} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.80875,0.0885023,-5.16159e-05,3.48703e-09,4.62479e-12,53819.8,40.2348], Tmin=(200,'K'), Tmax=(1069.78,'K')), + NASAPolynomial(coeffs=[14.8694,0.0452313,-2.29529e-05,5.57261e-09,-5.24248e-13,48731.2,-52.3499], Tmin=(1069.78,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (443.891,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (448.981,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 5, 'C-H': 9} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 33.80 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 25.18 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.13730000 1.37560000 0.01120000 +C -0.01320000 0.04190000 0.00180000 +C 1.25200000 -0.66280000 -0.01340000 +C 1.36600000 -2.00460000 -0.02270000 +C 2.61990000 -2.75260000 -0.03800000 +C 3.88200000 -2.17390000 -0.04390000 +C 5.08490000 -2.82430000 -0.05810000 +C 5.04810000 -4.22910000 -0.06790000 +C 3.81840000 -4.88460000 -0.06280000 +C 2.62640000 -4.16440000 -0.04820000 +H 0.73240000 2.02490000 0.00780000 +H -1.10800000 1.85610000 0.02250000 +H -0.91080000 -0.57390000 0.00570000 +H 2.15510000 -0.05590000 -0.01730000 +H 0.45970000 -2.60630000 -0.01880000 +H 6.02910000 -2.29050000 -0.06170000 +H 5.97380000 -4.79430000 -0.07930000 +H 3.78680000 -5.96810000 -0.07030000 +H 1.67590000 -4.69010000 -0.04440000 +""", +) + +entry( + index = 174, + label = "C10H9_37", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {2,D} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {9,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 C u1 p0 c0 {1,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.82714,0.0909147,-6.07498e-05,1.29604e-08,1.5131e-12,60014.1,40.4709], Tmin=(200,'K'), Tmax=(1076.97,'K')), + NASAPolynomial(coeffs=[14.9775,0.0438005,-2.16125e-05,5.12728e-09,-4.74062e-13,55076.4,-51.8659], Tmin=(1076.97,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (495.441,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (448.981,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 9} +1D rotors: +pivots: [1, 4], dihedral: [2, 1, 4, 5], rotor symmetry: 2, max scan energy: 24.49 kJ/mol +pivots: [6, 7], dihedral: [4, 6, 7, 8], rotor symmetry: 2, max scan energy: 17.65 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.24681700 0.74446300 -0.62362100 +H -3.10931200 0.21878000 -1.56124800 +H -3.91283700 1.59807400 -0.60202400 +C -2.57022300 0.28826300 0.58118300 +C -2.21881000 -1.18785600 0.77483000 +C -1.21243800 -0.41886000 0.50316900 +C 0.18391400 -0.18840500 0.21606200 +C 1.12214400 -1.22865900 0.32841900 +C 2.46482400 -0.99540700 0.06080700 +C 2.89322500 0.27574100 -0.32558100 +C 1.97031300 1.31364700 -0.44045000 +C 0.62509000 1.08610900 -0.16907100 +H -2.77365300 0.87497500 1.47849500 +H -2.64415800 -2.16690600 0.92034700 +H 0.78730100 -2.21493900 0.62923800 +H 3.18117400 -1.80421600 0.15236400 +H 3.94174900 0.45469000 -0.53507100 +H 2.29975100 2.30210100 -0.74022800 +H -0.09833500 1.88810500 -0.25732100 +""", +) + +entry( + index = 175, + label = "C10H9_38", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {17,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 C u1 p0 c0 {3,B} {7,B} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.48239,0.091835,-7.31471e-05,2.98314e-08,-4.90401e-12,62725.5,40.4863], Tmin=(200,'K'), Tmax=(1414.09,'K')), + NASAPolynomial(coeffs=[15.7238,0.0403327,-1.85127e-05,4.07278e-09,-3.49815e-13,57576.8,-53.6549], Tmin=(1414.09,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (518.273,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (448.981,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 6, 'C#C': 1, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 24.30 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 6.89 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.01970000 -1.26490000 -0.06220000 +C -0.03370000 -0.06340000 -0.08270000 +C -0.01890000 1.39600000 -0.10120000 +C 1.40030000 1.98410000 0.10120000 +C 1.39960000 3.49550000 0.08410000 +C 1.25680000 4.23340000 -1.07330000 +C 1.22770000 5.60090000 -1.18120000 +C 1.35150000 6.32890000 0.01130000 +C 1.49630000 5.65220000 1.22070000 +C 1.51960000 4.25810000 1.25920000 +H -0.01700000 -2.32700000 -0.04680000 +H -0.42270000 1.75530000 -1.05370000 +H -0.68430000 1.77850000 0.68040000 +H 1.80300000 1.62540000 1.05150000 +H 2.05220000 1.60270000 -0.68870000 +H 1.11740000 6.10410000 -2.13550000 +H 1.33620000 7.41320000 -0.01380000 +H 1.59550000 6.21350000 2.14280000 +H 1.63950000 3.74480000 2.20910000 +""", +) + +entry( + index = 176, + label = "C10H9_39", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {7,B} {16,S} +4 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.40901,0.0854579,-5.01917e-05,5.82307e-09,3.21809e-12,44793.3,38.2131], Tmin=(200,'K'), Tmax=(1071.58,'K')), + NASAPolynomial(coeffs=[12.5517,0.0481774,-2.39936e-05,5.69181e-09,-5.23157e-13,40521,-39.9717], Tmin=(1071.58,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (369.106,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 5, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: scan has a barrier larger than 40 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 2, max scan energy: 38.24 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.52394800 1.17497500 0.06688800 +C 0.53436700 0.42412900 0.00398600 +C 1.62446900 -0.34362300 -0.06122500 +C 1.62319800 -1.75528600 0.04894600 +C 2.76765300 -2.61321700 -0.01457900 +C 4.09343400 -2.14574500 -0.19630800 +C 5.16131200 -3.02729900 -0.24944200 +C 4.95651400 -4.40416200 -0.12458200 +C 3.65897400 -4.88900000 0.05544600 +C 2.58627700 -4.01356200 0.10961000 +H -0.88618500 1.57797000 1.01123500 +H -1.09687700 1.43439300 -0.82189400 +H 2.57117900 0.17147400 -0.21037400 +H 0.66051100 -2.23460900 0.19495000 +H 4.28372800 -1.08383500 -0.29535100 +H 6.16548400 -2.64208900 -0.38923200 +H 5.79614200 -5.08806600 -0.16711700 +H 3.48762700 -5.95536700 0.15333500 +H 1.58171200 -4.39898100 0.24959600 +""", +) + +entry( + index = 177, + label = "C10H9_40", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {2,S} {10,D} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 C u1 p0 c0 {4,D} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.31833,0.0824423,-4.33344e-05,-7.47531e-10,5.42827e-12,60896.8,38.8979], Tmin=(200,'K'), Tmax=(1059.56,'K')), + NASAPolynomial(coeffs=[12.6552,0.0471171,-2.33406e-05,5.558e-09,-5.15464e-13,56533.6,-39.8233], Tmin=(1059.56,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (503.001,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 9} +1D rotors: +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 2, max scan energy: 5.73 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.15742500 0.83695300 -0.26954000 +H -0.02633100 -0.22452100 -0.31187800 +C 1.14254800 1.64976700 -0.14397900 +C 1.68589300 3.01056200 -0.02314600 +C 2.64482100 1.82228100 0.04099700 +C 3.32542700 1.41156300 1.29938700 +C 2.67947500 1.43963100 2.54321700 +C 3.35350000 1.06851400 3.70156500 +C 4.68420500 0.65509600 3.64228000 +C 5.33336500 0.61387700 2.41146800 +C 4.65874900 0.98769700 1.25165200 +H 1.71552800 3.63064300 -0.91439100 +H 1.49909000 3.55028900 0.90097000 +H 3.22776700 1.65528100 -0.86032000 +H 1.63779000 1.73561200 2.60175700 +H 2.83633800 1.09552400 4.65439100 +H 5.20642300 0.36346200 4.54636100 +H 6.36669800 0.29043300 2.35149700 +H 5.17290000 0.95524800 0.29652100 +""", +) + +entry( + index = 178, + label = "C10H9_41", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {10,D} {15,S} +8 C u1 p0 c0 {2,S} {16,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 C u0 p0 c0 {7,D} {9,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.79269,0.0943294,-7.30511e-05,2.64608e-08,-3.18406e-12,47572.6,39.8915], Tmin=(200,'K'), Tmax=(1127.76,'K')), + NASAPolynomial(coeffs=[14.9799,0.0430945,-2.06025e-05,4.73575e-09,-4.25156e-13,42813.4,-51.3152], Tmin=(1127.76,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (392.107,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (453.139,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 5, 'C-H': 9} +1D rotors: +pivots: [1, 7], dihedral: [2, 1, 7, 10], rotor symmetry: 1, max scan energy: 16.16 kJ/mol +* Invalidated! pivots: [2, 8], dihedral: [1, 2, 8, 16], invalidation reason: scan has a barrier larger than 40 kJ/mol +* Invalidated! pivots: [7, 10], dihedral: [1, 7, 10, 9], invalidation reason: scan job crashed + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.05243600 0.13496000 -0.00213700 +C -1.32192900 0.55722200 0.12041000 +C -2.32500500 -0.46300500 0.13331700 +C 0.33463100 -1.23250500 -0.08662100 +C -2.01052400 -1.79976200 0.04675700 +C -0.66698700 -2.19427500 -0.06169400 +C 1.14132300 1.12059900 -0.04638400 +C -1.72315700 1.89397200 0.23693500 +C 3.70399200 0.60215900 -0.03041600 +C 2.42728000 0.85320400 -0.03875200 +H -3.36117100 -0.15413900 0.22038200 +H -2.79739700 -2.54548800 0.06195700 +H -0.40991800 -3.24483700 -0.13172100 +H 1.36974900 -1.54176700 -0.18008300 +H 0.86836300 2.17007100 -0.09703500 +H -2.77549000 2.13479800 0.31904700 +H -1.03077200 2.72249700 0.26231300 +H 4.25874000 0.44520700 -0.95216100 +H 4.26583700 0.54108800 0.89827400 +""", +) + +entry( + index = 179, + label = "C10H10_1", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {8,D} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {17,S} +6 C u0 p0 c0 {1,S} {10,D} {15,S} +7 C u0 p0 c0 {2,S} {9,D} {16,S} +8 C u0 p0 c0 {3,D} {10,S} {19,S} +9 C u0 p0 c0 {4,S} {7,D} {20,S} +10 C u0 p0 c0 {6,D} {8,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.47194,0.081594,-3.08875e-05,-1.45883e-08,1.00379e-11,30125.5,37.0879], Tmin=(200,'K'), Tmax=(1056.9,'K')), + NASAPolynomial(coeffs=[12.7329,0.0509807,-2.56629e-05,6.22632e-09,-5.88601e-13,25407.3,-44.2244], Tmin=(1056.9,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (246.994,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 10} +1D rotors: +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 22.11 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -2.93456000 0.76641800 -0.00006100 +C -3.02682100 -0.57715900 -0.00000100 +C -1.64130600 -1.16401900 -0.00002600 +C -0.73786300 0.05074100 -0.00001300 +C -1.52718600 1.15701800 0.00002800 +C 0.71129200 -0.00940700 -0.00000700 +C 1.60177100 1.17244300 -0.00000500 +C 2.88434800 0.77703000 0.00003700 +C 2.94235400 -0.72628100 -0.00001600 +C 1.49347900 -1.11996900 0.00002900 +H -3.76231700 1.46415700 -0.00009100 +H -3.93337800 -1.16657800 0.00000200 +H -1.46691600 -1.79819300 -0.87827400 +H -1.46691400 -1.79822100 0.87820000 +H -1.18234700 2.18283000 0.00005500 +H 1.25397000 2.19712300 -0.00001100 +H 3.75722100 1.41582100 0.00005900 +H 3.47887300 -1.11616500 -0.87662500 +H 3.47889400 -1.11618500 0.87657200 +H 1.15100700 -2.14580200 0.00004800 +""", +) + +entry( + index = 180, + label = "C10H10_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,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 {5,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.32242,0.0924993,-7.0585e-05,2.77256e-08,-4.41731e-12,30827.7,37.0785], Tmin=(200,'K'), Tmax=(1441.44,'K')), + NASAPolynomial(coeffs=[15.095,0.044166,-2.02882e-05,4.46339e-09,-3.82769e-13,25806.5,-53.3192], Tmin=(1441.44,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (253.205,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (473.925,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 6, 'C#C': 1, 'C-H': 10} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 24.06 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 2, max scan energy: 6.77 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.01619100 -1.25145400 -0.00441200 +C -0.03132000 -0.04978200 0.00288100 +C -0.01497100 1.40997800 0.01134500 +C 1.42055400 1.99695100 -0.00168600 +C 1.42115300 3.50872900 0.00683200 +C 1.39111100 4.23220100 -1.19020000 +C 1.35631500 5.62464300 -1.18475900 +C 1.35133600 6.31910000 0.02306400 +C 1.38343000 5.61137700 1.22272900 +C 1.41826600 4.21894900 1.21212900 +H -0.01271300 -2.31361800 -0.01078200 +H -0.56739600 1.78697400 -0.85620000 +H -0.54720400 1.77661200 0.89578200 +H 1.96151100 1.61452200 0.86795900 +H 1.94148600 1.62462900 -0.88778900 +H 1.40240400 3.69886600 -2.13586300 +H 1.33825000 6.16723400 -2.12355300 +H 1.32768000 7.40296200 0.02931500 +H 1.38664600 6.14362000 2.16759700 +H 1.45097400 3.67530600 2.15139200 +""", +) + +entry( + index = 181, + label = "C10H10_3", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {9,S} {16,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u1 p0 c0 {4,S} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.4361,0.0804693,-2.65993e-05,-1.86047e-08,1.12533e-11,47742.6,37.5314], Tmin=(200,'K'), Tmax=(1057.62,'K')), + NASAPolynomial(coeffs=[12.4532,0.0522732,-2.64861e-05,6.46029e-09,-6.13272e-13,43020.6,-42.5691], Tmin=(1057.62,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (393.471,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 8, 'C-H': 10} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.00000300 0.98972700 -0.13297600 +H 0.00007600 -0.09264400 -0.09073500 +H 0.95407500 1.48380300 -0.27415100 +C -1.16377100 1.71652700 -0.00522700 +C -1.29080300 3.10441800 -0.03834600 +C -2.73560100 3.53170700 0.06792700 +C -3.11647800 4.76349900 0.83861500 +C -4.21273000 4.75422600 1.65099200 +C -4.94726200 3.56671300 1.90333300 +C -4.47281200 2.32225900 1.41418900 +C -3.39965100 2.27142200 0.57852800 +C -2.55121300 1.09131000 0.18299000 +H -0.46990800 3.79352500 -0.19736200 +H -3.08520900 3.70675500 -0.98076500 +H -2.55385800 5.67567700 0.66995200 +H -4.51983200 5.67166300 2.14322100 +H -5.81327100 3.59721200 2.55301700 +H -4.92978400 1.40339500 1.77084300 +H -2.88516000 0.64716900 -0.76653600 +H -2.55919500 0.29274700 0.92968300 +""", +) + +entry( + index = 182, + label = "C10H10_4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {7,B} +4 C u0 p0 c0 {3,B} {6,S} {8,B} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {4,S} {5,D} {16,S} +7 C u0 p0 c0 {3,B} {10,B} {20,S} +8 C u0 p0 c0 {4,B} {9,B} {17,S} +9 C u0 p0 c0 {8,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.90813,0.072627,-1.32068e-05,-2.79081e-08,1.36129e-11,13258.8,34.5405], Tmin=(200,'K'), Tmax=(1056.42,'K')), + NASAPolynomial(coeffs=[10.4732,0.0542774,-2.76628e-05,6.77912e-09,-6.45588e-13,9050.78,-33.4066], Tmin=(1056.42,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (107.006,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 10} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 14.28 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.33779200 -1.34003100 -0.61327200 +C 1.60330300 -0.41422500 0.37361800 +C 1.96138300 1.04934800 0.21771300 +C 0.86694700 1.79794700 0.00208200 +C -0.32186800 0.94001400 -0.01119500 +C -1.67109900 1.23802000 -0.19216400 +C -2.59842400 0.19536500 -0.15720200 +C -2.18413200 -1.12020900 0.05548200 +C -0.82974200 -1.41946500 0.23995000 +C 0.09607200 -0.38836100 0.20605900 +H 2.11491200 -1.05641800 -1.64457700 +H 2.03473800 -2.38058900 -0.47230600 +H 3.41995900 -1.28325800 -0.46721900 +H 1.85089600 -0.73760900 1.39533100 +H 2.97992100 1.41214400 0.27654000 +H 0.84674200 2.87136100 -0.14029000 +H -1.99791100 2.25917700 -0.35734400 +H -3.65242500 0.40861900 -0.29713400 +H -2.91881100 -1.91730400 0.07850700 +H -0.51845200 -2.44562600 0.40752100 +""", +) + +entry( + index = 183, + label = "C10H10_5", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {19,S} +7 C u0 p0 c0 {3,D} {10,S} {18,S} +8 C u0 p0 c0 {4,D} {9,S} {20,S} +9 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {7,S} {9,D} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.67548,0.0685275,-3.23751e-06,-3.59344e-08,1.58012e-11,29216.2,33.8061], Tmin=(200,'K'), Tmax=(1060.62,'K')), + NASAPolynomial(coeffs=[9.41572,0.0568415,-2.93406e-05,7.26855e-09,-6.98183e-13,25168.1,-28.348], Tmin=(1060.62,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (239.774,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 10} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.51555800 -0.12737400 0.11411200 +C 2.01988200 1.13348400 0.24788600 +C 0.68035500 1.57095600 -0.04907400 +C -0.43022900 0.79532200 -0.01904200 +C -1.78680100 1.18447000 -0.36517400 +C -2.65423500 0.18830800 -0.12750800 +C -1.96596000 -1.04875100 0.38930400 +C -0.46806900 -0.63910300 0.49997100 +C 0.47468500 -1.49897200 -0.30727000 +C 1.79902700 -1.27658000 -0.39512600 +H 3.57971900 -0.26326900 0.28684800 +H 2.72796300 1.91523300 0.51088800 +H 0.56059100 2.61899800 -0.31316100 +H -2.04259100 2.16049400 -0.76034300 +H -3.72211400 0.23465600 -0.30516500 +H -2.37985900 -1.37723800 1.34864200 +H -2.10246900 -1.88794300 -0.30481400 +H -0.14297500 -0.64221300 1.54837400 +H 0.05191400 -2.35938000 -0.81984200 +H 2.40210800 -2.01819700 -0.91400600 +""", +) + +entry( + index = 184, + label = "C10H10_6", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {4,S} {5,D} {20,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {17,S} +10 C u0 p0 c0 {8,D} {9,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.81284,0.0710957,-8.99155e-06,-3.1324e-08,1.45527e-11,29160.6,34.1167], Tmin=(200,'K'), Tmax=(1055.88,'K')), + NASAPolynomial(coeffs=[9.78642,0.0560611,-2.86984e-05,7.04649e-09,-6.71186e-13,25099.7,-30.1043], Tmin=(1055.88,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (239.263,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 10} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.38391800 -0.02484800 -0.50485300 +C -1.94315400 1.23470000 0.06057000 +C -0.65895600 1.58187000 0.34021300 +C 0.49414500 0.72972500 0.16799800 +C 1.86068000 1.19388200 -0.13794200 +C 2.67605000 0.13934800 -0.30386100 +C 1.89289000 -1.12961000 -0.09457200 +C 0.50669200 -0.63423000 0.22226200 +C -0.66878000 -1.47145600 0.63042800 +C -1.80057600 -1.22727700 -0.34177600 +H -3.25853000 0.03065200 -1.14908200 +H -2.69771000 2.01228500 0.14335200 +H -0.46708200 2.61291000 0.62691200 +H 2.13631900 2.23702000 -0.23479600 +H 3.72570500 0.16624600 -0.56259900 +H 1.90728700 -1.77340000 -0.98497400 +H 2.29937100 -1.73881300 0.72494700 +H -0.40369200 -2.53094200 0.65215500 +H -0.98832200 -1.19645500 1.64590000 +H -2.16572100 -2.07180600 -0.91908200 +""", +) + +entry( + index = 185, + label = "C10H10_7", + molecule = +""" +1 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +2 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,D} {9,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {1,S} {3,D} {16,S} +6 C u0 p0 c0 {2,S} {4,D} {18,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,D} {17,S} +9 C u0 p0 c0 {3,S} {7,D} {19,S} +10 C u0 p0 c0 {4,S} {8,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.52491,0.0829679,-3.4809e-05,-1.09766e-08,8.94081e-12,30490.3,36.526], Tmin=(200,'K'), Tmax=(1055.99,'K')), + NASAPolynomial(coeffs=[12.896,0.0503562,-2.51357e-05,6.05478e-09,-5.69196e-13,25794.8,-45.5228], Tmin=(1055.99,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (250.019,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 10} +1D rotors: +pivots: [3, 6], dihedral: [2, 3, 6, 7], rotor symmetry: 1, max scan energy: 17.64 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.02081300 1.48747900 0.01171600 +C 1.25043700 1.91926500 0.00127400 +C 2.17207400 0.76383500 -0.01583500 +C 1.42557600 -0.36803600 -0.01538000 +C -0.03442400 -0.01676500 0.00224400 +C 3.62679100 0.86410600 -0.03038500 +C 4.54841700 -0.29132600 -0.04949900 +C 5.81968300 0.14050000 -0.05916100 +C 5.83326800 1.64472000 -0.04697500 +C 4.37327900 1.99596500 -0.02887900 +H -0.91140600 2.10118400 0.02485900 +H 1.56848700 2.95357300 0.00451000 +H 1.79588300 -1.38360100 -0.02581000 +H -0.54864800 -0.42889300 0.88176800 +H -0.56715700 -0.41776800 -0.87138200 +H 4.23037200 -1.32562100 -0.05482000 +H 6.71028600 -0.47316100 -0.07353700 +H 6.36588000 2.04413700 0.82744900 +H 6.34762300 2.05841000 -0.92568800 +H 4.00297100 3.01150700 -0.01646800 +""", +) + +entry( + index = 186, + label = "C10H10_8", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {8,B} {18,S} +5 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {4,B} {7,B} {17,S} +9 C u0 p0 c0 {10,D} {19,S} {20,S} +10 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.27222,0.0862169,-5.29847e-05,1.04781e-08,1.28091e-12,30801.8,39.5074], Tmin=(200,'K'), Tmax=(1089.93,'K')), + NASAPolynomial(coeffs=[11.4893,0.0506673,-2.4641e-05,5.72999e-09,-5.17471e-13,26913.8,-32.1437], Tmin=(1089.93,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (252.906,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (473.925,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 5, 'C-H': 10} +1D rotors: +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 9.79 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 2, max scan energy: 6.45 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.01273800 1.43555300 -0.21591000 +C 0.04732700 0.13985100 -0.08344800 +C 0.10277800 -1.15730200 0.04277300 +C -0.04104000 -2.14434800 -1.10012100 +C 1.15854500 -3.06498700 -1.24620800 +C 2.41853600 -2.54593200 -1.56570000 +C 3.51943100 -3.38454800 -1.70899900 +C 3.38070500 -4.76088000 -1.53037200 +C 2.13380300 -5.28860200 -1.20836000 +C 1.03258600 -4.44459000 -1.06768700 +H 0.87680700 2.02871600 -0.40693200 +H -0.95476900 1.97023500 -0.13588100 +H 0.26844600 -1.58074400 1.03201900 +H -0.93600300 -2.75349600 -0.93227200 +H -0.20454200 -1.59149200 -2.02946600 +H 2.53422300 -1.47528800 -1.69857300 +H 4.48745300 -2.96494200 -1.96016800 +H 4.23845100 -5.41467000 -1.64132300 +H 2.01522400 -6.35725100 -1.06671900 +H 0.06257800 -4.86408300 -0.81976300 +""", +) + +entry( + index = 187, + label = "C10H10_9", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {8,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 C u0 p0 c0 {3,D} {7,S} {18,S} +9 C u0 p0 c0 {5,D} {10,S} {19,S} +10 C u0 p0 c0 {6,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,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} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.11999,0.0739784,-1.18777e-05,-3.09337e-08,1.47344e-11,34838,36.153], Tmin=(200,'K'), Tmax=(1069.06,'K')), + NASAPolynomial(coeffs=[11.9913,0.0532077,-2.76737e-05,6.94119e-09,-6.76199e-13,29990.6,-41.4283], Tmin=(1069.06,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (286.271,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 10} +1D rotors: +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 29.69 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.05783200 1.42450900 0.04476600 +C 1.30996600 1.96125800 0.03398900 +C 2.18523600 0.94181900 -0.01623400 +C 1.43445000 -0.36874600 -0.03851500 +C -0.00677200 0.08164600 0.00044200 +C 1.78351800 -1.28152500 -1.25267000 +C 3.22475100 -1.73192100 -1.29162600 +C 3.27580000 -3.07478800 -1.33589000 +C 1.90800900 -3.61154400 -1.32512700 +C 1.03272600 -2.59210200 -1.27494800 +H -0.95432800 2.02985600 0.08918800 +H 1.55601600 3.01499100 0.06912900 +H 3.26385200 1.01618100 -0.02512900 +H 1.66537500 -0.93978700 0.87319600 +H -0.84805600 -0.59747100 0.00674300 +H 1.55258000 -0.71047800 -2.16437300 +H 4.06603500 -1.05280400 -1.29793700 +H 4.17229200 -3.68015400 -1.38029100 +H 1.66197000 -4.66528000 -1.36024700 +H -0.04588900 -2.66645900 -1.26607500 +""", +) + +entry( + index = 188, + label = "C10H10_10", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,D} {13,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {1,B} {8,B} {18,S} +5 C u0 p0 c0 {2,D} {9,S} {12,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {4,B} {7,B} {17,S} +9 C u0 p0 c0 {5,S} {10,D} {11,S} +10 C u0 p0 c0 {9,D} {19,S} {20,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.61594,0.0825326,-3.03808e-05,-1.64474e-08,1.07955e-11,22190.2,38.9902], Tmin=(200,'K'), Tmax=(1063.25,'K')), + NASAPolynomial(coeffs=[13.6936,0.0502241,-2.57823e-05,6.36496e-09,-6.10097e-13,17079.9,-48.4159], Tmin=(1063.25,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (180.913,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (473.925,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 5, 'C-H': 10} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 34.15 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 2, max scan energy: 20.06 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.21787100 1.35326300 0.01027500 +C -0.03669200 0.02614800 0.00240400 +C 1.25667200 -0.62737000 -0.01352000 +C 1.41757600 -1.96464800 -0.02116800 +C 2.67357400 -2.71642400 -0.03702900 +C 3.94153400 -2.10707000 -0.04093300 +C 5.10059500 -2.87108900 -0.05644600 +C 5.03012600 -4.26514300 -0.06839900 +C 3.78395700 -4.88654300 -0.06448800 +C 2.62295600 -4.12072100 -0.04894500 +H 0.62272800 2.04001200 0.00499000 +H -1.20821000 1.79158600 0.02222300 +H -0.90734400 -0.62699500 0.00819000 +H 2.12414600 0.02827500 -0.01950900 +H 0.51850500 -2.57843300 -0.01541800 +H 4.02269000 -1.02655500 -0.03138800 +H 6.06663900 -2.37832300 -0.05912600 +H 5.93762800 -4.85784300 -0.08045900 +H 3.71523600 -5.96866200 -0.07347700 +H 1.65535500 -4.61206600 -0.04596800 +""", +) + +entry( + index = 189, + label = "C10H10_11", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {8,D} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {17,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 C u0 p0 c0 {3,D} {18,S} {19,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {20,S} +11 H u0 p0 c0 {1,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 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.96043,0.0975681,-7.50647e-05,2.77033e-08,-3.60342e-12,46312.9,39.5848], Tmin=(200,'K'), Tmax=(1144.85,'K')), + NASAPolynomial(coeffs=[14.8327,0.046203,-2.19192e-05,4.99766e-09,-4.45028e-13,41530.9,-51.7557], Tmin=(1144.85,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (381.568,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 3, 'C#C': 1, 'C-H': 10} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 26.55 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.71834600 -0.07120100 0.02378100 +C 2.59495700 0.24322500 0.31339000 +C 1.22760000 0.63683200 0.63718700 +C 0.18969700 0.28511300 -0.48634200 +C 0.14371100 -1.21103000 -0.67697500 +C -0.87957500 -1.95083000 -0.22975100 +C -2.03763700 -1.32977100 0.40156300 +C -2.16975700 0.01085600 0.44604500 +C -1.16493400 0.89570000 -0.13192500 +C -1.40934900 2.20271300 -0.32237000 +H 4.71431600 -0.34796500 -0.22069600 +H 0.91328200 0.15762800 1.57005000 +H 1.19059900 1.71800300 0.80662000 +H 0.56007100 0.75344300 -1.40365900 +H 1.00981500 -1.67516700 -1.13495300 +H -0.86356800 -3.03023000 -0.33621700 +H -2.81463800 -1.96844500 0.80718600 +H -3.05983400 0.46507500 0.86954300 +H -2.34865800 2.65016800 -0.01663400 +H -0.68504300 2.85768300 -0.79454500 +""", +) + +entry( + index = 190, + label = "C10H10_12", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {8,S} {9,D} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 C u0 p0 c0 {1,S} {10,D} {14,S} +6 C u0 p0 c0 {2,S} {4,D} {16,S} +7 C u0 p0 c0 {2,S} {8,D} {17,S} +8 C u0 p0 c0 {3,S} {7,D} {19,S} +9 C u0 p0 c0 {3,D} {10,S} {20,S} +10 C u0 p0 c0 {5,D} {9,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.83157,0.0709388,-7.98065e-06,-3.24673e-08,1.49158e-11,32972.6,34.2837], Tmin=(200,'K'), Tmax=(1059.27,'K')), + NASAPolynomial(coeffs=[10.0725,0.0557579,-2.86416e-05,7.06877e-09,-6.77175e-13,28780.5,-31.716], Tmin=(1059.27,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (270.936,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 10} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.22316200 1.56172300 0.75824300 +C 1.42191900 1.91284900 0.25179400 +C 2.06870800 0.71129800 -0.38225700 +C 2.53272900 0.85587100 -1.81996900 +C 3.13334900 -0.13866500 -2.46796500 +C 3.41487900 -1.49000000 -1.84126800 +C 2.18391700 -2.24225500 -1.37986200 +C 1.15951900 -1.73828600 -0.66835100 +C 1.02316400 -0.38129700 -0.19189000 +C -0.02673300 0.15126100 0.48702200 +H -0.45840200 2.21305500 1.29067200 +H 1.88776300 2.88818800 0.29811200 +H 2.94668500 0.43748700 0.22969000 +H 2.33730800 1.79811200 -2.32033900 +H 3.43460900 0.00271300 -3.50137500 +H 3.96557500 -2.11302700 -2.54876900 +H 4.09217600 -1.35006600 -0.98248700 +H 2.13958300 -3.29191700 -1.65438900 +H 0.33630300 -2.40515000 -0.42261900 +H -0.92012400 -0.38541400 0.78252700 +""", +) + +entry( + index = 191, + label = "C10H10_13", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {12,S} +4 C u0 p0 c0 {2,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {10,D} {15,S} +6 C u0 p0 c0 {1,S} {9,D} {16,S} +7 C u0 p0 c0 {3,S} {8,D} {17,S} +8 C u0 p0 c0 {4,S} {7,D} {18,S} +9 C u0 p0 c0 {6,D} {10,S} {19,S} +10 C u0 p0 c0 {5,D} {9,S} {20,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,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} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.84292,0.0698323,-3.55007e-06,-3.69025e-08,1.62333e-11,36965.5,34.0688], Tmin=(200,'K'), Tmax=(1070.7,'K')), + NASAPolynomial(coeffs=[10.7313,0.0553995,-2.89215e-05,7.28227e-09,-7.11813e-13,32407.6,-36.1641], Tmin=(1070.7,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (304.089,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 9, 'C-H': 10} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.74792800 -0.17762200 -0.01977700 +C 2.21093400 1.18357700 -0.05553100 +C 0.86040800 1.13353800 -0.01920200 +C 0.45068000 -0.28753800 0.03164600 +C 1.71932700 -1.05166800 0.03669300 +C -0.77819700 -0.82215000 0.82269200 +C -1.81742600 0.18722000 1.17347200 +C -2.40989900 0.67676300 0.08116300 +C -1.87539400 0.03790300 -1.18410700 +C -0.77540900 -0.89327600 -0.67435400 +H 3.80037800 -0.42865700 -0.03460500 +H 2.81244800 2.08255200 -0.09217500 +H 0.17982800 1.97118800 -0.00861200 +H 1.77701400 -2.13146300 0.06793600 +H -0.60144000 -1.68070800 1.45879300 +H -2.02405200 0.48923300 2.19276200 +H -3.16353100 1.45521100 0.07323600 +H -2.65544000 -0.53483700 -1.70142500 +H -1.50490100 0.77752500 -1.90204600 +H -0.59705600 -1.82579200 -1.19375900 +""", +) + +entry( + index = 192, + label = "C10H10_14", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u1 p0 c0 {4,S} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.42288,0.0802922,-2.62825e-05,-1.88271e-08,1.13113e-11,47649.2,37.49], Tmin=(200,'K'), Tmax=(1057.36,'K')), + NASAPolynomial(coeffs=[12.3891,0.052365,-2.65366e-05,6.47254e-09,-6.1437e-13,42945.7,-42.2249], Tmin=(1057.36,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (392.702,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 10} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.10415500 1.14543700 0.18001300 +H 0.21483300 0.06846600 0.17844900 +H 1.00800200 1.73704400 0.26677600 +C -1.12648800 1.75084400 0.06445200 +C -1.39047400 3.11987400 0.06564800 +C -2.85506700 3.42941400 -0.10072200 +C -3.41567700 2.08861600 -0.50539100 +C -4.47088900 1.81242600 -1.32057200 +C -4.65907400 0.50434300 -1.83386000 +C -3.66655100 -0.48801000 -1.62141200 +C -2.58164800 -0.26170200 -0.82601800 +C -2.47157700 1.00694700 -0.03388500 +H -0.63186300 3.88262500 0.19431000 +H -3.28999000 3.79402200 0.84725900 +H -3.05276900 4.21257300 -0.84212400 +H -5.13547500 2.60974700 -1.64137000 +H -5.50893300 0.28956500 -2.46996900 +H -3.76507800 -1.44164900 -2.13031200 +H -1.82741100 -1.02892800 -0.68943400 +H -2.73571600 0.75285400 1.01645300 +""", +) + +entry( + index = 193, + label = "C10H10_15", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {7,D} +4 C u0 p0 c0 {1,S} {9,D} {15,S} +5 C u0 p0 c0 {1,S} {10,D} {16,S} +6 C u0 p0 c0 {2,S} {8,D} {14,S} +7 C u0 p0 c0 {3,D} {8,S} {18,S} +8 C u0 p0 c0 {6,D} {7,S} {17,S} +9 C u0 p0 c0 {4,D} {10,S} {19,S} +10 C u0 p0 c0 {5,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.32635,0.0809533,-3.26254e-05,-1.14769e-08,8.83052e-12,33512.9,37.216], Tmin=(200,'K'), Tmax=(1052.77,'K')), + NASAPolynomial(coeffs=[11.7043,0.0519516,-2.59377e-05,6.22032e-09,-5.80248e-13,29211.6,-37.5931], Tmin=(1052.77,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (275.271,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 10} +1D rotors: +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 11.59 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.10401000 1.48356000 -0.01042800 +C 1.14899300 1.97343800 0.00920300 +C 2.12458600 0.82767000 0.01307200 +C 1.23387900 -0.39382800 -0.00736600 +C -0.05124100 0.01749700 -0.02070200 +C 1.74364000 -1.81130500 -0.01125800 +C 2.63711800 -2.17141100 -1.18224700 +C 3.79294200 -2.68536200 -0.72730300 +C 3.77462600 -2.69599900 0.74293000 +C 2.60774400 -2.18843600 1.17631800 +H -1.01822800 2.06358100 -0.01779100 +H 1.43926100 3.01516200 0.02057000 +H 2.79624800 0.85409700 -0.85434400 +H 2.77410700 0.84096700 0.89749400 +H -0.92062000 -0.62899100 -0.03656000 +H 0.86867700 -2.47961900 -0.02698400 +H 2.34349100 -2.02932900 -2.21340200 +H 4.61480300 -3.04670600 -1.33253900 +H 4.58127700 -3.06609000 1.36315700 +H 2.28860600 -2.06098500 2.20179000 +""", +) + +entry( + index = 194, + label = "C10H10_16", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {17,S} +5 C u0 p0 c0 {1,S} {10,D} {14,S} +6 C u0 p0 c0 {1,S} {9,D} {15,S} +7 C u0 p0 c0 {2,S} {8,D} {16,S} +8 C u0 p0 c0 {3,S} {7,D} {20,S} +9 C u0 p0 c0 {6,D} {10,S} {18,S} +10 C u0 p0 c0 {5,D} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.41543,0.0820851,-3.44567e-05,-1.03671e-08,8.59023e-12,33220.1,37.9718], Tmin=(200,'K'), Tmax=(1053.89,'K')), + NASAPolynomial(coeffs=[12.1862,0.0512457,-2.55483e-05,6.12857e-09,-5.72583e-13,28777.4,-39.7153], Tmin=(1053.89,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (272.789,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 10} +1D rotors: +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 13.98 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.05582500 1.40238100 0.12073900 +C 1.30832100 1.94866700 0.09653500 +C 2.18877300 0.93973800 -0.02697900 +C 1.44552000 -0.37897700 -0.08043400 +C -0.00019200 0.06316600 0.01147000 +C 1.76289100 -1.22050600 -1.29180700 +C 1.55002800 -0.77156200 -2.68037600 +C 1.93048100 -1.74183500 -3.52901100 +C 2.43099700 -2.92193700 -2.73981300 +C 2.27401000 -2.46796100 -1.31466000 +H -0.95358700 1.99999500 0.21654500 +H 1.54811800 3.00179400 0.17212300 +H 3.26637500 1.01249700 -0.07957100 +H 1.69573900 -0.96455600 0.81677400 +H -0.83146500 -0.62815400 -0.00752600 +H 1.14729900 0.19776100 -2.94465900 +H 1.89500500 -1.70897800 -4.60958300 +H 1.85206400 -3.83163500 -2.95081000 +H 3.47447100 -3.16475200 -2.98371500 +H 2.53797700 -3.06878800 -0.45416200 +""", +) + +entry( + index = 195, + label = "C10H10_17", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,D} +4 C u0 p0 c0 {2,S} {3,S} {8,D} +5 C u0 p0 c0 {1,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 C u0 p0 c0 {3,D} {9,S} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,D} {7,S} {17,S} +10 C u0 p0 c0 {6,D} {8,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.41408,0.0803001,-2.73028e-05,-1.77798e-08,1.09791e-11,29641.6,36.1852], Tmin=(200,'K'), Tmax=(1057.87,'K')), + NASAPolynomial(coeffs=[12.4823,0.0517735,-2.6272e-05,6.41197e-09,-6.08597e-13,24934.5,-43.8714], Tmin=(1057.87,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (242.986,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 10} +1D rotors: +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 28.09 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.05074100 1.45773000 0.01050500 +C 1.21288300 1.92521300 0.00206100 +C 2.16671900 0.76120200 -0.01282300 +C 1.25482100 -0.44985300 -0.01151800 +C -0.03126600 -0.00063600 0.00225000 +C 1.71759200 -1.81426200 -0.02304900 +C 3.00365800 -2.26344000 -0.03611700 +C 3.02323200 -3.72179900 -0.04463500 +C 1.75958100 -4.18932000 -0.03702800 +C 0.80571800 -3.02531500 -0.02255000 +H -0.95262200 2.05664500 0.02170900 +H 1.52317000 2.96100400 0.00506400 +H 2.81612500 0.77783100 -0.89685000 +H 2.83170800 0.76806200 0.85967000 +H -0.91801500 -0.62175500 0.00658500 +H 3.89038500 -1.64227300 -0.03975900 +H 3.92513900 -4.32066900 -0.05537800 +H 1.44928900 -5.22510500 -0.04038900 +H 0.15571000 -3.04217600 0.86103400 +H 0.14130400 -3.03199500 -0.89548200 +""", +) + +entry( + index = 196, + label = "C10H10_18", + molecule = +""" +1 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {16,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 C u0 p0 c0 {1,S} {9,D} {17,S} +8 C u0 p0 c0 {4,S} {10,D} {20,S} +9 C u0 p0 c0 {7,D} {10,S} {18,S} +10 C u0 p0 c0 {8,D} {9,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.82611,0.0713966,-9.79758e-06,-3.06178e-08,1.43498e-11,30089.7,34.4152], Tmin=(200,'K'), Tmax=(1055.2,'K')), + NASAPolynomial(coeffs=[9.81785,0.0559345,-2.85835e-05,7.0068e-09,-6.66476e-13,26035.8,-29.9508], Tmin=(1055.2,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (246.985,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 10} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.44383000 -0.00908600 -0.43938500 +C 1.91862400 1.27312100 0.01685800 +C 0.63517300 1.61335100 0.26679400 +C -0.53812900 0.76684700 0.13058200 +C -1.80645100 1.19920700 -0.08165800 +C -2.72233500 0.02324700 -0.24855200 +C -1.80090100 -1.15080800 -0.06732000 +C -0.54782000 -0.71583400 0.15943800 +C 0.65991400 -1.53802500 0.51742100 +C 1.90698200 -1.22767000 -0.27521600 +H 3.39332000 0.04960300 -0.96622500 +H 2.65584800 2.06843300 0.09096200 +H 0.43448400 2.65022300 0.52337700 +H -2.12093100 2.23135900 -0.16516000 +H -3.54126100 0.02470500 0.48460000 +H -3.20385100 0.02369300 -1.23658500 +H -2.12591000 -2.18297000 -0.08414300 +H 0.88086700 -1.36220100 1.58180300 +H 0.41478500 -2.59877400 0.42759100 +H 2.43306100 -2.07712200 -0.70068300 +""", +) + +entry( + index = 197, + label = "C10H10_19", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {6,S} {14,S} +3 C u0 p0 c0 {1,S} {7,D} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {18,S} +5 C u0 p0 c0 {6,D} {9,S} {12,S} +6 C u0 p0 c0 {2,S} {5,D} {13,S} +7 C u0 p0 c0 {3,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u0 p0 c0 {5,S} {10,D} {11,S} +10 C u0 p0 c0 {9,D} {19,S} {20,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.89157,0.0883178,-4.36593e-05,-4.95747e-09,7.38486e-12,37007,39.3974], Tmin=(200,'K'), Tmax=(1061.72,'K')), + NASAPolynomial(coeffs=[14.2883,0.0492916,-2.48297e-05,6.01638e-09,-5.67072e-13,31910.5,-51.3358], Tmin=(1061.72,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (304.025,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 5, 'C-H': 10} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 36.14 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.01341900 1.48180900 0.00898000 +C 0.00104500 0.14123500 0.00069900 +C 1.18861700 -0.68178500 -0.01335500 +C 1.18090300 -2.03607700 -0.02170700 +C 2.37441800 -2.83198900 -0.03563700 +C 2.43491900 -4.19167300 -0.04446400 +C 1.33148200 -5.15931300 -0.04190700 +C 1.87140200 -6.40256800 -0.05372700 +C 3.33635300 -6.29078500 -0.06431100 +C 3.67195800 -4.97825300 -0.05875800 +H 0.94440700 2.03966100 0.00545000 +H -0.90337200 2.05826200 0.01951600 +H -0.95315300 -0.38130100 0.00464600 +H 2.14527100 -0.16212600 -0.01732100 +H 0.22537800 -2.55319400 -0.01774000 +H 3.31603600 -2.28615300 -0.03944100 +H 0.27995200 -4.91421900 -0.03227000 +H 1.32542300 -7.33660100 -0.05527900 +H 4.01841800 -7.13013000 -0.07471600 +H 4.66601600 -4.55380000 -0.06375800 +""", +) + +entry( + index = 198, + label = "C10H10_20", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {7,S} {8,B} +5 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 C u0 p0 c0 {4,S} {5,D} {19,S} +8 C u0 p0 c0 {4,B} {9,B} {20,S} +9 C u0 p0 c0 {8,B} {10,B} {16,S} +10 C u0 p0 c0 {6,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.44798,0.0651601,3.12389e-06,-4.04351e-08,1.69184e-11,12468.5,32.5827], Tmin=(200,'K'), Tmax=(1062.1,'K')), + NASAPolynomial(coeffs=[8.42515,0.0584144,-3.0336e-05,7.54934e-09,-7.27391e-13,8654.42,-23.7263], Tmin=(1062.1,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (100.632,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 10} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.04655500 1.39970800 -0.04668100 +C 1.14043600 2.12575400 0.00273800 +C 2.36389500 1.45481700 0.03749800 +C 2.41824200 0.06417000 0.02927600 +C 3.72828700 -0.69445500 -0.01581900 +C 3.65393000 -2.03815000 0.72324500 +C 2.39699200 -2.78944900 0.36245000 +C 1.27787500 -2.13886000 0.02135300 +C 1.21589300 -0.67353200 -0.00941700 +C -0.00552900 0.00818800 -0.05364700 +H -1.00034700 1.91444600 -0.07753400 +H 1.11707700 3.20974800 0.01215900 +H 3.28851400 2.02322600 0.06750500 +H 3.97175500 -0.89130100 -1.06953300 +H 4.53896700 -0.07885300 0.38313800 +H 4.53985200 -2.63760300 0.49454100 +H 3.67034100 -1.87268800 1.81095100 +H 2.40181300 -3.87259200 0.43211200 +H 0.36597900 -2.68696300 -0.19620000 +H -0.92900700 -0.56150100 -0.08543600 +""", +) + +entry( + index = 199, + label = "C10H10_21", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {9,D} {15,S} +5 C u0 p0 c0 {2,S} {8,D} {14,S} +6 C u0 p0 c0 {3,S} {10,D} {19,S} +7 C u0 p0 c0 {3,D} {8,S} {20,S} +8 C u0 p0 c0 {5,D} {7,S} {16,S} +9 C u0 p0 c0 {4,D} {10,S} {17,S} +10 C u0 p0 c0 {6,D} {9,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.64181,0.0680772,-2.40773e-06,-3.65068e-08,1.59436e-11,27887.5,33.373], Tmin=(200,'K'), Tmax=(1060.23,'K')), + NASAPolynomial(coeffs=[9.23416,0.0571407,-2.95147e-05,7.31202e-09,-7.02128e-13,23889.8,-27.7105], Tmin=(1060.23,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (228.743,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 10} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.42476400 0.75328200 0.03964600 +C -2.48100200 -0.58576600 -0.07835100 +C -1.22217500 -1.39256300 -0.26611500 +C -0.01424700 -0.70471900 0.38746100 +C 1.28583800 -1.40723700 0.09113400 +C 2.43102700 -0.73262800 -0.08935800 +C 2.45408800 0.72261600 -0.08822000 +C 1.30676300 1.43762200 -0.02487100 +C 0.02131300 0.79078900 0.07924700 +C -1.15721000 1.45772800 -0.01060600 +H -3.33890900 1.33280900 0.11796800 +H -3.43769900 -1.09492700 -0.13221100 +H -1.33491900 -2.39664800 0.15368600 +H -1.03648500 -1.53273300 -1.34524000 +H -0.17523300 -0.77268000 1.48206500 +H 1.27367200 -2.49311900 0.07783800 +H 3.36071500 -1.26537900 -0.25954500 +H 3.40721500 1.22888500 -0.19261200 +H 1.32822600 2.52065700 -0.09931600 +H -1.15991500 2.53711300 -0.12729900 +""", +) + +entry( + index = 200, + label = "C10H10_22", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,B} {7,B} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {3,B} {4,S} {8,B} +6 C u0 p0 c0 {1,S} {4,D} {16,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.83037,0.0730821,-1.69272e-05,-2.34726e-08,1.21245e-11,11667.4,33.8025], Tmin=(200,'K'), Tmax=(1047.65,'K')), + NASAPolynomial(coeffs=[9.54862,0.0551622,-2.78172e-05,6.71377e-09,-6.28502e-13,7882.31,-28.3098], Tmin=(1047.65,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (93.8592,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 10} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 7.37 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02801100 1.51440400 0.03670800 +C -0.01599500 0.01775800 0.00459900 +C -0.03985400 -0.78130600 -1.07985300 +C -0.01597000 -2.23942600 -0.69320200 +C 0.02610800 -2.17920100 0.81499800 +C 0.06151700 -3.19217400 1.76045300 +C 0.09630900 -2.85037800 3.11661500 +C 0.09551700 -1.51192100 3.51148400 +C 0.06008100 -0.48836800 2.56286100 +C 0.02534100 -0.82759400 1.21105600 +H 0.86241200 1.90497800 0.54124900 +H -0.05857800 1.93302400 -0.97088400 +H -0.89684100 1.89006800 0.58810000 +H -0.07202500 -0.44124800 -2.10760100 +H -0.90047800 -2.77642500 -1.05908200 +H 0.85560800 -2.76116600 -1.10880600 +H 0.06224900 -4.23541000 1.46084700 +H 0.12404300 -3.63196800 3.86766700 +H 0.12280500 -1.26529900 4.56720900 +H 0.05979200 0.54945100 2.87866200 +""", +) + +entry( + index = 201, + label = "C10H10_23", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,D} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {16,S} +5 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {3,D} {7,S} {14,S} +7 C u0 p0 c0 {4,D} {6,S} {15,S} +8 C u0 p0 c0 {2,D} {17,S} {18,S} +9 C u0 p0 c0 {10,D} {19,S} {20,S} +10 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.43925,0.0969807,-7.86673e-05,3.32574e-08,-5.72166e-12,46340,37.2071], Tmin=(200,'K'), Tmax=(1343.02,'K')), + NASAPolynomial(coeffs=[14.8286,0.0455496,-2.12231e-05,4.74174e-09,-4.13407e-13,41701.9,-51.1924], Tmin=(1343.02,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (382.218,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 5, 'C-H': 10} +1D rotors: +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 13.60 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.80796300 -0.18895900 -0.10102200 +C -2.52702100 -0.23418700 -0.34189700 +C -1.24388200 -0.27189400 -0.56812300 +C -0.17283700 -0.09541500 0.51312400 +C 0.55314500 -1.41523200 0.66419300 +C 1.78090400 -1.60950100 0.16522800 +C 2.51218300 -0.52238000 -0.47603200 +C 2.03038900 0.73652700 -0.47506000 +C 0.75612500 1.06833100 0.15261200 +C 0.39517500 2.33997100 0.38296100 +H -4.36785900 -1.08215400 0.16046900 +H -4.36311100 0.74267300 -0.16025700 +H -0.87768700 -0.45399700 -1.57583800 +H -0.69149300 0.13994400 1.44580500 +H 0.00314300 -2.22337600 1.13414900 +H 2.25628900 -2.58179800 0.23975700 +H 3.47655300 -0.73699300 -0.92326700 +H 2.60763100 1.54856400 -0.90569500 +H 1.02817800 3.16712000 0.08085000 +H -0.54026200 2.58785400 0.87174400 +""", +) + +entry( + index = 202, + label = "C10H10_24", + molecule = +""" +1 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {7,S} {8,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,D} {9,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {1,S} {3,D} {16,S} +6 C u0 p0 c0 {1,S} {4,D} {17,S} +7 C u0 p0 c0 {2,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,D} {18,S} +9 C u0 p0 c0 {3,S} {7,D} {19,S} +10 C u0 p0 c0 {4,S} {8,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.77928,0.0709541,-9.37065e-06,-3.06602e-08,1.43104e-11,30240.9,33.033], Tmin=(200,'K'), Tmax=(1053.41,'K')), + NASAPolynomial(coeffs=[9.48233,0.0563901,-2.87857e-05,7.03893e-09,-6.67442e-13,26303.8,-29.3098], Tmin=(1053.41,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (248.272,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 10} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.09310300 1.46455100 -0.10183100 +C 0.87468500 2.38360400 -0.21719200 +C 2.31733100 2.21251000 -0.23012800 +C 3.20570300 3.22681800 -0.35223100 +C 4.60929700 2.69844200 -0.32777600 +C 4.39675600 1.22164900 -0.17300800 +C 3.07401900 0.93864600 -0.11613300 +C 2.52769800 -0.39926000 0.03193900 +C 1.25038800 -0.79712200 0.10063900 +C -0.03817600 -0.02816200 0.05121800 +H -1.11414900 1.84037700 -0.11866300 +H 0.55174700 3.41737600 -0.31690100 +H 2.95447300 4.27470300 -0.45401200 +H 5.16218900 2.94467600 -1.24571000 +H 5.19853000 3.12222800 0.49809900 +H 5.19847200 0.49666600 -0.11606900 +H 3.28234500 -1.17996500 0.09448400 +H 1.08829500 -1.86721600 0.21330200 +H -0.60887200 -0.28583500 0.95810800 +H -0.64883900 -0.46320600 -0.75633700 +""", +) + +entry( + index = 203, + label = "C10H10_25", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {7,B} +4 C u0 p0 c0 {2,S} {3,B} {8,B} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {16,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {4,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,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 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.47521,0.0658007,1.53144e-06,-3.90842e-08,1.65474e-11,14044.9,32.5982], Tmin=(200,'K'), Tmax=(1059.42,'K')), + NASAPolynomial(coeffs=[8.40115,0.058363,-3.02038e-05,7.48284e-09,-7.17658e-13,10277,-23.5261], Tmin=(1059.42,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (113.734,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 10} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.03252400 1.48476300 0.21678700 +C 1.06660400 2.23300500 0.21016300 +C 2.41818500 1.72718900 -0.20207700 +C 2.44153700 0.26817900 -0.61257500 +C 3.65521800 -0.30790000 -1.00960500 +C 3.73266100 -1.63942700 -1.39501900 +C 2.57954100 -2.42448600 -1.38825400 +C 1.37220000 -1.86225700 -0.99590000 +C 1.28425600 -0.51970100 -0.60571200 +C -0.06131800 0.03979500 -0.18788700 +H -0.97768600 1.92121400 0.52789500 +H 1.00968900 3.27395800 0.51637700 +H 2.80061600 2.34329800 -1.02800000 +H 3.13125300 1.88492300 0.61921700 +H 4.55188000 0.30504400 -1.01374300 +H 4.68314200 -2.06412100 -1.69828000 +H 2.62387300 -3.46604200 -1.68648100 +H 0.47320700 -2.47176900 -0.98941300 +H -0.46401800 -0.56172700 0.63903300 +H -0.78059700 -0.09353900 -1.00821300 +""", +) + +entry( + index = 204, + label = "C10H10_26", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {3,S} {10,D} {18,S} +7 C u0 p0 c0 {3,D} {9,S} {19,S} +8 C u0 p0 c0 {5,D} {10,S} {16,S} +9 C u0 p0 c0 {4,D} {7,S} {20,S} +10 C u0 p0 c0 {6,D} {8,S} {17,S} +11 H u0 p0 c0 {1,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 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.70186,0.0689981,-4.31405e-06,-3.50677e-08,1.55656e-11,30501,33.9782], Tmin=(200,'K'), Tmax=(1059.89,'K')), + NASAPolynomial(coeffs=[9.50012,0.0566483,-2.91893e-05,7.21881e-09,-6.92354e-13,26445.5,-28.6461], Tmin=(1059.89,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (250.446,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 10} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.00621400 1.36914900 0.17270100 +C 0.99065800 2.35522800 -0.21815000 +C 2.20527600 2.17133400 -0.78936800 +C 2.78068100 0.93332100 -1.23902600 +C 4.06478400 0.74340900 -1.65210500 +C 4.27212700 -0.65472800 -2.00285800 +C 3.12170300 -1.33367800 -1.82343900 +C 2.03940100 -0.38360900 -1.37062800 +C 1.24626300 -0.85024200 -0.14259000 +C 0.08113400 0.02750200 0.23306000 +H -0.94132700 1.80083100 0.52111600 +H 0.71979100 3.38034400 0.01842800 +H 2.82519800 3.05308800 -0.93236600 +H 4.82599500 1.51246600 -1.70393200 +H 5.21085400 -1.06777000 -2.34961600 +H 2.95560300 -2.38824600 -2.00050000 +H 1.32224900 -0.26518700 -2.19991900 +H 0.87003200 -1.85891400 -0.34255300 +H 1.92918000 -0.95438200 0.71357800 +H -0.77917700 -0.49890500 0.63846700 +""", +) + +entry( + index = 205, + label = "C10H10_27", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 C u0 p0 c0 {3,D} {5,S} {16,S} +7 C u0 p0 c0 {4,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {9,B} {17,S} +9 C u0 p0 c0 {8,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.7925,0.0725384,-1.58885e-05,-2.42195e-08,1.23173e-11,11936.4,33.8982], Tmin=(200,'K'), Tmax=(1047.24,'K')), + NASAPolynomial(coeffs=[9.35321,0.0554833,-2.80084e-05,6.76245e-09,-6.32977e-13,8202.75,-27.0684], Tmin=(1047.24,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (96.1147,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 10} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 6.20 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02210800 1.47632400 0.03701600 +C -0.00187700 -0.01711500 -0.02571000 +C -0.04093500 -0.79835100 -1.12304300 +C -0.00118100 -2.21221600 -0.74507400 +C -0.01853600 -3.37456100 -1.51396500 +C 0.03091000 -4.60977800 -0.86502700 +C 0.09676500 -4.68327700 0.52673200 +C 0.11439400 -3.51695300 1.30041000 +C 0.06548000 -2.28898300 0.66120900 +C 0.06901200 -0.88447900 1.21674400 +H 0.87565200 1.86664300 0.53054300 +H -0.07692100 1.91644600 -0.96076900 +H -0.88014800 1.83938700 0.61485700 +H -0.09402900 -0.44081300 -2.14471100 +H -0.06921300 -3.32460900 -2.59649800 +H 0.01819200 -5.52358100 -1.44901400 +H 0.13447500 -5.65175100 1.01280000 +H 0.16538400 -3.58162200 2.38273400 +H 0.97194200 -0.67294200 1.80378200 +H -0.78315800 -0.70018100 1.88347500 +""", +) + +entry( + index = 206, + label = "C10H10_28", + molecule = +""" +1 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {9,D} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {15,S} +7 C u0 p0 c0 {1,S} {8,D} {17,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {3,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {18,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.78186,0.0706376,-8.18429e-06,-3.18817e-08,1.46921e-11,29713.7,33.8565], Tmin=(200,'K'), Tmax=(1055.9,'K')), + NASAPolynomial(coeffs=[9.66669,0.0561989,-2.87721e-05,7.06596e-09,-6.73193e-13,25683.2,-29.636], Tmin=(1055.9,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (243.877,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 10} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.93614100 -1.06850200 0.39573000 +C -1.93178700 1.13874800 0.48152200 +C 0.47990600 -0.66514900 0.20806600 +C 0.45732000 0.75671600 -0.14200500 +C -0.62004700 1.57305300 -0.12113100 +C -2.49305400 -0.01886600 -0.30695700 +C 2.68614700 0.13387600 -0.12701300 +C 1.84690600 1.13041500 -0.44161600 +C -0.55533600 -1.53706700 0.10127700 +C -1.88371800 -1.21806100 -0.37501500 +H -1.77148900 0.82689900 1.52322300 +H -2.63962500 1.96915600 0.49732700 +H 2.18268300 -1.99028500 -0.14190200 +H 2.17690200 -1.24973700 1.45285100 +H -3.43551800 0.12462700 -0.82705800 +H -0.53039400 2.58638400 -0.50205300 +H 3.76606100 0.17377400 -0.19269400 +H -2.40655900 -2.02725000 -0.87945300 +H 2.13341500 2.10883000 -0.80751300 +H -0.33396200 -2.59400800 0.23297100 +""", +) + +entry( + index = 207, + label = "C10H10_29", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {1,S} {10,D} {16,S} +7 C u0 p0 c0 {2,S} {8,D} {17,S} +8 C u0 p0 c0 {3,S} {7,D} {20,S} +9 C u0 p0 c0 {4,S} {5,D} {18,S} +10 C u0 p0 c0 {4,S} {6,D} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,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 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.82735,0.071185,-8.97014e-06,-3.14504e-08,1.46033e-11,28254.9,33.9403], Tmin=(200,'K'), Tmax=(1056.88,'K')), + NASAPolynomial(coeffs=[9.90825,0.0559057,-2.86373e-05,7.04011e-09,-6.71575e-13,24147,-31.025], Tmin=(1056.88,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (231.722,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 10} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.90578200 1.13656900 0.17646400 +C -2.36130000 0.02371300 0.51672900 +C 0.48469900 0.67295500 -0.05302100 +C 0.46965600 -0.70870300 -0.04811200 +C -1.94358900 -1.21705700 -0.23473400 +C 2.67748000 -0.14478200 0.32370200 +C -1.90960600 1.24501400 -0.24509400 +C -0.60365400 1.54212400 -0.41124700 +C -0.65030600 -1.55264800 -0.40109400 +C 1.84073700 -1.18662300 0.18045000 +H 1.98956700 1.77241700 1.06808400 +H 2.27233300 1.74148200 -0.66369700 +H -3.44236700 0.03877400 0.66467200 +H -1.89004500 0.02097700 1.50926400 +H -2.71848800 -1.86013400 -0.64118400 +H 3.73910100 -0.19122100 0.52499700 +H -2.66485000 1.90811300 -0.65584600 +H -0.41307700 -2.50573700 -0.86776400 +H 2.11001300 -2.23470600 0.23185100 +H -0.34319400 2.49202300 -0.87303800 +""", +) + +entry( + index = 208, + label = "C10H10_30", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {2,S} {4,B} {7,B} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 C u0 p0 c0 {3,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.75549,0.0701425,-7.12336e-06,-3.27146e-08,1.49148e-11,15733.6,34.2074], Tmin=(200,'K'), Tmax=(1056.82,'K')), + NASAPolynomial(coeffs=[9.60051,0.0563101,-2.88633e-05,7.09858e-09,-6.77282e-13,11705.5,-28.9077], Tmin=(1056.82,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (127.648,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 4, 'C-H': 10} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -1.19810600 -1.24075900 -0.15494700 +C -1.19810500 1.24083100 -0.15445800 +C -2.07421800 0.00000800 -0.01129900 +C 0.21135900 -0.69927300 -0.05833000 +C 0.21136000 0.69930500 -0.05805400 +C 1.40988500 -1.40334400 0.01472400 +C 1.40988500 1.40334600 0.01527700 +C 2.61090200 -0.69792200 0.08981500 +C 2.61090200 0.69789400 0.09009000 +C -3.37871300 -0.00004200 0.24127100 +H -1.36383000 -1.72679400 -1.12558200 +H -1.42038100 -1.98864600 0.61243800 +H -1.42038000 1.98841500 0.61322100 +H -1.36382900 1.72724800 -1.12490100 +H 1.41420100 -2.48863700 0.01699900 +H 3.55007600 -1.23652200 0.15107100 +H 3.55007700 1.23647000 0.15155800 +H 1.41420300 2.48863800 0.01798000 +H -3.93768500 -0.92372200 0.34884800 +H -3.93768500 0.92359600 0.34921200 +""", +) + +entry( + index = 209, + label = "C10H10_31", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,D} +4 C u0 p0 c0 {2,S} {3,S} {8,D} +5 C u0 p0 c0 {1,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 C u0 p0 c0 {3,D} {10,S} {18,S} +8 C u0 p0 c0 {4,D} {9,S} {20,S} +9 C u0 p0 c0 {5,D} {8,S} {17,S} +10 C u0 p0 c0 {6,D} {7,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.72548,0.06995,-7.09459e-06,-3.25186e-08,1.48271e-11,28159.5,33.616], Tmin=(200,'K'), Tmax=(1054.77,'K')), + NASAPolynomial(coeffs=[9.32759,0.0567067,-2.90379e-05,7.12356e-09,-6.77478e-13,24232.8,-27.859], Tmin=(1054.77,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (230.985,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 10} + +External symmetry: 2, optical isomers: 2 + +Geometry: +C 1.36668700 1.40338400 0.29196400 +C -1.36667700 -1.40335400 0.29210500 +C 0.02225300 0.73203400 0.09517000 +C -0.02224800 -0.73201900 0.09522700 +C 2.53844400 0.55154200 -0.12259900 +C -2.53844400 -0.55154500 -0.12249600 +C -1.11924700 1.43087300 -0.11175100 +C 1.11924700 -1.43087500 -0.11166800 +C 2.40582800 -0.77158300 -0.28625400 +C -2.40583200 0.77156700 -0.28625600 +H 1.38475200 2.36790300 -0.22568600 +H 1.49075900 1.64828600 1.36125700 +H -1.49072400 -1.64817300 1.36142000 +H -1.38475400 -2.36791400 -0.22546900 +H 3.50311700 1.03504200 -0.23521400 +H -3.50311900 -1.03505400 -0.23505100 +H 3.26396300 -1.37987200 -0.55251700 +H -1.08199900 2.51377200 -0.18325000 +H -3.26397300 1.37983600 -0.55254500 +H 1.08199700 -2.51377900 -0.18308300 +""", +) + +entry( + index = 210, + label = "C10H10_32", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {5,S} {10,D} +5 C u0 p0 c0 {3,B} {4,S} {7,B} +6 C u0 p0 c0 {3,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.72169,0.0696233,-6.19191e-06,-3.33867e-08,1.509e-11,14270.6,34.3183], Tmin=(200,'K'), Tmax=(1057,'K')), + NASAPolynomial(coeffs=[9.49969,0.0563976,-2.89167e-05,7.11681e-09,-6.79601e-13,10265,-28.167], Tmin=(1057,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (115.5,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 7, 'C-H': 10} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.09117100 0.90947600 -0.20447900 +C 0.88175000 1.82671500 0.11288400 +C -0.30733800 0.89391400 0.03709400 +C 1.58317300 -0.51530400 -0.01073200 +C 0.11097900 -0.44407500 -0.01196500 +C -1.66242700 1.20958100 0.04496700 +C -0.83204200 -1.47447500 -0.05234400 +C -2.60077900 0.17896000 0.00235400 +C -2.18631600 -1.15564000 -0.04507100 +C 2.34180100 -1.60299300 0.14520300 +H 2.39257400 1.04201400 -1.24913800 +H 2.96467600 1.12500500 0.41355600 +H 0.96453000 2.24955900 1.12075700 +H 0.79949300 2.66928600 -0.57866500 +H -1.98892400 2.24383500 0.08286500 +H -3.65963200 0.41291300 0.00259400 +H -2.92692800 -1.94673800 -0.08278000 +H -0.51603500 -2.51081500 -0.10049300 +H 1.90829700 -2.58777400 0.27864800 +H 3.42430400 -1.54274400 0.14721300 +""", +) + +entry( + index = 211, + label = "C10H11_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {12,S} +5 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {20,S} +7 C u1 p0 c0 {2,S} {10,S} {17,S} +8 C u0 p0 c0 {4,S} {10,D} {18,S} +9 C u0 p0 c0 {5,S} {6,D} {19,S} +10 C u0 p0 c0 {7,S} {8,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.78188,0.0678535,7.73733e-06,-4.7108e-08,1.91087e-11,39716.7,34.7055], Tmin=(200,'K'), Tmax=(1077.23,'K')), + NASAPolynomial(coeffs=[9.43916,0.0615172,-3.2635e-05,8.3227e-09,-8.2113e-13,35249.3,-29.779], Tmin=(1077.23,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (326.957,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 10, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.40135600 1.31564800 -0.16042500 +H -0.63076600 0.34806200 -0.58778000 +C -1.31708400 2.15421700 0.46535500 +C -0.71756400 3.32113500 0.92541100 +C 0.73807700 3.31157800 0.57735600 +C 0.96869300 1.92642500 -0.11921500 +C 1.54577400 2.64904200 -1.39718900 +C 0.77011700 2.57186700 -2.73115200 +C -0.07154500 3.82927600 -2.71949300 +C 0.16644700 4.60851300 -1.66435100 +C 1.21498800 4.03449100 -0.75428100 +H -2.37061700 1.92542000 0.58035200 +H -1.22587400 4.12990600 1.43413600 +H 1.39260700 3.54276600 1.42231600 +H 1.70339800 1.26364000 0.34960300 +H 2.60988200 2.44518300 -1.52312600 +H 1.44478900 2.55435200 -3.59597200 +H 0.15160500 1.67037500 -2.80190200 +H -0.78663000 4.05523100 -3.50334800 +H -0.33143400 5.55215800 -1.47015200 +H 2.05221300 4.71882200 -0.58767500 +""", +) + +entry( + index = 212, + label = "C10H11_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {13,S} +4 C u1 p0 c0 {3,S} {7,S} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {15,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 C u0 p0 c0 {4,S} {6,D} {19,S} +8 C u0 p0 c0 {5,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {17,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.74655,0.0972345,-4.97854e-05,-5.73338e-09,8.6476e-12,47166.6,42.7242], Tmin=(200,'K'), Tmax=(1071.59,'K')), + NASAPolynomial(coeffs=[18.5118,0.0462563,-2.33695e-05,5.79275e-09,-5.64477e-13,40552.8,-74.7997], Tmin=(1071.59,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (387.982,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (498.868,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 32.97 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 20.59 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.00185600 1.44734300 -0.27241200 +C -0.03881100 0.14693100 0.04453200 +C -1.22485700 -0.68697600 -0.01457200 +C -1.24338500 -1.99322900 0.30600900 +C -2.43957800 -2.83244700 0.24452700 +C -2.44419500 -4.32582900 -0.18830500 +C -1.17254500 -5.07641500 -0.12874600 +H -0.64851500 -5.45657400 -0.99483800 +C -0.74754200 -5.16963100 1.19440400 +C -1.65839000 -4.54591400 2.04375000 +C -2.76530800 -3.97471300 1.24844200 +H 0.91432700 2.02181400 -0.20982600 +H -0.89019400 1.97542700 -0.60479000 +H 0.87627700 -0.34259400 0.37310300 +H -2.14442900 -0.20390900 -0.34186200 +H -0.32100300 -2.46588400 0.63146100 +H -3.33205000 -2.30783300 -0.08329800 +H -3.20837900 -4.59259700 -0.90960000 +H 0.17934500 -5.62981000 1.51416100 +H -1.56851400 -4.45295400 3.11732800 +H -3.77760000 -3.96990400 1.63655200 +""", +) + +entry( + index = 213, + label = "C10H11_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u1 p0 c0 {4,S} {10,S} {21,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {7,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,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 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.22535,0.0769941,-1.57634e-05,-2.75278e-08,1.37659e-11,35240.3,39.7333], Tmin=(200,'K'), Tmax=(1053.6,'K')), + NASAPolynomial(coeffs=[10.702,0.0570651,-2.88909e-05,7.03809e-09,-6.66811e-13,30898.4,-30.9868], Tmin=(1053.6,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (289.612,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} +1D rotors: +pivots: [6, 7], dihedral: [1, 6, 7, 8], rotor symmetry: 2, max scan energy: 3.71 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.13047000 1.05130900 -0.03943000 +H -0.13661300 -0.02829100 -0.08740900 +C -1.21408400 1.87168700 -0.00167400 +C -0.73100200 3.25870900 0.05951900 +C 0.65190900 3.24171800 0.05712400 +C 1.07153500 1.88954600 -0.00366000 +C 2.47700700 1.39461000 -0.03030300 +C 2.85528700 0.44809800 1.15773500 +C 3.82632500 -0.52415400 0.53310100 +C 3.82398900 -0.45468700 -0.79581000 +C 2.85080100 0.57737500 -1.31211000 +H -2.25408400 1.57688900 -0.01345800 +H -1.36422700 4.13514900 0.09907100 +H 1.30931200 4.09844000 0.09424300 +H 3.14909200 2.25623700 0.01339800 +H 3.28004900 1.01166500 1.99376400 +H 1.97648800 -0.07665900 1.55238400 +H 4.41659900 -1.21878600 1.12021900 +H 4.41222600 -1.08407200 -1.45422000 +H 1.97050400 0.09599200 -1.75569100 +H 3.27243800 1.22482500 -2.08669400 +""", +) + +entry( + index = 214, + label = "C10H11_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 C u1 p0 c0 {1,S} {5,S} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {21,S} +8 C u0 p0 c0 {5,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {19,S} +10 C u0 p0 c0 {7,B} {9,B} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.27151,0.0780547,-1.82707e-05,-2.53472e-08,1.31242e-11,18784.6,37.5678], Tmin=(200,'K'), Tmax=(1051.87,'K')), + NASAPolynomial(coeffs=[10.7143,0.0570597,-2.88121e-05,6.99039e-09,-6.59346e-13,14482.3,-33.203], Tmin=(1051.87,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (152.78,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 14.30 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.20575300 -0.10937800 0.67618700 +C 2.03643500 -0.05797100 -0.32083900 +C 1.05639200 -1.19335100 -0.17288500 +H 1.34856200 -2.23646500 -0.18067500 +C -0.26280500 -0.72101500 -0.07500000 +C -1.48861200 -1.42139300 0.02918100 +C -2.67269500 -0.70278100 0.09305900 +C -2.66881000 0.69872100 0.05759000 +C -1.45985900 1.40457900 -0.03957900 +C -0.27013300 0.70560000 -0.10323100 +C 1.14893500 1.22082300 -0.18352600 +H 3.78485600 -1.02953200 0.55701300 +H 2.83862200 -0.07345500 1.70603800 +H 3.88516500 0.73514400 0.52620800 +H 2.46865700 -0.08818200 -1.33259800 +H -1.49796000 -2.50560900 0.05321900 +H -3.61745100 -1.23016700 0.16929600 +H -3.60666600 1.24001200 0.10699900 +H -1.46660200 2.48983500 -0.06171400 +H 1.29024100 1.91093200 -1.02059200 +H 1.41017600 1.77475600 0.72594600 +""", +) + +entry( + index = 215, + label = "C10H11_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {5,B} {6,B} +3 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u1 p0 c0 {2,S} {7,S} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {2,B} {10,B} {21,S} +7 C u0 p0 c0 {3,D} {4,S} {16,S} +8 C u0 p0 c0 {5,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {19,S} +10 C u0 p0 c0 {6,B} {9,B} {20,S} +11 H u0 p0 c0 {1,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 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.44165,0.0862879,-4.27917e-05,-1.09326e-09,5.16359e-12,23061.1,38.8924], Tmin=(200,'K'), Tmax=(1067.02,'K')), + NASAPolynomial(coeffs=[10.5853,0.0566736,-2.81805e-05,6.65977e-09,-6.08332e-13,19186.9,-29.9273], Tmin=(1067.02,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (188.405,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (498.868,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 6, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 5.67 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 6], invalidation reason: scan has a barrier larger than 40 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 2, max scan energy: 35.91 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -4.44427200 0.45045900 0.00002900 +C -3.21636700 -0.40147400 0.00004600 +C -1.93367200 0.07594700 0.00002400 +C -0.78420400 -0.73281500 0.00002900 +H -0.94189000 -1.80883700 0.00005300 +C 0.58378200 -0.29827200 0.00000700 +C 0.97554600 1.06322600 -0.00000500 +C 2.31421100 1.42247500 -0.00002400 +C 3.31486200 0.44691200 -0.00002800 +C 2.95372100 -0.90188100 -0.00001100 +C 1.61655700 -1.26748400 0.00000900 +H -4.19744800 1.51493300 0.00002600 +H -5.07096200 0.24815400 0.87759600 +H -5.07094100 0.24814900 -0.87755400 +H -3.36673300 -1.47952300 0.00007100 +H -1.80561900 1.15647200 -0.00000400 +H 0.22207800 1.84160000 0.00000200 +H 2.58546600 2.47275000 -0.00003600 +H 4.35976600 0.73493500 -0.00004100 +H 3.72079800 -1.66862200 -0.00001200 +H 1.34541900 -2.31830800 0.00002200 +""", +) + +entry( + index = 216, + label = "C10H11_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u1 p0 c0 {1,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {3,D} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 C u0 p0 c0 {4,D} {8,S} {19,S} +8 C u0 p0 c0 {6,D} {7,S} {18,S} +9 C u0 p0 c0 {5,S} {10,D} {15,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.50273,0.10084,-6.90709e-05,1.68962e-08,7.19895e-13,38778.2,42.4545], Tmin=(200,'K'), Tmax=(1080.52,'K')), + NASAPolynomial(coeffs=[15.8047,0.0487891,-2.37769e-05,5.5867e-09,-5.12563e-13,33471.9,-57.4348], Tmin=(1080.52,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (318.549,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (498.868,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 4, 'C-H': 11} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 30.20 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 14.46 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.09590000 1.40966800 -0.04077800 +C -0.00183900 0.07634000 0.00563900 +C 1.25115500 -0.66219000 -0.02257900 +C 1.34206300 -1.99788700 0.02290600 +C 2.64365600 -2.78387400 -0.00609600 +C 2.81668500 -3.57500500 1.26894800 +H 2.81535100 -3.01331900 2.19688900 +C 2.94471600 -4.93191900 1.27941100 +C 2.95046000 -5.68544700 0.07952000 +C 2.83993100 -5.01521600 -1.16393500 +C 2.70918300 -3.66031800 -1.23466900 +H 0.78676200 2.03841200 -0.10447400 +H -1.05469500 1.91323100 -0.01673900 +H -0.91066000 -0.51874800 0.06904900 +H 2.16352600 -0.07013700 -0.08488900 +H 0.43713300 -2.59902600 0.08551800 +H 3.45183800 -2.03389200 -0.06640500 +H 3.05129500 -5.44932000 2.22774100 +H 3.05063500 -6.76309800 0.11196600 +H 2.86628100 -5.59611000 -2.08059100 +H 2.62619400 -3.16292500 -2.19502000 +""", +) + +entry( + index = 217, + label = "C10H11_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u1 p0 c0 {3,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {4,S} {6,D} {21,S} +8 C u0 p0 c0 {4,D} {10,S} {20,S} +9 C u0 p0 c0 {5,S} {10,D} {18,S} +10 C u0 p0 c0 {8,S} {9,D} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,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 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.94341,0.0720203,-3.72668e-06,-3.72601e-08,1.64389e-11,28419.2,35.7922], Tmin=(200,'K'), Tmax=(1057.66,'K')), + NASAPolynomial(coeffs=[9.40755,0.060135,-3.08973e-05,7.61717e-09,-7.28322e-13,24281.8,-27.8143], Tmin=(1057.66,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (233.007,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.01123900 0.97839400 -0.00699800 +H 0.02498800 -0.10664700 -0.04327800 +C -1.24288100 1.55424100 0.00961300 +C -1.59605700 2.93651000 0.11043600 +C -0.77524500 4.06251200 0.03044100 +C 0.56395500 4.11512000 -0.32730600 +C 1.37435700 5.29655300 -0.34187700 +C 2.65713400 5.01897500 -0.67845000 +C 2.85087600 3.54351700 -0.90671600 +C 1.41313400 2.95151200 -0.81173400 +C 1.31654100 1.68043000 0.05310200 +H -2.08863600 0.87080600 -0.00455400 +H -2.64840800 3.13004900 0.29629700 +H -1.24922800 5.01649300 0.25103200 +H 0.99410200 6.28135700 -0.09495800 +H 3.45915300 5.74347300 -0.74672300 +H 3.32686100 3.32540100 -1.86887900 +H 3.50773000 3.11370100 -0.13784400 +H 1.07169500 2.68697600 -1.82053800 +H 1.55299400 1.94519900 1.09410700 +H 2.09948500 0.98182600 -0.26186300 +""", +) + +entry( + index = 218, + label = "C10H11_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {8,D} {20,S} +7 C u1 p0 c0 {3,S} {10,S} {17,S} +8 C u0 p0 c0 {5,S} {6,D} {19,S} +9 C u0 p0 c0 {4,S} {10,D} {18,S} +10 C u0 p0 c0 {7,S} {9,D} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.03258,0.0725525,-3.2293e-06,-3.84335e-08,1.68671e-11,36902.2,35.1531], Tmin=(200,'K'), Tmax=(1064.01,'K')), + NASAPolynomial(coeffs=[10.1489,0.0594156,-3.07489e-05,7.65568e-09,-7.39777e-13,32461.3,-33.0583], Tmin=(1064.01,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (303.471,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 2, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.54242000 -1.30009200 -0.55216300 +H -1.82803500 -2.28006200 -0.91711700 +C -2.49797300 -0.44828200 -0.00417900 +C -2.20343600 0.83839900 0.40200500 +C -0.85113200 1.45676500 0.19844600 +C 0.25576800 0.46782500 -0.12655600 +C 1.58523300 1.02338900 -0.65488600 +C 2.62838700 0.08153100 -0.09272500 +C 2.08508200 -0.83268800 0.71728100 +C 0.60632600 -0.69915800 0.77180200 +C -0.12491400 -0.92955900 -0.58416000 +H -3.51907700 -0.80476300 0.09452400 +H -2.98528000 1.46665700 0.81467300 +H -0.91743700 2.18843100 -0.62324600 +H -0.56500500 2.04734000 1.08059800 +H 1.60648700 1.07113300 -1.75008100 +H 1.74691800 2.05022000 -0.29770800 +H 3.68081800 0.15441300 -0.33980600 +H 2.62978800 -1.60634100 1.24569100 +H 0.04406600 -0.92699400 1.66982700 +H 0.49093400 -1.40066500 -1.34442000 +""", +) + +entry( + index = 219, + label = "C10H11_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {8,D} +5 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 C u0 p0 c0 {3,S} {6,D} {17,S} +8 C u0 p0 c0 {4,D} {10,S} {21,S} +9 C u0 p0 c0 {5,S} {10,D} {19,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,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 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.93094,0.071829,-3.30215e-06,-3.75837e-08,1.65238e-11,28537.2,35.631], Tmin=(200,'K'), Tmax=(1057.69,'K')), + NASAPolynomial(coeffs=[9.3398,0.0602774,-3.09862e-05,7.64078e-09,-7.30643e-13,24415,-27.5923], Tmin=(1057.69,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (233.994,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 8, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.03343400 1.13269900 0.00655300 +H 0.01314300 0.04788600 -0.00228300 +C -1.23689700 1.77072700 -0.01769200 +C -1.31887800 3.18522200 -0.00767900 +C -0.13146100 3.95459400 0.01507900 +C 1.10609400 3.37634100 0.02949600 +C 2.38638600 4.16579300 0.02836200 +C 3.44960400 3.54763000 0.90567900 +C 3.31968000 2.35720000 1.48931000 +C 2.11203500 1.47383000 1.31706500 +C 1.26904300 1.87699000 0.06764800 +H -2.15255100 1.18839200 -0.04671200 +H -2.28424400 3.67578300 -0.02029700 +H -0.20827500 5.03871300 0.01625500 +H 2.78055000 4.24419300 -0.99904300 +H 2.19381000 5.19736900 0.34473600 +H 4.35625300 4.12740600 1.05621500 +H 4.11724600 1.98522200 2.12721100 +H 2.42155600 0.42667900 1.21997800 +H 1.47707200 1.52222200 2.21076800 +H 1.89106600 1.58241100 -0.79824800 +""", +) + +entry( + index = 220, + label = "C10H11_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {9,D} {16,S} +5 C u0 p0 c0 {2,S} {7,D} {18,S} +6 C u1 p0 c0 {2,S} {8,S} {15,S} +7 C u0 p0 c0 {3,S} {5,D} {17,S} +8 C u0 p0 c0 {6,S} {10,D} {19,S} +9 C u0 p0 c0 {4,D} {10,S} {21,S} +10 C u0 p0 c0 {8,D} {9,S} {20,S} +11 H u0 p0 c0 {1,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 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.0166,0.0728542,-4.8378e-06,-3.67244e-08,1.63463e-11,34148.5,35.7904], Tmin=(200,'K'), Tmax=(1059.5,'K')), + NASAPolynomial(coeffs=[9.8382,0.0595915,-3.06486e-05,7.57238e-09,-7.26045e-13,29868.8,-30.4292], Tmin=(1059.5,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (280.6,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.00752900 1.01107900 -0.05942100 +H 0.02979600 -0.06971200 -0.16240800 +C -1.22917300 1.62346100 -0.08827500 +C -1.52880300 3.00472000 0.05830300 +C -0.66152100 4.12922600 0.05273300 +C 0.66084500 4.17967200 -0.29325800 +C 1.44995800 2.99515000 -0.75410200 +C 2.98087100 3.16948600 -0.89277000 +C 3.49102000 1.76069700 -0.68300000 +C 2.56889300 0.97846800 -0.12411000 +C 1.28691600 1.73593200 0.15439100 +H -2.09520000 0.97325900 -0.18519000 +H -2.58172600 3.23558400 0.19162300 +H -1.13310800 5.07476300 0.30894400 +H 1.15966500 5.14453200 -0.27117700 +H 1.07242300 2.69397400 -1.74205500 +H 3.26804100 3.59741000 -1.85813500 +H 3.37795400 3.84080200 -0.11778100 +H 4.50362300 1.45774900 -0.92357800 +H 2.71422400 -0.05714400 0.16380000 +H 1.30752200 2.07039300 1.20665600 +""", +) + +entry( + index = 221, + label = "C10H11_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {8,D} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {5,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} +11 H u0 p0 c0 {1,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 {5,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} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.07118,0.0738697,-7.12738e-06,-3.48961e-08,1.58547e-11,37681.7,35.9192], Tmin=(200,'K'), Tmax=(1057.66,'K')), + NASAPolynomial(coeffs=[9.99935,0.0592362,-3.0362e-05,7.47588e-09,-7.14577e-13,33393.6,-31.192], Tmin=(1057.66,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (309.958,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.93110500 1.06356300 0.37283800 +H -2.30257700 2.02206500 0.71291600 +C -2.71177500 -0.02333300 0.00139000 +C -1.92372500 -1.10479700 -0.36794200 +C -0.47256700 -0.69615400 -0.37910000 +C 0.54915000 -1.65874700 0.15392500 +C 1.83845700 -1.32425800 0.31126600 +C 2.47369600 -0.04446900 -0.01920900 +C 1.95285400 1.17574000 -0.25172000 +C 0.53134700 1.67044900 -0.17304300 +C -0.47629300 0.66862000 0.38633000 +H -3.79557000 -0.02740400 0.00134600 +H -2.28382600 -2.06915300 -0.70275900 +H -0.19128000 -0.47353700 -1.42484600 +H 0.22161200 -2.65744600 0.42819300 +H 2.51801800 -2.08582500 0.68436200 +H 3.55724100 -0.10762200 -0.09491400 +H 2.66773000 1.95210900 -0.51753600 +H 0.52197200 2.57525900 0.44995700 +H 0.21575300 2.00819700 -1.17015600 +H -0.18631200 0.45954400 1.42720100 +""", +) + +entry( + index = 222, + label = "C10H11_12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u1 p0 c0 {1,S} {4,S} {13,S} +3 C u0 p0 c0 {1,S} {5,D} {14,S} +4 C u0 p0 c0 {2,S} {6,D} {15,S} +5 C u0 p0 c0 {3,D} {10,S} {21,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {5,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,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} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.69406,0.0877044,-4.10131e-05,-5.17153e-09,6.9537e-12,70661.6,38.8552], Tmin=(200,'K'), Tmax=(1054.83,'K')), + NASAPolynomial(coeffs=[11.6025,0.0559151,-2.76954e-05,6.5647e-09,-6.04223e-13,66397.9,-36.7938], Tmin=(1054.83,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (584.001,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 6, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 6.11524200 -2.46559200 -0.78894300 +H 6.21055000 -2.57295300 -1.86910900 +C 4.95833900 -1.93671500 -0.35796000 +C 4.56760700 -1.71930800 1.05500000 +C 5.11440200 -0.75256600 1.83474700 +C 5.40717300 -1.01500200 3.22370100 +C 6.76004800 -0.89468700 3.46772500 +C 7.53492700 -2.08662900 3.68268600 +C 8.03510200 -2.35724600 2.29909800 +C 7.28397500 -3.06943600 1.44028400 +C 7.34781700 -3.00990000 -0.06041400 +H 4.22215800 -1.70307500 -1.12791300 +H 3.97011700 -2.50036800 1.52432300 +H 5.71174300 0.01412200 1.34756700 +H 4.85076500 -1.81237000 3.71074400 +H 7.27376600 -0.11410400 2.90647300 +H 7.08117200 -2.91126300 4.22784500 +H 8.81542400 -1.70451600 1.90821700 +H 6.46698300 -3.66190300 1.84637700 +H 7.51886800 -4.01379800 -0.47619500 +H 8.21591300 -2.41618100 -0.37447400 +""", +) + +entry( + index = 223, + label = "C10H11_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u1 p0 c0 {2,S} {6,S} {14,S} +5 C u0 p0 c0 {2,D} {8,S} {18,S} +6 C u0 p0 c0 {3,D} {4,S} {19,S} +7 C u0 p0 c0 {8,D} {9,S} {16,S} +8 C u0 p0 c0 {5,S} {7,D} {17,S} +9 C u0 p0 c0 {7,S} {10,D} {15,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.89516,0.091487,-4.96852e-05,2.15941e-09,4.77199e-12,34558.6,40.723], Tmin=(200,'K'), Tmax=(1061.82,'K')), + NASAPolynomial(coeffs=[12.5754,0.0541782,-2.66048e-05,6.26809e-09,-5.74571e-13,30091.1,-40.4085], Tmin=(1061.82,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (283.748,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 4, 'C-H': 11} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.00598800 1.45927000 0.00984800 +C -0.00899300 0.10927100 0.00294700 +C -1.18997600 -0.69767800 0.00826400 +C -1.18699500 -2.07616100 0.00110100 +C -2.33850100 -2.87753900 0.00613100 +C -2.36283700 -4.27976900 -0.00068900 +C -3.49552700 -5.08515300 0.00390400 +H -4.51458800 -4.71980900 0.01337500 +C -3.11499200 -6.47213000 -0.00603200 +C -1.76173200 -6.57872200 -0.01673600 +C -1.15383100 -5.20185400 -0.01435200 +H 0.93454600 2.01632400 0.00524800 +H -0.91394600 2.03482700 0.02024000 +H 0.94161300 -0.42160500 -0.00748100 +H -2.14771000 -0.18052700 0.01864700 +H -0.21946400 -2.57485900 -0.00924000 +H -3.30125700 -2.37095200 0.01622500 +H -3.81317100 -7.29951200 -0.00495800 +H -1.18593100 -7.49387300 -0.02564300 +H -0.52362400 -5.03412400 -0.89649100 +H -0.51064100 -5.04293200 0.86001300 +""", +) + +entry( + index = 224, + label = "C10H11_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {8,D} +5 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {17,S} +8 C u0 p0 c0 {4,D} {10,S} {20,S} +9 C u0 p0 c0 {5,S} {7,D} {19,S} +10 C u0 p0 c0 {6,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,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 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.05418,0.0740543,-8.2039e-06,-3.36984e-08,1.54762e-11,33514.1,36.2025], Tmin=(200,'K'), Tmax=(1054.4,'K')), + NASAPolynomial(coeffs=[9.72399,0.0595147,-3.04006e-05,7.44823e-09,-7.08048e-13,29354.8,-29.1898], Tmin=(1054.4,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (275.328,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.05090700 1.10704200 -0.32709700 +H 0.16789700 0.07243600 -0.63360100 +C -1.21301500 1.66692900 -0.25216900 +C -1.42190200 2.99550200 0.07728700 +C -0.26369400 3.92330300 0.30587700 +C 1.00914200 3.20678700 0.69124900 +C 1.92632000 3.75092400 1.50705700 +C 3.19621200 3.08353700 1.79181000 +C 3.36623900 1.78691500 1.50361500 +C 2.22047600 0.99516100 0.92704400 +C 1.30018000 1.86162900 0.03700500 +H -2.07300500 1.04131800 -0.47370100 +H -2.42617700 3.40201100 0.11236800 +H -0.08604100 4.48803800 -0.62750400 +H -0.50723100 4.67975700 1.05885200 +H 1.74892200 4.72978800 1.94404900 +H 3.99024600 3.65797100 2.25788100 +H 4.29360500 1.27611300 1.74085600 +H 2.58235300 0.13927400 0.34987400 +H 1.62382200 0.57990100 1.75432600 +H 1.86044600 2.07605300 -0.89404700 +""", +) + +entry( + index = 225, + label = "C10H11_15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {8,B} +5 C u0 p0 c0 {2,S} {4,B} {7,B} +6 C u1 p0 c0 {1,S} {2,S} {17,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 C u0 p0 c0 {4,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.3666,0.0805093,-2.46082e-05,-1.96286e-08,1.13939e-11,23451.7,37.5413], Tmin=(200,'K'), Tmax=(1049.03,'K')), + NASAPolynomial(coeffs=[10.7867,0.0567853,-2.84783e-05,6.84866e-09,-6.39915e-13,19237.8,-33.477], Tmin=(1049.03,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (191.57,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.10 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.16478700 1.62670200 -0.03272000 +C 0.02755900 0.09143500 0.07132200 +C 0.65567600 -0.65484400 -1.07325000 +H 0.38929400 -0.49015000 -2.10964400 +C 1.66129200 -1.66801400 -0.61774100 +C 1.65277700 -1.49641400 0.88772400 +C 2.40639500 -2.17302100 1.84241600 +C 2.23519000 -1.86179900 3.19137200 +C 1.31807300 -0.88361600 3.57881100 +C 0.56383300 -0.20528700 2.62126400 +C 0.73480400 -0.51407500 1.27430400 +H 1.21727400 1.91871800 -0.06813900 +H -0.32488700 1.99646800 -0.93789000 +H -0.29948000 2.12104800 0.82544400 +H -1.05206200 -0.13018900 0.12862500 +H 1.38900000 -2.69443300 -0.91186600 +H 2.66123600 -1.49906100 -1.04681800 +H 3.11930700 -2.93556100 1.54510000 +H 2.81682400 -2.38315700 3.94364700 +H 1.19131500 -0.65042700 4.63027600 +H -0.14841900 0.55350900 2.92915400 +""", +) + +entry( + index = 226, + label = "C10H11_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u1 p0 c0 {1,S} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {7,D} {16,S} +5 C u0 p0 c0 {2,D} {8,S} {17,S} +6 C u0 p0 c0 {3,S} {8,D} {19,S} +7 C u0 p0 c0 {4,D} {9,S} {15,S} +8 C u0 p0 c0 {5,S} {6,D} {18,S} +9 C u0 p0 c0 {7,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.99732,0.0895883,-3.98528e-05,-9.24973e-09,8.73874e-12,32562.9,40.2924], Tmin=(200,'K'), Tmax=(1057.72,'K')), + NASAPolynomial(coeffs=[13.3743,0.0542282,-2.7363e-05,6.61226e-09,-6.20121e-13,27614.2,-46.6314], Tmin=(1057.72,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (267.015,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 4, 'C-H': 11} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 40.00 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: scan job crashed +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: scan has a barrier larger than 40 kJ/mol +* Invalidated! pivots: [1, 2], dihedral: [12, 1, 2, 3], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.16677000 1.39086500 0.00619100 +C 0.04615300 0.04996100 0.00261700 +C -1.20134400 -0.66398700 0.00991100 +C -1.29396100 -2.03072300 0.00585200 +C -2.48626800 -2.80110800 0.01239400 +C -2.42234200 -4.20156900 0.00693100 +C -3.55276300 -5.00147100 0.01273700 +C -4.85937300 -4.41031600 0.02473300 +C -5.01183000 -3.06776900 0.03070800 +H -6.00304100 -2.62640500 0.03969800 +C -3.84201700 -2.12675600 0.02529400 +H 1.13610100 1.87368600 0.00022600 +H -0.70476400 2.03766800 0.01516800 +H 0.95031200 -0.55652400 -0.00649000 +H -2.10618000 -0.06200000 0.01907300 +H -0.36301700 -2.59548400 -0.00341100 +H -1.44165600 -4.66821400 -0.00229600 +H -3.45420400 -6.08034800 0.00821800 +H -5.73036100 -5.05698100 0.02895500 +H -3.91289800 -1.45389500 0.89566600 +H -3.92621900 -1.44733100 -0.83875700 +""", +) + +entry( + index = 227, + label = "C10H11_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {10,D} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 C u1 p0 c0 {1,S} {18,S} {19,S} +10 C u0 p0 c0 {3,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.539614,0.0857394,-5.36661e-05,1.32561e-08,-1.70958e-13,35370.8,32.508], Tmin=(200,'K'), Tmax=(1159.43,'K')), + NASAPolynomial(coeffs=[13.1019,0.0509677,-2.45822e-05,5.67632e-09,-5.08136e-13,31381.5,-38.8849], Tmin=(1159.43,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (291.974,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (494.711,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 6, 'C-H': 11} +1D rotors: +pivots: [1, 4], dihedral: [2, 1, 4, 5], rotor symmetry: 2, max scan energy: 4.26 kJ/mol +pivots: [4, 7], dihedral: [1, 4, 7, 8], rotor symmetry: 1, max scan energy: 9.16 kJ/mol +pivots: [4, 5], dihedral: [1, 4, 5, 6], rotor symmetry: 1, max scan energy: 13.52 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.76902000 -1.62766500 -0.89823200 +H -2.79686100 -1.94729700 -0.77891000 +H -1.08981700 -2.25947900 -1.45774100 +C -1.36744500 -0.23833200 -0.50727100 +C -2.15701300 0.24395300 0.69658800 +C -3.03227400 1.24374000 0.68052800 +C 0.13268900 -0.09595300 -0.25239700 +C 0.81811800 1.03846700 -0.69622900 +C 2.17836500 1.19726800 -0.44335500 +C 2.87620900 0.22167600 0.26538800 +C 2.20327800 -0.91143000 0.71714900 +C 0.84331900 -1.06829600 0.45943900 +H -1.61612100 0.43996700 -1.34124400 +H -1.96738500 -0.29543100 1.62229300 +H -3.57032000 1.54186300 1.57330500 +H -3.24190700 1.80306800 -0.22648700 +H 0.27970500 1.80486100 -1.24474500 +H 2.69337400 2.08198600 -0.80135300 +H 3.93540000 0.34276000 0.46277600 +H 2.73797100 -1.67644100 1.26955900 +H 0.32763500 -1.95648700 0.80924000 +""", +) + +entry( + index = 228, + label = "C10H11_18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,S} {8,D} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u1 p0 c0 {2,S} {9,S} {16,S} +7 C u0 p0 c0 {4,S} {5,D} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {6,S} {10,D} {21,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {1,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 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.32872,0.0783928,-1.79579e-05,-2.61551e-08,1.34473e-11,27413.8,36.9307], Tmin=(200,'K'), Tmax=(1054.57,'K')), + NASAPolynomial(coeffs=[11.1595,0.0565698,-2.86468e-05,6.98226e-09,-6.62125e-13,22937.5,-36.5933], Tmin=(1054.57,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (224.485,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.36 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.95994400 -1.29601300 -0.85858000 +C 1.63750900 -0.47555100 0.40533400 +C 2.03492800 0.97813100 0.23354600 +C 0.95812000 1.77954800 0.04693600 +C -0.25422200 1.01922900 0.14299500 +C -1.54233300 1.30921300 -0.26318700 +C -2.49237500 0.28267900 -0.33892800 +C -2.11216400 -1.07552500 -0.10394600 +C -0.86601200 -1.41140000 0.32673900 +H -0.60214000 -2.45046000 0.49498800 +C 0.10733300 -0.33878600 0.70945800 +H 1.41768500 -0.90629400 -1.72378400 +H 3.03003600 -1.25403000 -1.08064300 +H 1.68631600 -2.34640700 -0.72911200 +H 2.15894200 -0.93405500 1.25268300 +H 3.06914900 1.29647100 0.17329000 +H 0.99748000 2.83646900 -0.18972300 +H -1.79861900 2.31067600 -0.59573300 +H -3.50098400 0.50154400 -0.66868100 +H -2.84127000 -1.85631000 -0.29663200 +H 0.04757700 -0.23192900 1.81198000 +""", +) + +entry( + index = 229, + label = "C10H11_19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {9,D} {17,S} +5 C u1 p0 c0 {2,S} {8,S} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {16,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {4,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,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 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.04706,0.0734581,-6.20671e-06,-3.56113e-08,1.60429e-11,34227.5,35.5766], Tmin=(200,'K'), Tmax=(1058.13,'K')), + NASAPolynomial(coeffs=[9.89018,0.0594731,-3.05261e-05,7.52372e-09,-7.19627e-13,29958,-30.9259], Tmin=(1058.13,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (281.248,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.04452300 1.04634100 0.06760300 +H -0.02844300 -0.03839100 0.05980300 +C -1.24791400 1.73618300 0.02989200 +C -1.30943100 3.12131300 0.01472600 +C -0.06362800 3.95730000 0.10763300 +C 1.08720800 3.16799300 0.75030100 +C 2.40831800 3.89744400 0.79577400 +C 3.54814100 3.20770700 0.94888900 +C 3.52477200 1.74439100 1.02711200 +C 2.44153300 1.06001700 0.63322000 +C 1.25504600 1.79996300 0.05614400 +H -2.17525800 1.17140400 -0.00193700 +H -2.26817800 3.62116000 -0.06835600 +H 0.24056600 4.29797600 -0.89521700 +H -0.25950500 4.86986600 0.68291500 +H 0.79233800 2.95854800 1.79306500 +H 2.40962900 4.98362400 0.77779100 +H 4.49979500 3.72053100 1.04281000 +H 4.40661400 1.22636700 1.38953900 +H 2.42267600 -0.02543600 0.65566400 +H 1.51043400 2.01078600 -1.00386100 +""", +) + +entry( + index = 230, + label = "C10H11_20", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {4,S} {8,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {10,D} {19,S} +8 C u0 p0 c0 {3,S} {5,D} {16,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} +11 H u0 p0 c0 {1,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 {8,S} +17 H u0 p0 c0 {5,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 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.58699,0.0814576,-2.18434e-05,-2.43555e-08,1.31574e-11,44664.8,40.4518], Tmin=(200,'K'), Tmax=(1059.43,'K')), + NASAPolynomial(coeffs=[12.443,0.0553296,-2.82024e-05,6.92627e-09,-6.61801e-13,39761.8,-41.0366], Tmin=(1059.43,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (367.773,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} +1D rotors: +pivots: [6, 7], dihedral: [1, 6, 7, 8], rotor symmetry: 1, max scan energy: 26.18 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.00666200 1.30659800 0.10240100 +H -0.61565900 1.10227200 -0.75844000 +C -0.47982200 1.28542400 1.51969900 +C 0.74347800 1.73643900 2.28656400 +C 1.77348600 1.98967000 1.48040200 +C 1.44372800 1.73892100 0.02040600 +C 2.39373100 0.69006400 -0.66014400 +C 2.05420200 0.41619300 -2.10456100 +C 3.12646700 0.67046700 -2.87623700 +C 4.23761500 1.11813300 -2.02601700 +C 3.83476600 1.13296900 -0.74249000 +H -1.33743900 1.95814700 1.68367000 +H -0.83069700 0.29195100 1.84383500 +H 0.75372100 1.84236600 3.36515600 +H 2.74663600 2.33750700 1.80573100 +H 1.55373500 2.66335700 -0.56889600 +H 2.32079300 -0.23811600 -0.07525500 +H 1.08684700 0.06588800 -2.43703600 +H 3.18132600 0.56385900 -3.95236600 +H 5.22150400 1.38446500 -2.39153500 +H 4.43101200 1.40811600 0.11659200 +""", +) + +entry( + index = 231, + label = "C10H11_21", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u1 p0 c0 {1,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {17,S} +6 C u0 p0 c0 {3,D} {7,S} {18,S} +7 C u0 p0 c0 {4,D} {6,S} {19,S} +8 C u0 p0 c0 {5,D} {9,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {15,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.22007,0.102008,-7.91366e-05,3.03042e-08,-4.34606e-12,41295.1,41.9577], Tmin=(200,'K'), Tmax=(1170.04,'K')), + NASAPolynomial(coeffs=[15.1908,0.048569,-2.28098e-05,5.15129e-09,-4.54767e-13,36336.3,-52.5351], Tmin=(1170.04,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (339.733,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 6, 'C-H': 11} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan has a barrier larger than 40 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 7], invalidation reason: scan has a barrier larger than 40 kJ/mol +pivots: [5, 7], dihedral: [4, 5, 7, 8], rotor symmetry: 1, max scan energy: 13.47 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: scan has a barrier larger than 40 kJ/mol +* Invalidated! pivots: [1, 2], dihedral: [12, 1, 2, 3], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.05890300 1.56036500 -0.33916300 +C -0.12859500 0.20693300 -0.47565700 +C -1.07842400 -0.62588900 0.15636300 +C -1.12966700 -2.02704500 -0.00292700 +C -2.03953800 -2.85117700 0.59418700 +H -2.79695900 -2.42606800 1.24858200 +C -2.09200500 -4.34400200 0.41718300 +C -1.99485200 -5.10534300 1.72464500 +C -3.08120200 -5.88351300 1.87560800 +C -3.96695400 -5.71229600 0.71573500 +C -3.41660600 -4.83086200 -0.13777300 +H 0.69518000 2.14320100 -0.85262300 +H -0.75867100 2.10025400 0.29001500 +H 0.59958900 -0.28282000 -1.12055200 +H -1.81576300 -0.15719100 0.80473900 +H -0.38163500 -2.47709700 -0.65541200 +H -1.27634500 -4.65479700 -0.25191000 +H -1.16339600 -4.99972300 2.40776500 +H -3.28529000 -6.54167000 2.71072200 +H -4.90953900 -6.22819800 0.58311300 +H -3.82372600 -4.48627100 -1.07833100 +""", +) + +entry( + index = 232, + label = "C10H11_22", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {8,D} +5 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {20,S} +9 C u0 p0 c0 {5,S} {6,D} {19,S} +10 C u0 p0 c0 {7,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,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 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.54183,0.0832377,-3.00436e-05,-1.55111e-08,1.02724e-11,36685.5,40.5722], Tmin=(200,'K'), Tmax=(1050.95,'K')), + NASAPolynomial(coeffs=[11.5884,0.0555487,-2.77637e-05,6.66562e-09,-6.22458e-13,32274.5,-35.1554], Tmin=(1050.95,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (301.522,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} +1D rotors: +pivots: [6, 7], dihedral: [1, 6, 7, 8], rotor symmetry: 1, max scan energy: 13.33 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.09136500 1.09536200 0.10288000 +H -0.06743900 0.01644300 0.18144000 +C -1.22535100 1.88047800 -0.03593000 +C -0.90031300 3.22616200 -0.12026900 +C 0.58862500 3.41169100 -0.00142600 +C 1.16173600 1.95044400 0.10074300 +C 2.06950600 1.71181500 1.27692000 +C 3.38065100 1.39076700 1.25300800 +C 3.88516700 1.24614600 2.62250200 +C 2.88339600 1.47298800 3.49180500 +C 1.62865400 1.78624900 2.72243400 +H -2.23626200 1.49182300 -0.07859500 +H -1.60295900 4.04034900 -0.23963100 +H 1.01244800 3.94710500 -0.85871100 +H 0.85347900 4.00475700 0.88243600 +H 1.74608900 1.73088500 -0.80291800 +H 3.97933900 1.25562100 0.35997900 +H 4.90742300 0.99464600 2.87599000 +H 2.93933700 1.44116700 4.57137800 +H 1.22164100 2.77192300 2.98359000 +H 0.82649800 1.06678000 2.93238600 +""", +) + +entry( + index = 233, + label = "C10H11_23", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {9,D} {17,S} +6 C u1 p0 c0 {2,S} {10,S} {16,S} +7 C u0 p0 c0 {4,D} {9,S} {19,S} +8 C u0 p0 c0 {4,S} {10,D} {20,S} +9 C u0 p0 c0 {5,D} {7,S} {18,S} +10 C u0 p0 c0 {6,S} {8,D} {21,S} +11 H u0 p0 c0 {1,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 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.40936,0.0796749,-2.06425e-05,-2.40885e-08,1.2889e-11,27782.6,36.9787], Tmin=(200,'K'), Tmax=(1054.62,'K')), + NASAPolynomial(coeffs=[11.5271,0.0559122,-2.82282e-05,6.86725e-09,-6.5057e-13,23225.1,-38.6689], Tmin=(1054.62,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (227.517,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 8, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.82 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.42672900 -1.51103900 -0.89762200 +C 1.22742600 -0.77867500 0.44644400 +C 2.04668200 0.49747400 0.47966700 +C 1.52548500 1.69846600 0.10754300 +C 0.15740000 1.84361800 -0.28859100 +C -0.71349300 0.77930800 -0.08674200 +C -1.99956300 0.51011600 -0.54653500 +C -2.36255600 -0.82698900 -0.16372000 +C -1.35171300 -1.41346000 0.53732500 +H -1.36578300 -2.40410000 0.97213200 +C -0.24468300 -0.41295700 0.73314400 +H 0.88300900 -2.45929100 -0.90982000 +H 2.48606900 -1.72253400 -1.06595500 +H 1.06843500 -0.90025400 -1.72959700 +H 1.57647800 -1.44431500 1.24407100 +H 3.10215800 0.41628400 0.71963100 +H 2.17544400 2.56679400 0.05834300 +H -0.17214800 2.75133800 -0.78232500 +H -2.61498200 1.18001600 -1.13304100 +H -3.31260700 -1.29072600 -0.39944000 +H -0.27908600 -0.08857600 1.78758700 +""", +) + +entry( + index = 234, + label = "C10H11_24", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u1 p0 c0 {1,S} {10,S} {16,S} +6 C u0 p0 c0 {3,S} {4,D} {19,S} +7 C u0 p0 c0 {2,S} {10,D} {17,S} +8 C u0 p0 c0 {3,S} {9,D} {18,S} +9 C u0 p0 c0 {4,S} {8,D} {21,S} +10 C u0 p0 c0 {5,S} {7,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,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 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.62943,0.084873,-3.36914e-05,-1.24659e-08,9.38027e-12,36456.3,40.5672], Tmin=(200,'K'), Tmax=(1051.76,'K')), + NASAPolynomial(coeffs=[11.9097,0.0550273,-2.74206e-05,6.56467e-09,-6.11533e-13,31990.4,-37.0009], Tmin=(1051.76,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (299.584,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 8, 'C-H': 11} +1D rotors: +pivots: [6, 7], dihedral: [1, 6, 7, 8], rotor symmetry: 1, max scan energy: 15.48 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.09758000 1.09114700 0.06158300 +H -0.06473500 0.01192400 0.12914100 +C -1.23813600 1.86929400 -0.06514800 +C -0.92432400 3.21898200 -0.12414200 +C 0.56321600 3.41440100 0.00169500 +C 1.14637600 1.95784900 0.07522900 +C 2.03933400 1.71254900 1.26430700 +C 1.59503500 1.81965500 2.66831300 +C 2.62293700 1.54555300 3.49023300 +C 3.84222200 1.22829100 2.66708300 +C 3.34320700 1.36709000 1.25532500 +H -2.24573700 1.47303500 -0.11546500 +H -1.63364800 4.02941300 -0.22850800 +H 0.98463100 3.97225200 -0.84241700 +H 0.82032200 3.98870300 0.90026800 +H 1.74079400 1.75673400 -0.82560400 +H 0.58592400 2.07438900 2.96741400 +H 2.60492200 1.54043900 4.57180800 +H 4.67239600 1.91502200 2.88237000 +H 4.22367400 0.21898200 2.87470500 +H 3.95696000 1.20959500 0.37788800 +""", +) + +entry( + index = 235, + label = "C10H11_25", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u1 p0 c0 {1,S} {9,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {3,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {4,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 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.56478,0.0847045,-3.60867e-05,-9.4879e-09,8.35759e-12,27522.8,42.1715], Tmin=(200,'K'), Tmax=(1051.26,'K')), + NASAPolynomial(coeffs=[11.8041,0.0540944,-2.67448e-05,6.36153e-09,-5.89594e-13,23172.1,-34.1922], Tmin=(1051.26,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (225.359,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (498.868,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 4, 'C-H': 11} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: scan has a barrier larger than 40 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 1, max scan energy: 14.06 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 2, max scan energy: 7.84 kJ/mol +* Invalidated! pivots: [1, 2], dihedral: [12, 1, 2, 3], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.70207900 0.62076700 0.51493400 +C -3.10097600 0.08600900 -0.60894900 +C -1.89063200 -0.59396500 -0.68098500 +H -1.55975900 -0.94101400 -1.65538500 +C -0.96958200 -0.89580500 0.46592300 +C 0.43918400 -0.36647900 0.24234900 +C 0.66835400 1.01067700 0.13748000 +C 1.95318600 1.50570100 -0.06313300 +C 3.03381500 0.63027800 -0.16877500 +C 2.81758600 -0.74121000 -0.07129300 +C 1.52881600 -1.23340300 0.13280400 +H -4.65441300 1.13002300 0.44232700 +H -3.25593600 0.55623800 1.49981400 +H -3.63267600 0.20760600 -1.55052100 +H -1.36880000 -0.48642400 1.39792600 +H -0.91377200 -1.98270700 0.60838300 +H -0.16928800 1.69654300 0.21138600 +H 2.11257600 2.57588600 -0.13772500 +H 4.03494800 1.01557700 -0.32613400 +H 3.65086200 -1.43058300 -0.15271600 +H 1.36858500 -2.30421400 0.21089300 +""", +) + +entry( + index = 236, + label = "C10H11_26", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {8,S} {9,D} +6 C u0 p0 c0 {1,S} {10,D} {17,S} +7 C u0 p0 c0 {2,S} {8,D} {18,S} +8 C u0 p0 c0 {5,S} {7,D} {21,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.45883,0.0812748,-2.50019e-05,-2.00239e-08,1.16399e-11,27309.4,37.7088], Tmin=(200,'K'), Tmax=(1051.55,'K')), + NASAPolynomial(coeffs=[11.3938,0.056031,-2.81493e-05,6.79611e-09,-6.38275e-13,22878.4,-37.0351], Tmin=(1051.55,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (223.584,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 8, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.83 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.76570300 1.83572700 0.45945600 +C 1.21559300 0.71726100 -0.46790700 +C 2.02599100 -0.54824700 -0.33112200 +C 1.48178400 -1.76380700 -0.03697800 +C 0.08661500 -1.93989500 0.15630200 +C -0.74803900 -0.80831700 0.03620800 +C -2.21046600 -0.70150200 0.15978600 +C -2.58867600 0.56941400 -0.05302600 +C -1.37833600 1.42763300 -0.33415900 +C -0.24183200 0.44560500 -0.25134600 +H 2.82805900 2.00543300 0.26326300 +H 1.23817100 2.77849400 0.29336600 +H 1.65131400 1.55308000 1.50868800 +H 1.35228900 1.09922100 -1.49858700 +H 3.09853300 -0.45764600 -0.47397800 +H 2.13502700 -2.62641900 0.05115100 +H -0.32108000 -2.91706700 0.38492800 +H -2.86473100 -1.53424200 0.38656500 +H -3.60011800 0.95252800 -0.02767300 +H -1.43776200 1.91050100 -1.32105200 +H -1.28664300 2.24594600 0.39341500 +""", +) + +entry( + index = 237, + label = "C10H11_27", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u1 p0 c0 {2,S} {10,S} {21,S} +5 C u0 p0 c0 {2,S} {8,D} {18,S} +6 C u0 p0 c0 {2,D} {9,S} {15,S} +7 C u0 p0 c0 {3,D} {8,S} {16,S} +8 C u0 p0 c0 {5,D} {7,S} {17,S} +9 C u0 p0 c0 {6,S} {10,D} {19,S} +10 C u0 p0 c0 {4,S} {9,D} {20,S} +11 H u0 p0 c0 {1,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 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.69263,0.0933105,-6.05875e-05,1.53419e-08,-6.42636e-14,33912.2,40.1758], Tmin=(200,'K'), Tmax=(1112.04,'K')), + NASAPolynomial(coeffs=[12.3364,0.0534194,-2.58904e-05,5.99808e-09,-5.39386e-13,29693.7,-37.8652], Tmin=(1112.04,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (278.582,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 4, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 6.50 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: scan has a barrier larger than 40 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: scan has a barrier larger than 40 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: scan has a barrier larger than 40 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.04331700 1.60633700 -0.00715000 +C -0.02802800 0.11326500 -0.06056100 +C -1.12287800 -0.68104300 0.03377600 +C -1.09290700 -2.10382200 -0.01906800 +C -2.22047700 -2.90247000 0.07960100 +C -2.24925800 -4.29936300 0.03596000 +C -1.12774400 -5.22371500 -0.11916100 +H -0.09060500 -4.94267000 -0.22610600 +C -1.62679900 -6.48780600 -0.10351400 +C -3.08445500 -6.41826400 0.06176300 +C -3.44893300 -5.10705900 0.14418200 +H 0.57162300 1.97836300 0.82107200 +H 0.37977000 2.03810900 -0.92208700 +H -1.05549600 1.99720500 0.11761700 +H 0.94424400 -0.36035100 -0.18510500 +H -2.09745100 -0.21084800 0.15891100 +H -0.12318100 -2.57784800 -0.14402600 +H -3.17739300 -2.39848700 0.20380500 +H -1.05867300 -7.40358000 -0.19617100 +H -3.74321700 -7.27486300 0.10829200 +H -4.44743200 -4.71220200 0.26815800 +""", +) + +entry( + index = 238, + label = "C10H11_28", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {5,S} {6,D} +3 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {2,S} {4,D} {19,S} +6 C u0 p0 c0 {2,D} {8,S} {18,S} +7 C u0 p0 c0 {8,D} {9,S} {16,S} +8 C u0 p0 c0 {6,S} {7,D} {17,S} +9 C u0 p0 c0 {7,S} {10,D} {15,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.03505,0.0964086,-6.24915e-05,1.44188e-08,7.04055e-13,36134.4,40.8725], Tmin=(200,'K'), Tmax=(1095.13,'K')), + NASAPolynomial(coeffs=[13.2891,0.0533454,-2.61918e-05,6.13024e-09,-5.56227e-13,31565.9,-43.8995], Tmin=(1095.13,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (296.849,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 4, 'C-H': 11} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan has a barrier larger than 40 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: scan has a barrier larger than 40 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 38.94 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: scan has a barrier larger than 40 kJ/mol +* Invalidated! pivots: [1, 2], dihedral: [12, 1, 2, 3], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.01863100 1.48426100 0.00874500 +C 0.01434200 0.13068800 0.00093500 +C 1.20071400 -0.65726500 -0.01220800 +C 1.21417200 -2.04640300 -0.02013900 +C 2.36603900 -2.82355200 -0.03316300 +C 2.41681100 -4.24805200 -0.04187400 +C 3.55880200 -5.01197600 -0.05507400 +H 4.57170100 -4.63196300 -0.06055200 +C 3.20422900 -6.46868500 -0.06088400 +C 1.69854100 -6.44550900 -0.04938600 +C 1.26351300 -5.17625900 -0.03856500 +H 0.89381900 2.07152000 0.00529500 +H -0.95456400 2.02860200 0.01870500 +H -0.93020500 -0.41097100 0.00487000 +H 2.15332700 -0.13097600 -0.01631700 +H 0.25053700 -2.55133400 -0.01579500 +H 3.32312600 -2.30692900 -0.03738800 +H 3.60110900 -6.99109500 -0.94320900 +H 3.61436200 -7.00138600 0.80914800 +H 1.08312200 -7.33525100 -0.04992800 +H 0.22714300 -4.86636600 -0.02880600 +""", +) + +entry( + index = 239, + label = "C10H11_29", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u0 p0 c0 {1,S} {10,D} {16,S} +7 C u0 p0 c0 {2,S} {5,D} {18,S} +8 C u0 p0 c0 {3,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.06554,0.0746143,-9.7212e-06,-3.22703e-08,1.50441e-11,43357.3,37.1628], Tmin=(200,'K'), Tmax=(1051.73,'K')), + NASAPolynomial(coeffs=[9.53366,0.0598493,-3.05228e-05,7.44945e-09,-7.04688e-13,39294.2,-27.0987], Tmin=(1051.73,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (357.176,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 8, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.49951900 0.16326500 -0.07955000 +C 1.74425400 1.37442200 -0.40106700 +C 0.45567400 1.63384200 -0.14321300 +C -0.49363700 0.67693000 0.55256400 +C -1.95602500 1.04803600 0.39826600 +C -2.67319400 0.06962500 -0.15063300 +C -1.83174600 -1.14809900 -0.45550000 +C -0.45742200 -0.72086200 -0.02157800 +C 0.68194200 -1.65748000 0.15347900 +C 2.07365900 -1.08454200 0.17812400 +H 3.57769300 0.30779000 -0.06188900 +H 2.32800100 2.16227500 -0.87084400 +H 0.04692400 2.59527300 -0.44274500 +H -0.21133100 0.66281400 1.62298000 +H -2.34305200 2.01468800 0.70106500 +H -3.73539500 0.11675800 -0.36097400 +H -2.18754000 -2.03675700 0.09527700 +H -1.88035600 -1.43158900 -1.51941900 +H 0.55123200 -2.24419200 1.08606400 +H 0.64789000 -2.42448500 -0.63615400 +H 2.84180800 -1.82211100 0.40104700 +""", +) + +entry( + index = 240, + label = "C10H11_30", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {1,S} {9,D} {17,S} +6 C u0 p0 c0 {2,S} {8,D} {16,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {6,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,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 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.31476,0.0777603,-1.51544e-05,-2.88082e-08,1.42454e-11,35969.3,37.6405], Tmin=(200,'K'), Tmax=(1056,'K')), + NASAPolynomial(coeffs=[11.0358,0.057407,-2.91657e-05,7.13477e-09,-6.78969e-13,31464.9,-35.4732], Tmin=(1056,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (295.614,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.07905700 1.10503900 0.01405400 +H -0.04709000 0.02385800 0.01521200 +C -1.21186600 1.89581200 0.13112200 +C -0.88735500 3.24356400 0.11505900 +C 0.59783700 3.41625200 -0.05610600 +C 1.17904000 1.95947800 -0.04447600 +C 1.98156400 1.66321200 1.21567600 +C 2.94820000 0.73436200 1.23071100 +C 3.31851400 0.01179100 0.01320800 +C 2.88326200 0.42996300 -1.18246300 +C 2.04502600 1.67769700 -1.29758400 +H -2.22088000 1.50974000 0.22070400 +H -1.58770700 4.06543000 0.18396000 +H 0.83297200 3.92056100 -1.00321200 +H 1.04249500 4.03634300 0.73072400 +H 1.67564300 2.16457200 2.12896500 +H 3.45764800 0.48939700 2.15716700 +H 3.96459900 -0.85580100 0.09714500 +H 3.17890800 -0.08189400 -2.09263800 +H 1.39658800 1.63587600 -2.17803700 +H 2.72325900 2.53164000 -1.45647300 +""", +) + +entry( + index = 241, + label = "C10H11_31", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 C u1 p0 c0 {2,S} {5,S} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {21,S} +8 C u0 p0 c0 {5,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {19,S} +10 C u0 p0 c0 {7,B} {9,B} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.25947,0.0778946,-1.79649e-05,-2.55742e-08,1.31864e-11,18628,37.5662], Tmin=(200,'K'), Tmax=(1051.58,'K')), + NASAPolynomial(coeffs=[10.6545,0.0571556,-2.88683e-05,7.00468e-09,-6.60675e-13,14342.7,-32.8474], Tmin=(1051.58,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (151.485,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 14.12 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.24526200 -1.45250400 -0.62341300 +C 1.56278300 -0.49210700 0.36014900 +C 2.04915900 0.98732100 0.22188100 +C 0.79695600 1.80088700 0.06517300 +H 0.78368700 2.87933200 -0.02839800 +C -0.33452700 0.96915600 0.02373600 +C -1.70411300 1.28649200 -0.14169100 +C -2.63804400 0.26164200 -0.14860100 +C -2.24310800 -1.07441400 0.00606300 +C -0.88826900 -1.40057100 0.17193000 +C 0.05770900 -0.39336300 0.18061200 +H 3.32664700 -1.47495100 -0.45885500 +H 2.06393100 -1.14121100 -1.65621300 +H 1.86981100 -2.47306300 -0.51018100 +H 1.77232400 -0.84354800 1.37789000 +H 2.64482100 1.30427600 1.08707200 +H 2.70975600 1.10093700 -0.64980100 +H -2.01486800 2.31851000 -0.26261000 +H -3.68984600 0.49430100 -0.27553800 +H -2.98987400 -1.86008700 -0.00108100 +H -0.59539800 -2.43853500 0.29477600 +""", +) + +entry( + index = 242, + label = "C10H11_32", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {9,D} {17,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {16,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,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 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.51725,0.0800126,-1.81839e-05,-2.74893e-08,1.40517e-11,37806.2,40.1686], Tmin=(200,'K'), Tmax=(1061.48,'K')), + NASAPolynomial(coeffs=[12.2326,0.0559463,-2.87112e-05,7.09363e-09,-6.81083e-13,32899.4,-40.2342], Tmin=(1061.48,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (310.768,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} +1D rotors: +pivots: [6, 7], dihedral: [1, 6, 7, 8], rotor symmetry: 1, max scan energy: 30.44 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.05737000 1.08849700 -0.00747200 +H 0.00289900 0.00919200 -0.04446800 +C -1.22757900 1.83268200 -0.01872900 +C -0.95853300 3.19252700 0.00070800 +C 0.52803900 3.42703200 0.04080500 +C 1.15226800 1.99303200 0.02113500 +C 2.11200200 1.72349500 1.21841800 +C 2.69985100 0.33368400 1.24927600 +C 4.04273300 0.41140400 1.26901300 +C 4.44517700 1.82387400 1.24933000 +C 3.34475400 2.59693800 1.22057300 +H -2.22360200 1.40619100 -0.04465600 +H -1.69582100 3.98437600 -0.00092200 +H 0.87261500 4.03113800 -0.80681500 +H 0.81971200 3.98102600 0.94249500 +H 1.74733300 1.85141300 -0.88994700 +H 1.53740700 1.89450700 2.14213500 +H 2.10617000 -0.56982900 1.26651600 +H 4.73217300 -0.42298000 1.29955100 +H 5.47108200 2.17017500 1.25889100 +H 3.31676300 3.67784800 1.19885200 +""", +) + +entry( + index = 243, + label = "C10H11_33", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 C u1 p0 c0 {3,S} {5,S} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {9,B} {21,S} +9 C u0 p0 c0 {8,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.78786,0.0697635,4.12386e-07,-4.01388e-08,1.71505e-11,17216.5,34.7602], Tmin=(200,'K'), Tmax=(1057.88,'K')), + NASAPolynomial(coeffs=[8.71618,0.0611613,-3.15095e-05,7.78164e-09,-7.44761e-13,13253.1,-24.7357], Tmin=(1057.88,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (139.937,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 8, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.04396500 1.40115500 -0.00681900 +C 1.14714900 2.13606800 0.03357800 +C 2.37397600 1.46522900 0.03625600 +C 2.44329300 0.07998600 -0.00215700 +C 3.76727100 -0.65009600 -0.04458800 +C 3.68652600 -2.02195900 0.63746000 +C 2.55468000 -2.86289600 0.02846900 +C 1.27286200 -2.09282300 -0.04728700 +H 0.33883000 -2.64065500 -0.12198900 +C 1.23192500 -0.68472100 -0.03012400 +C -0.00503500 0.02035700 -0.03667300 +H -0.99849100 1.91600500 -0.01068100 +H 1.12033700 3.21919800 0.06400200 +H 3.29589200 2.03860800 0.06570500 +H 4.06455100 -0.79285100 -1.09346200 +H 4.54683100 -0.03495500 0.41443100 +H 4.64147600 -2.54781400 0.54830700 +H 3.49409200 -1.88098400 1.70672300 +H 2.85174300 -3.19509300 -0.98043900 +H 2.40748800 -3.78361100 0.60448800 +H -0.92754100 -0.55085900 -0.06118200 +""", +) + +entry( + index = 244, + label = "C10H11_34", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {4,S} {5,B} {8,B} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.89542,0.0730309,-9.71307e-06,-3.0946e-08,1.44663e-11,17265.9,36.8661], Tmin=(200,'K'), Tmax=(1046.86,'K')), + NASAPolynomial(coeffs=[8.78664,0.0598061,-3.02978e-05,7.33912e-09,-6.88889e-13,13517.5,-22.3788], Tmin=(1046.86,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (140.348,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 2.03 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.45942000 -1.53406600 0.00013200 +C 1.52308500 -0.37667500 0.00006400 +C 2.00774000 1.05164000 0.00042300 +C 0.72002500 1.92351100 -0.00021100 +C -0.41246300 0.91995100 -0.00000200 +C -1.77511300 1.14201400 0.00005300 +C -2.65351300 0.04713500 0.00007200 +C -2.15069400 -1.26028900 0.00002200 +C -0.78466000 -1.50200300 -0.00002000 +C 0.11272500 -0.40638000 -0.00000500 +H 3.11950500 -1.51471400 -0.87799800 +H 1.93508800 -2.49164200 -0.00010100 +H 3.11910900 -1.51492300 0.87857100 +H 2.64037300 1.25704600 -0.87400500 +H 2.63926200 1.25682800 0.87572800 +H 0.67350900 2.57581900 -0.87778600 +H 0.67317000 2.57683300 0.87657800 +H -2.16978000 2.15345700 0.00007400 +H -3.72472700 0.21304800 0.00012300 +H -2.84201300 -2.09642900 0.00002500 +H -0.41145000 -2.52006300 -0.00003500 +""", +) + +entry( + index = 245, + label = "C10H12_1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {6,B} {7,B} +6 C u0 p0 c0 {4,S} {5,B} {8,B} +7 C u0 p0 c0 {5,B} {10,B} {21,S} +8 C u0 p0 c0 {6,B} {9,B} {22,S} +9 C u0 p0 c0 {8,B} {10,B} {19,S} +10 C u0 p0 c0 {7,B} {9,B} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.58541,0.066355,1.25128e-05,-5.01493e-08,1.98966e-11,-227.387,33.0221], Tmin=(200,'K'), Tmax=(1058.16,'K')), + NASAPolynomial(coeffs=[6.71058,0.0673902,-3.48766e-05,8.63905e-09,-8.2811e-13,-3796.74,-16.0401], Tmin=(1058.16,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-5.01709,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 12} + +External symmetry: 2, optical isomers: 2 + +Geometry: +C 2.57385900 -0.69693600 -0.01975600 +C 2.57385400 0.69695500 0.01976400 +C 1.36476700 1.38064800 0.04046600 +C 0.13990200 0.70160300 0.02199000 +C -1.15501700 1.49382900 0.08079700 +C -2.38475600 0.68413800 -0.34391800 +C -2.38473700 -0.68415800 0.34397400 +C -1.15500800 -1.49383300 -0.08079600 +C 0.13990700 -0.70160200 -0.02199000 +C 1.36477700 -1.38063800 -0.04046100 +H 3.50955600 -1.24491100 -0.03347700 +H 3.50954700 1.24493700 0.03348900 +H 1.36253500 2.46637200 0.07131500 +H -1.30116700 1.84832700 1.11010700 +H -1.05928300 2.39340900 -0.53570100 +H -3.29675100 1.23986200 -0.10566700 +H -2.37671200 0.54160800 -1.43158100 +H -2.37664900 -0.54163100 1.43163800 +H -3.29673700 -1.23988800 0.10576000 +H -1.05925600 -2.39343400 0.53566900 +H -1.30118500 -1.84829400 -1.11011500 +H 1.36255300 -2.46636200 -0.07130700 +""", +) + +entry( + index = 246, + label = "C10H12_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {6,B} {8,B} +6 C u0 p0 c0 {3,S} {5,B} {7,B} +7 C u0 p0 c0 {6,B} {9,B} {19,S} +8 C u0 p0 c0 {5,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,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 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.03864,0.0740299,-4.75592e-06,-3.6736e-08,1.63605e-11,246.742,35.6012], Tmin=(200,'K'), Tmax=(1048.5,'K')), + NASAPolynomial(coeffs=[8.62319,0.0632284,-3.20402e-05,7.78565e-09,-7.34279e-13,-3631.09,-24.1714], Tmin=(1048.5,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-1.25796,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (527.969,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 3, 'C-H': 12} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.77 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.12676700 1.57116900 -0.02018700 +C 0.03825400 0.05041900 0.01262200 +C 0.83306000 -0.52554900 -1.18840000 +C 1.47600600 -1.83256900 -0.67031600 +C 1.61941900 -1.57289400 0.81380500 +C 2.39754300 -2.24544500 1.75033900 +C 2.36076500 -1.83835100 3.08518700 +C 1.54987700 -0.77246700 3.47489000 +C 0.76664700 -0.09996700 2.53474900 +C 0.80589900 -0.50216500 1.20301400 +H 0.84759300 2.06844600 0.00241800 +H -0.64747100 1.88622100 -0.92929700 +H -0.70841700 1.93241500 0.83247000 +H -0.96452800 -0.40217200 0.01744100 +H 0.20856800 -0.67478400 -2.07229900 +H 1.62305600 0.18384900 -1.45886000 +H 0.81195900 -2.68959900 -0.84186100 +H 2.42559600 -2.06357900 -1.16034700 +H 3.03188700 -3.07347200 1.45010900 +H 2.96899700 -2.35056200 3.82263000 +H 1.53112800 -0.46152600 4.51368800 +H 0.14052800 0.72966100 2.84618600 +""", +) + +entry( + index = 247, + label = "C10H13_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {5,S} {8,D} +7 C u1 p0 c0 {1,S} {9,S} {20,S} +8 C u0 p0 c0 {6,D} {10,S} {23,S} +9 C u0 p0 c0 {7,S} {10,D} {21,S} +10 C u0 p0 c0 {8,S} {9,D} {22,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,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 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.02992,0.0721727,8.1395e-06,-4.9032e-08,1.99886e-11,13631,36.0176], Tmin=(200,'K'), Tmax=(1056.23,'K')), + NASAPolynomial(coeffs=[7.60182,0.069359,-3.56702e-05,8.79355e-09,-8.40118e-13,9718.66,-19.8657], Tmin=(1056.23,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (109.976,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 2, 'C-H': 13} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.02942800 1.40513200 -0.02858100 +C 1.14102800 2.20176700 0.01468200 +C 2.41086400 1.57728500 0.04926400 +C 2.55390000 0.21838500 0.03162500 +C 3.88614000 -0.47477500 0.08720500 +C 3.94598800 -1.48560200 1.25254400 +C 2.75687500 -2.45412000 1.20814100 +C 1.41743700 -1.70757700 1.18160500 +C 1.34913300 -0.69395500 -0.00304900 +C 0.04250400 0.04454100 -0.04022600 +H -0.86397400 -0.55244800 -0.07419300 +H -0.99965400 1.89143000 -0.05332700 +H 1.06582100 3.28209600 0.02480300 +H 3.30120300 2.19924700 0.09065300 +H 4.04869100 -1.02496700 -0.85234900 +H 4.69513400 0.25675500 0.16936200 +H 4.89032700 -2.03851700 1.21832100 +H 3.93268700 -0.93610900 2.20115800 +H 2.83655800 -3.08515800 0.31320400 +H 2.78919600 -3.13024500 2.06867500 +H 0.58468400 -2.41426300 1.10025000 +H 1.27835400 -1.15487400 2.11743700 +H 1.42433200 -1.31724000 -0.91618300 +""", +) + +entry( + index = 248, + label = "C10H13_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {4,S} {8,D} +7 C u1 p0 c0 {2,S} {9,S} {20,S} +8 C u0 p0 c0 {6,D} {10,S} {21,S} +9 C u0 p0 c0 {7,S} {10,D} {23,S} +10 C u0 p0 c0 {8,S} {9,D} {22,S} +11 H u0 p0 c0 {1,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 {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} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.51363,0.0806355,-1.1185e-05,-3.37161e-08,1.5855e-11,15977.4,38.4027], Tmin=(200,'K'), Tmax=(1047.12,'K')), + NASAPolynomial(coeffs=[9.54571,0.0651435,-3.27912e-05,7.92495e-09,-7.44354e-13,11775.7,-28.3357], Tmin=(1047.12,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (129.297,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 2, 'C-H': 13} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.11 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.17514300 1.59340100 -0.26385500 +C -0.05906200 0.09757100 -0.03053700 +C 0.59789800 -0.78657900 -1.12092700 +C 2.06917900 -1.00743600 -0.66395100 +C 2.06943300 -0.63337600 0.79949500 +C 3.13227800 -0.35448500 1.60671400 +C 2.93408600 0.20070500 2.89567500 +C 1.62969100 0.57108400 3.31428100 +C 0.53093700 0.32692100 2.54239800 +H -0.45757600 0.61817000 2.88367000 +C 0.64726400 -0.43352100 1.25770000 +H 1.24205000 1.82914500 -0.31905500 +H -0.29038000 1.91377800 -1.20055000 +H -0.24891800 2.19257800 0.54609900 +H -1.13658000 -0.08919700 0.01962800 +H 0.07748800 -1.74757700 -1.17045400 +H 0.53238700 -0.33472400 -2.11347800 +H 2.38546100 -2.04393200 -0.82831200 +H 2.76970200 -0.38025200 -1.22476100 +H 4.14584300 -0.50826900 1.24604300 +H 3.78473900 0.40741900 3.53353800 +H 1.51118200 1.07475400 4.26870800 +H 0.20315700 -1.43855800 1.42462800 +""", +) + +entry( + index = 249, + label = "C10H14_1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {5,S} {10,D} {22,S} +9 C u0 p0 c0 {7,D} {10,S} {23,S} +10 C u0 p0 c0 {8,D} {9,S} {24,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,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 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.18231,0.0934156,-3.60906e-05,-1.31816e-08,9.85058e-12,14845.8,41.4157], Tmin=(200,'K'), Tmax=(1045.52,'K')), + NASAPolynomial(coeffs=[10.9491,0.0649128,-3.18713e-05,7.51249e-09,-6.89314e-13,10493.8,-34.0707], Tmin=(1045.52,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (119.65,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (573.699,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 2, 'C-H': 14} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.50 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 25.84 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.28848400 1.58074200 0.20204500 +C -0.17649000 0.15025700 -0.09702600 +C 0.54773400 -0.45605500 -1.28187100 +C 1.87168600 -1.15508100 -1.12674800 +C 0.65702800 -1.96662700 -1.52581700 +C 0.03727100 -2.89405800 -0.54118900 +C -0.94687600 -3.72869200 -0.91267200 +C -1.42753000 -3.75125100 -2.29466700 +C -0.73703800 -3.14305800 -3.26810400 +C 0.57986600 -2.46859000 -2.96638900 +H 1.35768100 1.60717400 0.43171000 +H 0.11825400 2.23900900 -0.65552600 +H -0.24976000 2.00238300 1.05547900 +H -0.02882100 -0.47266200 0.79024500 +H -1.25498600 0.14698300 -0.29332100 +H 0.43389700 0.11747300 -2.19963500 +H 2.64359600 -0.99749900 -1.87272000 +H 2.25071400 -1.29323800 -0.11865200 +H 0.36965400 -2.85986300 0.49116500 +H -1.41529100 -4.38346000 -0.18551800 +H -2.34931100 -4.27885600 -2.51688500 +H -1.07991600 -3.17500900 -4.29731100 +H 0.75987300 -1.64113700 -3.65990400 +H 1.39156900 -3.19358500 -3.14450000 +""", +) + +entry( + index = 250, + label = "C10H14_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {5,S} {7,D} {22,S} +10 C u0 p0 c0 {5,S} {8,D} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,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 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.15084,0.0930898,-3.56227e-05,-1.33776e-08,9.86311e-12,14431,41.6265], Tmin=(200,'K'), Tmax=(1045.4,'K')), + NASAPolynomial(coeffs=[10.7554,0.0652423,-3.20566e-05,7.55554e-09,-6.92822e-13,10137.6,-32.7091], Tmin=(1045.4,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (116.219,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (573.699,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 2, 'C-H': 14} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.22 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 26.86 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.50771500 -1.41505500 -0.91943900 +C -2.49785600 -0.26972400 0.09930500 +C -1.43357100 0.77063000 -0.18912600 +C -0.85832800 1.64519300 0.88101500 +C 0.03946800 0.59668700 0.21863100 +C 0.46290600 -0.58019400 1.01896000 +C 1.64628100 -1.17706000 0.86646100 +C 2.68038700 -0.73073300 -0.13121500 +C 2.24788300 0.48163400 -0.91051300 +C 1.06431500 1.07208900 -0.74513200 +H -3.30369300 -2.13240000 -0.70116500 +H -1.55548800 -1.95159500 -0.91279000 +H -2.66944000 -1.03732000 -1.93369000 +H -2.36693900 -0.67429900 1.10769200 +H -3.47511800 0.22878200 0.10352900 +H -1.54920600 1.24426500 -1.16165700 +H -0.65730900 2.68848800 0.66480300 +H -1.15388500 1.45077900 1.90681100 +H -0.22650500 -0.95228000 1.77026500 +H 1.89885300 -2.02941700 1.49086300 +H 3.63091500 -0.52537800 0.38415600 +H 2.91611000 -1.55580200 -0.82087600 +H 2.94974300 0.87967000 -1.63772000 +H 0.80989300 1.94753900 -1.33777200 +""", +) + +entry( + index = 251, + label = "C10H14_3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {5,S} {7,D} {22,S} +10 C u0 p0 c0 {5,S} {8,D} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,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 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.72398,0.0851205,-1.71748e-05,-2.88828e-08,1.44473e-11,13572.5,39.1054], Tmin=(200,'K'), Tmax=(1038.73,'K')), + NASAPolynomial(coeffs=[8.90205,0.0685733,-3.40353e-05,8.09601e-09,-7.48264e-13,9634.67,-24.7543], Tmin=(1038.73,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (109.242,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (577.856,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 2, 'C-H': 14} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 10.15 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.64452500 1.71382500 0.89006900 +C -1.53986000 0.21885400 0.63557800 +C -2.40573000 -0.45301200 -0.46027300 +C -1.21750300 -1.39428500 -0.77185400 +C -0.24203700 -0.39012000 -0.05118100 +C 0.40434900 0.54624500 -1.03409500 +C 1.70248300 0.84639400 -1.04415100 +C 2.69053000 0.28428800 -0.06214200 +C 2.06200400 -0.68443900 0.89891600 +C 0.76338900 -0.98285700 0.88963700 +H -2.62267900 1.96502500 1.31314000 +H -1.52031300 2.29163600 -0.02952000 +H -0.87929400 2.04679800 1.59790200 +H -1.68427400 -0.31836500 1.57973700 +H -2.61547200 0.23162700 -1.28699200 +H -3.34670200 -0.91027000 -0.14748900 +H -1.28435500 -2.33629100 -0.22162300 +H -0.99605300 -1.61540800 -1.81792600 +H -0.24270100 0.98675400 -1.78855800 +H 2.09039000 1.52557700 -1.79870100 +H 3.51377200 -0.20713700 -0.60194600 +H 3.17613400 1.10155100 0.49228900 +H 2.71880300 -1.15635000 1.62484200 +H 0.37474400 -1.69804000 1.61204200 +""", +) + +entry( + index = 252, + label = "C10H14_4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {5,S} {10,D} {22,S} +9 C u0 p0 c0 {7,D} {10,S} {23,S} +10 C u0 p0 c0 {8,D} {9,S} {24,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,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 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.80371,0.0850178,-1.47264e-05,-3.20831e-08,1.5577e-11,13928.9,39.044], Tmin=(200,'K'), Tmax=(1043.41,'K')), + NASAPolynomial(coeffs=[9.60735,0.0678895,-3.3878e-05,8.12271e-09,-7.57616e-13,9681.37,-29.3027], Tmin=(1043.41,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (112.13,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (577.856,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 2, 'C-H': 14} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 14.75 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.16890500 1.51786300 -0.05329900 +C 0.04062800 0.00779900 -0.05888900 +C 1.24452700 -0.46957400 -0.92096400 +C 2.06460100 -0.70266900 0.37327400 +C 0.75972600 -0.61619700 1.21965500 +C 0.78497000 0.24033500 2.45707000 +C -0.12060800 0.08232700 3.43440500 +C -1.12977800 -0.97542800 3.35746400 +C -0.99864600 -1.96521800 2.46455700 +C 0.20650300 -2.01269300 1.55879300 +H 0.76392000 2.05937100 0.13335400 +H -0.55231300 1.84920200 -1.02353500 +H -0.88663800 1.81746500 0.71476400 +H -0.90898000 -0.48458300 -0.28605900 +H 1.04160100 -1.39347300 -1.46657400 +H 1.64341700 0.26198300 -1.62762000 +H 2.62484800 -1.63813600 0.45208500 +H 2.74754500 0.12322200 0.58825300 +H 1.51642200 1.04136000 2.51214100 +H -0.12548100 0.74529800 4.29388400 +H -1.96442200 -0.95586000 4.05042400 +H -1.71726000 -2.77747000 2.42341500 +H -0.02001300 -2.55940800 0.63783700 +H 0.99552600 -2.59173500 2.06724400 +""", +) + +entry( + index = 253, + label = "C10H14_5", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +6 C u0 p0 c0 {9,S} {10,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {6,S} {7,D} {22,S} +10 C u0 p0 c0 {6,S} {8,D} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.2212,0.0749023,7.88194e-06,-4.99892e-08,2.0458e-11,6197.98,38.4659], Tmin=(200,'K'), Tmax=(1050.91,'K')), + NASAPolynomial(coeffs=[7.27176,0.0725416,-3.69517e-05,9.0303e-09,-8.56264e-13,2337.82,-16.6764], Tmin=(1050.91,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (48.0822,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (582.013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 2, 'C-H': 14} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.12180900 1.68413200 0.14046300 +C 1.60812700 1.94895900 -0.14443600 +C 2.30673500 0.74734100 0.50591700 +C 1.40372600 -0.43471200 0.11982200 +C -0.07198600 0.12015000 0.08500000 +C -0.85357700 -0.36069700 1.28509600 +C -1.99693000 -1.04063700 1.23029400 +C -2.66783800 -1.42645800 -0.05705400 +C -1.90523600 -0.96486000 -1.26616300 +C -0.76240900 -0.28551800 -1.19608000 +H -0.12898800 2.03955300 1.14513200 +H -0.55201400 2.19269200 -0.55248300 +H 1.79837600 1.94839300 -1.22400100 +H 1.94805900 2.91266500 0.24379000 +H 3.34071400 0.61409000 0.17716200 +H 2.32598000 0.87580100 1.59433100 +H 1.67340000 -0.79444800 -0.87823900 +H 1.49153400 -1.28747600 0.79659200 +H -0.42395300 -0.11899600 2.25534100 +H -2.48567300 -1.34461800 2.15209100 +H -2.80437400 -2.51763000 -0.09479200 +H -3.69040300 -1.02090100 -0.08255700 +H -2.32713600 -1.20748100 -2.23782700 +H -0.26664400 0.01816500 -2.11608800 +""", +) + +entry( + index = 254, + label = "C10H14_6", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {8,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {6,S} {10,D} {22,S} +9 C u0 p0 c0 {7,D} {10,S} {23,S} +10 C u0 p0 c0 {8,D} {9,S} {24,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.23962,0.075033,7.86612e-06,-5.01153e-08,2.05118e-11,5986.98,37.553], Tmin=(200,'K'), Tmax=(1052.09,'K')), + NASAPolynomial(coeffs=[7.43006,0.0723456,-3.68865e-05,9.02858e-09,-8.57651e-13,2066.38,-18.5514], Tmin=(1052.09,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (46.3147,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (582.013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 2, 'C-H': 14} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.05788400 1.57643700 0.28508600 +C 1.46971300 1.96038700 -0.17675700 +C 2.32966800 0.83139400 0.40748100 +C 1.48317000 -0.43505800 0.16759500 +C -0.02012300 0.01639000 0.13613500 +C -0.82811500 -0.56396600 1.27859200 +C -2.14257000 -0.80345600 1.17577800 +C -2.85567000 -0.56363500 -0.08023700 +C -2.17390400 -0.33945600 -1.21028100 +C -0.66707700 -0.38283600 -1.21391100 +H -0.06031100 1.84638400 1.33988500 +H -0.74376300 2.07514100 -0.26391400 +H 1.53373500 1.95549100 -1.27108100 +H 1.77171900 2.95521500 0.16092700 +H 3.32445400 0.76319700 -0.04014500 +H 2.46895300 0.99948500 1.48121700 +H 1.74689000 -0.88220500 -0.79583600 +H 1.65904400 -1.20330100 0.92453600 +H -0.31629200 -0.71043700 2.22651200 +H -2.70371000 -1.16172600 2.03288200 +H -3.94045700 -0.58604400 -0.07866300 +H -2.69155400 -0.18920000 -2.15241700 +H -0.26195200 0.24974500 -2.01110600 +H -0.36014000 -1.41073400 -1.46538600 +""", +) + +entry( + index = 255, + label = "C11H10", + molecule = +""" +1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {6,B} {7,B} +5 C u0 p0 c0 {2,B} {9,B} {15,S} +6 C u0 p0 c0 {4,B} {9,B} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {18,S} +8 C u0 p0 c0 {3,B} {11,B} {21,S} +9 C u0 p0 c0 {5,B} {6,B} {16,S} +10 C u0 p0 c0 {7,B} {11,B} {19,S} +11 C u0 p0 c0 {8,B} {10,B} {20,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.39257,0.0804316,-2.31767e-05,-2.1335e-08,1.19616e-11,10937.8,36.1], Tmin=(200,'K'), Tmax=(1050.63,'K')), + NASAPolynomial(coeffs=[10.8859,0.0571476,-2.88678e-05,6.98131e-09,-6.54943e-13,6642.6,-35.7796], Tmin=(1050.63,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (87.4979,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 5, 'C-H': 10} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 8.02 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02978600 1.52779800 -0.02478200 +C -0.01433800 0.01887400 -0.01543800 +C -0.03598500 -0.68338800 -1.20087900 +C -0.02313200 -2.09641600 -1.23071100 +C 0.01157200 -2.81145400 -0.06190300 +C 0.03509600 -2.14049700 1.18864100 +C 0.07079400 -2.85732900 2.41270500 +C 0.09359000 -2.20091700 3.61881400 +C 0.08163900 -0.78926100 3.65286400 +C 0.04704500 -0.06467700 2.48469700 +C 0.02243100 -0.70820200 1.21837100 +H 0.85865700 1.94455400 0.46054100 +H -0.05815800 1.90527300 -1.04810000 +H -0.90249000 1.92637200 0.50259000 +H -0.06406600 -0.13783800 -2.13858800 +H -0.04124300 -2.60907500 -2.18604200 +H 0.02140900 -3.89624600 -0.07525700 +H 0.07982400 -3.94193700 2.37822000 +H 0.12090600 -2.76224200 4.54602800 +H 0.10006700 -0.27541700 4.60756700 +H 0.03856900 1.01722300 2.53164000 +""", +) + +entry( + index = 256, + label = "C11H11_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,S} {8,B} +6 C u0 p0 c0 {1,S} {3,D} {18,S} +7 C u1 p0 c0 {1,S} {5,S} {17,S} +8 C u0 p0 c0 {5,B} {10,B} {19,S} +9 C u0 p0 c0 {4,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {11,B} {20,S} +11 C u0 p0 c0 {9,B} {10,B} {21,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.9466,0.0889253,-3.41881e-05,-1.41423e-08,1.01386e-11,24249.1,38.9925], Tmin=(200,'K'), Tmax=(1051.42,'K')), + NASAPolynomial(coeffs=[11.9844,0.0588725,-2.94765e-05,7.06775e-09,-6.58066e-13,19630.7,-40.8214], Tmin=(1051.42,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (197.918,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (527.969,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 4, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.99 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02971600 1.50030000 0.00151100 +C -0.01119400 -0.00889300 0.01234900 +C -0.02882800 -0.69869100 -1.14338700 +C -0.01338800 -2.19403000 -1.23261000 +C 0.02269900 -2.86811900 0.09537500 +H 0.03488400 -3.95296600 0.12091000 +C 0.04151100 -2.16012400 1.29820500 +C 0.07636000 -2.83475700 2.55356800 +C 0.09521200 -2.13686700 3.74283100 +C 0.08012400 -0.73424800 3.73468100 +C 0.04581100 -0.04608600 2.52195100 +C 0.02574600 -0.71740700 1.29760100 +H 0.85730000 1.91623900 0.49030900 +H -0.05756900 1.87726200 -1.02191100 +H -0.90363400 1.89448200 0.53029400 +H -0.05632900 -0.15570800 -2.08398300 +H -0.88813300 -2.53927100 -1.81238900 +H 0.84374900 -2.51917900 -1.84921700 +H 0.08788200 -3.91977400 2.55561800 +H 0.12184800 -2.67274600 4.68531200 +H 0.09511300 -0.18369900 4.66808200 +H 0.03466400 1.03680100 2.53780900 +""", +) + +entry( + index = 257, + label = "C11H11_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {7,S} {8,B} +5 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {3,B} {11,B} {22,S} +7 C u0 p0 c0 {4,S} {9,D} {18,S} +8 C u0 p0 c0 {4,B} {10,B} {19,S} +9 C u0 p0 c0 {5,S} {7,D} {17,S} +10 C u0 p0 c0 {8,B} {11,B} {20,S} +11 C u0 p0 c0 {6,B} {10,B} {21,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.91555,0.0869233,-2.78735e-05,-2.04742e-08,1.21879e-11,22837.8,39.8965], Tmin=(200,'K'), Tmax=(1053.58,'K')), + NASAPolynomial(coeffs=[12.3123,0.0586054,-2.95506e-05,7.15943e-09,-6.74491e-13,17992,-42.1327], Tmin=(1053.58,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (186.156,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (527.969,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 8, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.83 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.03883100 1.60053300 -0.05464500 +C -0.01391400 0.04807600 0.01094500 +C 0.48010100 -0.52845400 -1.28550900 +H -0.08317800 -0.28397600 -2.18037900 +C 1.62450900 -1.27369000 -1.37456600 +C 2.37215800 -1.61383700 -0.23570300 +C 1.92134800 -1.24691700 1.07430800 +C 2.61344100 -1.66795400 2.23130000 +C 2.14573700 -1.36165200 3.49785600 +C 0.96470300 -0.62890000 3.64295100 +C 0.27630200 -0.19626300 2.51117200 +C 0.73653700 -0.47871100 1.22609800 +H 1.07195700 1.94096100 -0.15532400 +H -0.52958900 1.96674300 -0.91426800 +H -0.38343900 2.04584100 0.84918700 +H -1.07549900 -0.21890000 0.12632600 +H 1.96120900 -1.61937900 -2.34690100 +H 3.27988400 -2.19829500 -0.33239700 +H 3.52158700 -2.25008500 2.11230900 +H 2.68986900 -1.69662000 4.37389100 +H 0.58361800 -0.39672200 4.63090600 +H -0.64047200 0.37274000 2.63311400 +""", +) + +entry( + index = 258, + label = "C11H11_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,S} {8,B} +6 C u0 p0 c0 {1,S} {7,D} {17,S} +7 C u0 p0 c0 {5,S} {6,D} {18,S} +8 C u0 p0 c0 {5,B} {10,B} {19,S} +9 C u0 p0 c0 {4,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {11,B} {20,S} +11 C u0 p0 c0 {9,B} {10,B} {21,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,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 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.57628,0.0823404,-1.98794e-05,-2.57953e-08,1.34793e-11,24279.5,39.1037], Tmin=(200,'K'), Tmax=(1049.43,'K')), + NASAPolynomial(coeffs=[10.5488,0.0612117,-3.09857e-05,7.50075e-09,-7.03813e-13,19933.4,-32.4323], Tmin=(1049.43,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (198.316,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (527.969,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 8, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 0.88 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02566300 1.47828200 -0.05698300 +C -0.00969800 -0.02402200 -0.01363000 +C -0.03139300 -0.73869400 -1.33413500 +C -0.01412100 -2.23374700 -1.24607800 +C 0.01723400 -2.87928700 -0.07251400 +C 0.03746200 -2.17679300 1.19842700 +C 0.06953400 -2.87296100 2.40654500 +C 0.08954500 -2.20594000 3.62951400 +C 0.07747900 -0.80455300 3.64927800 +C 0.04561700 -0.08484300 2.46952100 +C 0.02394700 -0.73609600 1.20173800 +H 0.86299800 1.91325600 0.41665700 +H -0.05632600 1.83967400 -1.08717300 +H -0.89651400 1.89568300 0.46306600 +H -0.91392500 -0.41290900 -1.91463200 +H 0.81753500 -0.39486300 -1.95303000 +H -0.02856100 -2.78962500 -2.17828800 +H 0.02845500 -3.96493700 -0.04641000 +H 0.07887400 -3.95829200 2.38343100 +H 0.11446500 -2.76605700 4.55688200 +H 0.09338100 -0.27854000 4.59773500 +H 0.03706400 0.99726500 2.51039900 +""", +) + +entry( + index = 259, + label = "C11H11_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {5,B} {8,B} +4 C u0 p0 c0 {2,S} {5,S} {7,D} +5 C u0 p0 c0 {3,B} {4,S} {9,B} +6 C u1 p0 c0 {1,S} {7,S} {17,S} +7 C u0 p0 c0 {4,D} {6,S} {18,S} +8 C u0 p0 c0 {3,B} {10,B} {19,S} +9 C u0 p0 c0 {5,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {11,B} {20,S} +11 C u0 p0 c0 {9,B} {10,B} {21,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,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 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.64802,0.0921548,-4.213e-05,-6.45848e-09,7.66843e-12,22096.4,43.0402], Tmin=(200,'K'), Tmax=(1042.5,'K')), + NASAPolynomial(coeffs=[10.1748,0.0618477,-3.12277e-05,7.48424e-09,-6.90651e-13,17979.2,-30.1463], Tmin=(1042.5,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (179.623,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (527.969,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 4, 'C-H': 11} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 7.14 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.03276300 1.56252600 -0.03679700 +C -0.01405100 0.06041600 -0.01450400 +C -0.03240500 -0.66423300 -1.22449800 +C -0.01782300 -2.02952400 -1.28292100 +H -0.03308100 -2.53475600 -2.24244600 +C 0.01817200 -2.87334600 -0.04989900 +C 0.03942900 -2.08546500 1.24374000 +C 0.07507600 -2.76728800 2.45828000 +C 0.09542500 -2.08940200 3.67435100 +C 0.07992900 -0.69424400 3.68058300 +C 0.04449000 0.00384400 2.48348600 +C 0.02316100 -0.66470200 1.23850100 +H 0.85345400 1.99085000 0.44708500 +H -0.06153400 1.93392000 -1.06264600 +H -0.90535400 1.96920900 0.48868100 +H -0.05954900 -0.10152100 -2.15348400 +H -0.84420000 -3.55905100 -0.04506900 +H 0.89274800 -3.54247600 -0.08388100 +H 0.08715700 -3.85341800 2.45114000 +H 0.12322900 -2.64262300 4.60619300 +H 0.09573200 -0.15325600 4.62031000 +H 0.03313700 1.08641900 2.50551400 +""", +) + +entry( + index = 260, + label = "C11H12_1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {5,B} {8,B} +5 C u0 p0 c0 {4,B} {7,S} {9,B} +6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 C u0 p0 c0 {5,S} {6,D} {19,S} +8 C u0 p0 c0 {4,B} {11,B} {23,S} +9 C u0 p0 c0 {5,B} {10,B} {20,S} +10 C u0 p0 c0 {9,B} {11,B} {21,S} +11 C u0 p0 c0 {8,B} {10,B} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,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 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.79916,0.08459,-1.74273e-05,-2.97402e-08,1.49031e-11,8488.67,38.6595], Tmin=(200,'K'), Tmax=(1049.73,'K')), + NASAPolynomial(coeffs=[10.7034,0.0640944,-3.23742e-05,7.84421e-09,-7.38135e-13,3948.29,-35.2616], Tmin=(1049.73,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (66.8883,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 4, 'C-H': 12} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 14.09 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.71512000 -1.52075800 1.13122100 +C -1.26572800 -1.02542600 -0.25919800 +C -2.22260700 0.05144900 -0.80949600 +C -1.97714900 1.40510700 -0.19316700 +C -0.75717100 1.76038300 0.22602800 +C 0.38857300 0.85339600 0.10767100 +C 1.70247600 1.31314900 0.26016600 +C 2.78398300 0.45172300 0.10334500 +C 2.56090800 -0.88722700 -0.20799500 +C 1.25498300 -1.35714700 -0.35005200 +C 0.16326700 -0.50641600 -0.19408100 +H -2.72396100 -1.94268000 1.08230700 +H -1.72239900 -0.70256800 1.85573400 +H -1.04031100 -2.29451200 1.50504000 +H -1.28859400 -1.88206000 -0.94105000 +H -3.25901000 -0.26208900 -0.64780400 +H -2.09872700 0.13580400 -1.89916100 +H -2.80256900 2.10775200 -0.13808600 +H -0.57728300 2.75268300 0.62873400 +H 1.87248600 2.35945700 0.49407600 +H 3.79565600 0.82400500 0.21973600 +H 3.39763200 -1.56438300 -0.33852400 +H 1.08276200 -2.40334300 -0.58514500 +""", +) + +entry( + index = 261, + label = "C11H12_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,B} {8,B} +5 C u0 p0 c0 {3,S} {6,S} {7,D} +6 C u0 p0 c0 {4,B} {5,S} {9,B} +7 C u0 p0 c0 {2,S} {5,D} {19,S} +8 C u0 p0 c0 {4,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {11,B} {21,S} +11 C u0 p0 c0 {9,B} {10,B} {22,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.77271,0.0854792,-2.13573e-05,-2.54558e-08,1.34883e-11,7908.29,38.6212], Tmin=(200,'K'), Tmax=(1045.38,'K')), + NASAPolynomial(coeffs=[10.1835,0.0645346,-3.23856e-05,7.77574e-09,-7.24239e-13,3635.03,-31.9427], Tmin=(1045.38,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (62.1122,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 4, 'C-H': 12} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.30 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.07735200 1.50653400 0.01490500 +C 0.00128900 0.00083600 -0.00978100 +C -0.01472200 -0.67850500 -1.16812000 +C 0.02221600 -2.18325000 -1.22314900 +C 0.81535200 -2.74815100 -0.04074700 +C 0.40143700 -2.11016600 1.26622600 +C 0.41845100 -2.82112100 2.46279300 +C 0.09380700 -2.20580500 3.67175200 +C -0.24770100 -0.85771500 3.68510100 +C -0.26852100 -0.13494900 2.49463000 +C 0.04643700 -0.74225700 1.27156700 +H 0.75039000 1.94209200 0.58402500 +H -0.04407600 1.91014100 -0.99838900 +H -1.00522000 1.85458800 0.48171400 +H -0.09657100 -0.13500300 -2.10520100 +H -1.00599200 -2.57500300 -1.20830300 +H 0.46295700 -2.52037600 -2.16587500 +H 0.71148400 -3.83502400 0.01637700 +H 1.88202200 -2.53959600 -0.20510500 +H 0.69306800 -3.87145900 2.44994900 +H 0.10966200 -2.77661100 4.59349900 +H -0.50019000 -0.36697200 4.61848500 +H -0.54190600 0.91288100 2.52035600 +""", +) + +entry( + index = 262, + label = "C11H12_3", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {2,S} {6,B} {8,B} +6 C u0 p0 c0 {4,S} {5,B} {9,B} +7 C u0 p0 c0 {2,S} {4,D} {19,S} +8 C u0 p0 c0 {5,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {11,B} {21,S} +11 C u0 p0 c0 {9,B} {10,B} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.94184,0.0895054,-3.22186e-05,-1.56476e-08,1.04712e-11,8914.47,41.2094], Tmin=(200,'K'), Tmax=(1047.65,'K')), + NASAPolynomial(coeffs=[10.8006,0.0629886,-3.14113e-05,7.48477e-09,-6.91531e-13,4610.77,-32.5272], Tmin=(1047.65,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (70.4385,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (548.755,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 8, 'C-H': 12} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.33 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 21.63 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.94659000 -1.19985100 -0.74773500 +C -2.49150900 -0.43170500 0.50675200 +C -1.25676400 0.39453300 0.28281800 +C -1.18872800 1.73328500 0.14156900 +C 0.22654400 2.19518700 -0.09894500 +C 1.00389600 0.90121600 -0.06941200 +C 2.36142300 0.66071700 -0.21481800 +C 2.82819600 -0.65495000 -0.13031500 +C 1.94184300 -1.70781600 0.10073100 +C 0.57429100 -1.47025500 0.24772000 +C 0.10546900 -0.15952500 0.15883700 +H -3.83210700 -1.80431100 -0.53289600 +H -2.16359500 -1.86718300 -1.11532200 +H -3.19556100 -0.50625200 -1.55483000 +H -2.30748100 -1.14491900 1.31915800 +H -3.30186400 0.22054800 0.84549500 +H -2.03231900 2.41080400 0.19165200 +H 0.56789700 2.89757300 0.67219000 +H 0.33038700 2.71684400 -1.05909800 +H 3.05621100 1.47604300 -0.38975300 +H 3.88720000 -0.85877900 -0.24270200 +H 2.32064400 -2.72183200 0.16696000 +H -0.10488500 -2.29587300 0.43054500 +""", +) + +entry( + index = 263, + label = "C11H12_4", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {5,B} {8,B} +5 C u0 p0 c0 {4,B} {7,S} {9,B} +6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {5,S} {6,D} {19,S} +8 C u0 p0 c0 {4,B} {11,B} {23,S} +9 C u0 p0 c0 {5,B} {10,B} {20,S} +10 C u0 p0 c0 {9,B} {11,B} {21,S} +11 C u0 p0 c0 {8,B} {10,B} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,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 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.10698,0.0908437,-3.28829e-05,-1.64564e-08,1.09795e-11,10424.2,40.994], Tmin=(200,'K'), Tmax=(1049.66,'K')), + NASAPolynomial(coeffs=[11.8096,0.0617029,-3.08277e-05,7.38189e-09,-6.86639e-13,5766.64,-38.9622], Tmin=(1049.66,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (82.8823,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (548.755,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 4, 'C-H': 12} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.43 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.33 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.03691700 1.59495600 0.03617700 +C 0.01051900 0.06418500 0.05603700 +C -1.41139300 -0.53924400 -0.01397700 +C -2.13935900 -0.28834000 -1.31958400 +C -2.52175500 -1.44205900 -1.89219400 +C -2.10477200 -2.57095900 -1.05615600 +C -2.26806700 -3.94572500 -1.21565600 +C -1.75821400 -4.79933400 -0.23622200 +C -1.09855700 -4.28726200 0.88187800 +C -0.93640600 -2.90681200 1.04318100 +C -1.44006200 -2.05341900 0.07358100 +H 1.06055400 1.96668400 0.13128200 +H -0.37174000 1.99606300 -0.89504400 +H -0.54584100 2.01236700 0.86348400 +H 0.59965600 -0.33378600 -0.77658900 +H 0.48943500 -0.29262600 0.97369500 +H -1.99739200 -0.11181400 0.81397800 +H -2.32364100 0.70221500 -1.71370700 +H -3.06034100 -1.54096800 -2.82670300 +H -2.78118700 -4.34785400 -2.08278200 +H -1.87529400 -5.87206900 -0.34412900 +H -0.70923100 -4.96552800 1.63296300 +H -0.42534200 -2.51984200 1.91900500 +""", +) + +entry( + index = 264, + label = "C11H13_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +5 C u1 p0 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {5,S} {6,B} {9,B} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {22,S} +11 C u0 p0 c0 {9,B} {10,B} {23,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.17808,0.0926773,-3.25033e-05,-1.68638e-08,1.10131e-11,14546.7,44.4196], Tmin=(200,'K'), Tmax=(1046.14,'K')), + NASAPolynomial(coeffs=[10.7156,0.0662704,-3.29469e-05,7.83058e-09,-7.21956e-13,10177.8,-30.2232], Tmin=(1046.14,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (117.146,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (573.699,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 9, 'C-H': 13} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.98 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 10.56 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.56670100 0.09758600 -0.19522400 +C -0.03254900 0.02996900 -0.02936200 +C 0.67515000 -0.53303800 -1.21867600 +C 0.73765900 -2.01217000 -1.51408400 +C 1.53543500 -2.13378000 -2.84365200 +C 1.88781400 -0.70689500 -3.20282900 +C 2.60582400 -0.22927900 -4.28135600 +C 2.81031300 1.15274200 -4.41730200 +C 2.28945100 2.04021600 -3.46693100 +C 1.56622500 1.57753300 -2.37698300 +C 1.35511100 0.18543500 -2.22658500 +H -1.83906400 0.74081200 -1.03562500 +H -1.98925300 -0.89331500 -0.38130200 +H -2.03712800 0.49776800 0.70750000 +H 0.34548200 1.03387400 0.18935500 +H 0.19568300 -0.58332500 0.85250800 +H 1.22770000 -2.55480900 -0.69397500 +H -0.26427100 -2.45231800 -1.60112600 +H 2.43234600 -2.74910200 -2.72359900 +H 0.93788600 -2.60380500 -3.63102200 +H 3.01078200 -0.91224300 -5.02175000 +H 3.37260700 1.53547200 -5.26124500 +H 2.45475100 3.10563300 -3.58663500 +H 1.16784900 2.27634100 -1.64992900 +""", +) + +entry( + index = 265, + label = "C11H13_2", + 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} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 C u1 p0 c0 {2,S} {4,S} {7,S} +6 C u0 p0 c0 {3,S} {7,B} {8,B} +7 C u0 p0 c0 {5,S} {6,B} {9,B} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {22,S} +11 C u0 p0 c0 {9,B} {10,B} {23,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.7452,0.0839557,-1.12193e-05,-3.5184e-08,1.64596e-11,12748.2,40.8197], Tmin=(200,'K'), Tmax=(1043.67,'K')), + NASAPolynomial(coeffs=[9.01591,0.069762,-3.52044e-05,8.48871e-09,-7.93005e-13,8611.29,-24.4814], Tmin=(1043.67,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (102.335,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (577.856,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 3, 'C-H': 13} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 2.00 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.08464500 1.51717100 0.13205400 +C -0.00302200 0.02496800 -0.00993400 +C -1.30407000 -0.73122500 -0.04383800 +C -1.17162600 -2.14278800 -0.62321100 +C 0.00621800 -2.87255500 0.02842500 +C 1.28869400 -2.08996400 -0.12944700 +C 2.51039300 -2.73631800 -0.25266900 +C 3.70878300 -2.02576700 -0.36277600 +C 3.67884200 -0.62873800 -0.35257000 +C 2.47426800 0.04241900 -0.23766200 +C 1.23836400 -0.65685800 -0.12473400 +H 0.05593900 2.02917200 -0.83122000 +H -1.06559600 1.81687000 0.50994500 +H 0.67111500 1.91470300 0.81586100 +H -1.71567000 -0.79145200 0.97815000 +H -2.04319500 -0.15521200 -0.61525000 +H -2.10072800 -2.70140300 -0.47682400 +H -1.00084800 -2.07782400 -1.70349700 +H -0.20777700 -3.00806700 1.09836900 +H 0.12681900 -3.87525300 -0.39168900 +H 2.53054900 -3.82217200 -0.25941900 +H 4.64995100 -2.55487400 -0.45792600 +H 4.60157300 -0.06544400 -0.44105100 +H 2.47186800 1.12532100 -0.24679500 +""", +) + +entry( + index = 266, + label = "C11H13_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {6,B} {8,B} +6 C u0 p0 c0 {5,B} {7,S} {9,B} +7 C u1 p0 c0 {3,S} {6,S} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {24,S} +9 C u0 p0 c0 {6,B} {10,B} {21,S} +10 C u0 p0 c0 {9,B} {11,B} {22,S} +11 C u0 p0 c0 {8,B} {10,B} {23,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.13084,0.089411,-2.10502e-05,-2.83405e-08,1.47215e-11,13677.2,40.8285], Tmin=(200,'K'), Tmax=(1047.43,'K')), + NASAPolynomial(coeffs=[10.8668,0.0671104,-3.373e-05,8.12729e-09,-7.60524e-13,9035.87,-35.5085], Tmin=(1047.43,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (109.868,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (577.856,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 9, 'C-H': 13} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 14.62 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.15435700 1.54871800 -0.05056400 +C 0.04693300 0.02959100 0.01106800 +C 0.73834400 -0.48608200 -1.26431000 +C 0.86070300 -2.01405600 -1.25945700 +C 1.43649700 -2.51223300 0.02652500 +H 1.87988100 -3.50258100 0.05289800 +C 1.43079100 -1.74348000 1.20517500 +C 2.06518100 -2.22455700 2.38572800 +C 2.08577800 -1.47828800 3.54768400 +C 1.47393600 -0.22112900 3.57705300 +C 0.83624900 0.26960200 2.43224800 +C 0.79060300 -0.45775600 1.24977000 +H 0.80440700 2.07528700 -0.02092400 +H -0.66075300 1.82183300 -0.98036600 +H -0.76861200 1.91906800 0.77305500 +H -0.95218600 -0.43345000 0.03834900 +H 0.17932900 -0.15549900 -2.14514900 +H 1.73780400 -0.03979200 -1.33182600 +H -0.13483000 -2.45947600 -1.42378700 +H 1.47169000 -2.35343500 -2.10410200 +H 2.54441400 -3.19776200 2.35381100 +H 2.57757400 -1.86550200 4.43332000 +H 1.48961400 0.37406700 4.48284600 +H 0.36360900 1.24290200 2.48136500 +""", +) + +entry( + index = 267, + label = "C11H13_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {6,B} {8,B} +6 C u0 p0 c0 {5,B} {7,S} {9,B} +7 C u1 p0 c0 {3,S} {6,S} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {24,S} +9 C u0 p0 c0 {6,B} {10,B} {21,S} +10 C u0 p0 c0 {9,B} {11,B} {22,S} +11 C u0 p0 c0 {8,B} {10,B} {23,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.49254,0.0981713,-4.37529e-05,-7.79021e-09,8.35974e-12,15677.3,43.3639], Tmin=(200,'K'), Tmax=(1053.51,'K')), + NASAPolynomial(coeffs=[11.985,0.0646893,-3.20802e-05,7.6037e-09,-6.99091e-13,11013,-38.7725], Tmin=(1053.51,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (126.417,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (573.699,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 3, 'C-H': 13} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.85 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 25.26 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.02635200 1.59443800 -0.04237300 +C 0.04638200 0.06286700 -0.02748000 +C 0.67886300 -0.53387800 1.24322800 +C -0.14891800 -0.27587100 2.54511600 +C -0.32786300 -1.62826600 3.17229300 +H -0.84112600 -1.79560600 4.11069400 +C 0.22636200 -2.63140600 2.36046800 +C 0.26504700 -4.03590000 2.53168400 +C 0.88595000 -4.81617000 1.56829600 +C 1.47213800 -4.23229100 0.43690000 +C 1.44023200 -2.84073000 0.25742200 +C 0.82361000 -2.04589300 1.20500100 +H 1.04014800 2.00154500 0.02685800 +H -0.42133800 1.97274000 -0.96520800 +H -0.55065200 2.00094100 0.79314400 +H -0.97290800 -0.32761400 -0.12997100 +H 0.59965300 -0.29681000 -0.90156700 +H 1.67598500 -0.08849100 1.35807100 +H 0.35104900 0.43033600 3.21921400 +H -1.12071200 0.18080700 2.30800000 +H -0.18650100 -4.49202800 3.40594200 +H 0.92030400 -5.89347700 1.68977600 +H 1.95464300 -4.86015500 -0.30335400 +H 1.90310100 -2.40119800 -0.62044300 +""", +) + +entry( + index = 268, + label = "C11H14_1", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {4,S} {6,B} {8,B} +8 C u0 p0 c0 {7,B} {10,B} {22,S} +9 C u0 p0 c0 {6,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {23,S} +11 C u0 p0 c0 {9,B} {10,B} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.92099,0.0857292,-8.2571e-06,-3.92305e-08,1.78522e-11,-3680.66,39.9481], Tmin=(200,'K'), Tmax=(1043.41,'K')), + NASAPolynomial(coeffs=[8.87087,0.0730471,-3.67798e-05,8.86608e-09,-8.29098e-13,-7911.82,-25.9256], Tmin=(1043.41,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-34.3693,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (602.799,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 9, 'C-H': 14} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.62 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.59897700 2.23244100 0.44985800 +C 1.29666000 0.92388100 -0.30026300 +C 2.31588900 -0.15558500 0.10308100 +C 1.92478500 -1.53810900 -0.41566300 +C 0.59766700 -1.96431400 0.21351600 +C -0.47403500 -0.89698300 0.09256300 +C -1.81849100 -1.27130600 0.20826500 +C -2.84528600 -0.34294800 0.09961400 +C -2.53196100 0.99286400 -0.14101400 +C -1.20142300 1.37625200 -0.25671600 +C -0.15173600 0.45423900 -0.13295300 +H 1.40698500 2.11844300 1.52087300 +H 2.65102500 2.50429400 0.32182200 +H 1.00077600 3.07137600 0.09013100 +H 1.44111200 1.11957700 -1.37290000 +H 3.30591800 0.13448200 -0.26321600 +H 2.38712300 -0.19218300 1.19836700 +H 1.82618400 -1.50893800 -1.50766300 +H 2.70369900 -2.27194300 -0.18720000 +H 0.23536600 -2.89336200 -0.23764700 +H 0.76333100 -2.18773600 1.27628000 +H -2.05646700 -2.31666700 0.38170300 +H -3.87869200 -0.65828900 0.19143700 +H -3.31920000 1.73191600 -0.24114300 +H -0.97490900 2.41779700 -0.45373000 +""", +) + +entry( + index = 269, + label = "C11H14_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {4,S} {6,B} {8,B} +8 C u0 p0 c0 {7,B} {10,B} {22,S} +9 C u0 p0 c0 {6,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {23,S} +11 C u0 p0 c0 {9,B} {10,B} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.2312,0.0916385,-2.23285e-05,-2.74492e-08,1.44375e-11,-2379.99,42.1589], Tmin=(200,'K'), Tmax=(1042.77,'K')), + NASAPolynomial(coeffs=[10.0663,0.0706397,-3.52899e-05,8.43559e-09,-7.8232e-13,-6784.78,-30.3738], Tmin=(1042.77,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-23.6652,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 3, 'C-H': 14} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 10.90 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 22.28 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.52649900 -0.82278300 -0.35244600 +C 2.01882700 -0.79193300 -0.62088200 +C 1.18962700 -0.17961500 0.53069000 +C 1.34641200 1.36279400 0.66462200 +C 0.16533600 1.97784100 -0.12688500 +C -0.87921500 0.88400500 -0.09140900 +C -2.23758800 0.95817100 -0.38560400 +C -3.01990800 -0.19339500 -0.28768400 +C -2.44616300 -1.40575900 0.09760300 +C -1.08292800 -1.48021100 0.38688200 +C -0.30268100 -0.33096800 0.29247400 +H 3.75416400 -1.41149900 0.54193300 +H 4.06538400 -1.27185900 -1.19118300 +H 3.93528100 0.17996700 -0.19978300 +H 1.66494000 -1.81324200 -0.79845000 +H 1.81379700 -0.23810800 -1.54488000 +H 1.48897600 -0.67850600 1.45981900 +H 2.31754000 1.72145000 0.31722300 +H 1.25679400 1.64308100 1.71792200 +H -0.18555400 2.91662500 0.31013400 +H 0.45062900 2.19999600 -1.16246000 +H -2.68884700 1.90016000 -0.68080600 +H -4.08106500 -0.14514900 -0.50623000 +H -3.06459300 -2.29302700 0.17776600 +H -0.64186600 -2.42473700 0.69003200 +""", +) + +entry( + index = 270, + label = "C11H15_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {2,S} {5,S} {9,D} +8 C u1 p0 c0 {2,S} {10,S} {23,S} +9 C u0 p0 c0 {7,D} {11,S} {24,S} +10 C u0 p0 c0 {8,S} {11,D} {26,S} +11 C u0 p0 c0 {9,S} {10,D} {25,S} +12 H u0 p0 c0 {1,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 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.38264,0.0922465,-1.36567e-05,-3.70553e-08,1.75611e-11,14761.7,43.8085], Tmin=(200,'K'), Tmax=(1041.98,'K')), + NASAPolynomial(coeffs=[9.44862,0.0761358,-3.81814e-05,9.16579e-09,-8.53719e-13,10288.3,-27.257], Tmin=(1041.98,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (118.741,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 2, 'C-H': 15} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.02801800 -1.36544700 -0.01912100 +C -2.16632600 -0.29835600 0.66564600 +C -1.28861200 0.52550000 -0.28940200 +C -0.89599700 1.90558600 0.30641200 +C 0.48585200 2.24541100 -0.29096200 +C 1.13410800 0.89496600 -0.30591700 +C 2.36443500 0.53968700 0.15915000 +C 2.70109800 -0.82488500 0.34145900 +C 1.70993200 -1.82056900 0.15870700 +C 0.45521500 -1.51628200 -0.28697500 +H -0.27285500 -2.30744000 -0.42184300 +C 0.09836100 -0.12402500 -0.72174500 +H -3.62175000 -1.92146500 0.71179400 +H -2.42801700 -2.09055500 -0.57440300 +H -3.72252600 -0.90554700 -0.72927800 +H -2.83305800 0.39158500 1.19639500 +H -1.53261900 -0.75748800 1.43298400 +H -1.86742000 0.70288200 -1.20260100 +H -0.79827700 1.81684500 1.39398700 +H -1.65452700 2.66691100 0.10597300 +H 0.36569100 2.63541500 -1.31236700 +H 1.04103700 2.98925400 0.28454500 +H 3.07487600 1.30782000 0.45149500 +H 3.68636000 -1.09925900 0.69804800 +H 1.95366200 -2.85130600 0.39668700 +H 0.07947500 -0.14033900 -1.83016800 +""", +) + +entry( + index = 271, + label = "C11H15_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {2,S} {5,S} {9,D} +8 C u1 p0 c0 {2,S} {10,S} {23,S} +9 C u0 p0 c0 {7,D} {11,S} {24,S} +10 C u0 p0 c0 {8,S} {11,D} {26,S} +11 C u0 p0 c0 {9,S} {10,D} {25,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,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 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.32756,0.091411,-1.31093e-05,-3.72299e-08,1.75796e-11,9898.31,41.7198], Tmin=(200,'K'), Tmax=(1042.37,'K')), + NASAPolynomial(coeffs=[9.49077,0.0753873,-3.77765e-05,9.07005e-09,-8.45538e-13,5424.23,-29.296], Tmin=(1042.37,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (78.3302,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (627.743,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 2, 'C-H': 15} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 10.49 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.18380900 1.58764300 -0.01314000 +C 0.01153500 0.06598000 -0.02570200 +C 0.73378100 -0.42712400 -1.29527500 +C 2.21283100 -0.01703200 -1.34268500 +C 2.96158900 -0.48225400 -0.07659700 +C 2.24341700 -0.06821600 1.17687600 +C 2.84305500 0.61385800 2.19831500 +C 2.14563900 0.96851200 3.37749100 +C 0.78271000 0.60976200 3.51946500 +C 0.12301900 -0.06026200 2.53298300 +H -0.92078800 -0.33264300 2.65968900 +C 0.78368300 -0.45398200 1.24394500 +H 0.76852300 2.12195400 0.02457500 +H -0.71752700 1.91215000 -0.91155100 +H -0.76551800 1.90128400 0.85649500 +H -0.98202500 -0.39880300 -0.00179900 +H 0.66843900 -1.52203000 -1.33548800 +H 0.21176000 -0.05253700 -2.18245400 +H 2.68914000 -0.44141600 -2.23239300 +H 2.29870700 1.07074100 -1.43206600 +H 3.02791700 -1.58111600 -0.10319500 +H 3.98822700 -0.10470700 -0.07341600 +H 3.89191500 0.88364900 2.10647700 +H 2.65386100 1.50510800 4.16919500 +H 0.25903300 0.87268100 4.43330500 +H 0.72947800 -1.55679000 1.15385800 +""", +) + +entry( + index = 272, + label = "C11H16_1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {9,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {7,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {11,S} {26,S} +11 C u0 p0 c0 {9,D} {10,S} {27,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 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.09803,0.0861671,5.88169e-06,-5.40598e-08,2.24791e-11,169.48,40.1245], Tmin=(200,'K'), Tmax=(1046.06,'K')), + NASAPolynomial(coeffs=[7.60901,0.082282,-4.16857e-05,1.01214e-08,-9.53395e-13,-4098.03,-21.7039], Tmin=(1046.06,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-2.50559,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 2, 'C-H': 16} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.45723700 -0.52129900 -1.15540100 +C -1.72945200 -1.28100600 -0.75625400 +C -2.82093300 -0.32014100 -0.26647400 +C -2.30870300 0.56215000 0.87959100 +C -1.01530800 1.29878200 0.49943300 +C 0.11464300 0.37105000 -0.01339100 +C 0.64907100 -0.51888500 1.10068700 +C 1.92065000 -0.94330800 1.11789900 +C 2.87266800 -0.52427100 0.08865900 +C 2.57196100 0.49609500 -0.72423800 +C 1.27176900 1.24247100 -0.55918500 +H 0.31582600 -1.21669000 -1.49417500 +H -0.69113000 0.13294200 -2.00661000 +H -2.09211800 -1.86224200 -1.61030500 +H -1.49610800 -2.00585300 0.03237500 +H -3.13641900 0.31941700 -1.10134900 +H -3.70803600 -0.87765600 0.05135300 +H -3.07172900 1.29378500 1.16497300 +H -2.14068100 -0.05934200 1.76727000 +H -1.24348700 2.02219200 -0.29428600 +H -0.64769600 1.87916900 1.35255400 +H -0.03992800 -0.85807300 1.86676000 +H 2.26188800 -1.61680100 1.89791600 +H 3.82571700 -1.03727600 0.01318200 +H 3.27998500 0.84116500 -1.47100400 +H 0.96347400 1.69669800 -1.50674700 +H 1.44701200 2.08112400 0.13406800 +""", +) + +entry( + index = 273, + label = "C11H16_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {6,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {11,S} {26,S} +11 C u0 p0 c0 {9,D} {10,S} {27,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.55153,0.0950296,-1.56417e-05,-3.60529e-08,1.73582e-11,1840.28,42.7404], Tmin=(200,'K'), Tmax=(1038.7,'K')), + NASAPolynomial(coeffs=[9.24195,0.0784981,-3.90419e-05,9.30718e-09,-8.61972e-13,-2583.38,-27.9672], Tmin=(1038.7,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (11.2346,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 2, 'C-H': 16} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.68 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.50031800 2.10396200 -0.27705600 +C -1.40685300 0.71255600 0.34883500 +C -2.42137100 -0.30470200 -0.22655800 +C -1.79170300 -1.71037600 -0.01899200 +C -0.42664700 -1.45521500 0.65565500 +C -0.02804200 -0.00749800 0.24339800 +C 0.50292100 -0.03325700 -1.18017700 +C 1.81468100 -0.13125600 -1.43900100 +C 2.79752700 -0.15968600 -0.35532200 +C 2.43494900 0.16428700 0.89233900 +C 1.02409300 0.60706700 1.18841500 +H -1.30340700 2.07289400 -1.35258200 +H -2.50062400 2.52369300 -0.13384400 +H -0.78596200 2.80102700 0.16996100 +H -1.60761900 0.81274700 1.42412200 +H -2.58784500 -0.10948600 -1.29090900 +H -3.39529200 -0.20614100 0.25948900 +H -2.42308700 -2.36029200 0.59093600 +H -1.65812100 -2.21580100 -0.97858400 +H 0.33314100 -2.19119100 0.38636300 +H -0.53772200 -1.48132100 1.74620400 +H -0.21064600 -0.04999800 -1.99803200 +H 2.16726400 -0.21208900 -2.46241600 +H 3.82298900 -0.43002300 -0.58467900 +H 3.16267100 0.17728100 1.69760800 +H 0.99470800 1.70546500 1.11098200 +H 0.75501600 0.37405400 2.22434500 +""", +) + +entry( + index = 274, + label = "C11H16_3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {10,S} {11,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {7,S} {8,D} {25,S} +11 C u0 p0 c0 {7,S} {9,D} {26,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 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.07409,0.0860332,5.81961e-06,-5.38456e-08,2.2402e-11,618.31,40.0263], Tmin=(200,'K'), Tmax=(1044.44,'K')), + NASAPolynomial(coeffs=[7.41325,0.0825176,-4.17658e-05,1.01247e-08,-9.51925e-13,-3571.3,-20.5944], Tmin=(1044.44,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (1.24444,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 10, 'C-H': 16} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.78816000 0.50693500 1.26433200 +C 2.09505500 -0.29845500 1.26607700 +C 2.92144000 -0.03865000 -0.00018200 +C 2.09496000 -0.30185400 -1.26566800 +C 0.78805700 0.50355000 -1.26599800 +C -0.09717300 0.27668100 -0.00048200 +C -0.66589500 -1.12760100 0.00144900 +C -1.96483900 -1.42222700 0.00201700 +C -3.05497700 -0.38966500 0.00077200 +C -2.51502800 1.01179800 -0.00122000 +C -1.21471400 1.29577600 -0.00176600 +H 0.19635100 0.28184100 2.15654100 +H 1.03417900 1.57605600 1.31300700 +H 2.67716100 -0.04101900 2.15717100 +H 1.87564000 -1.36953000 1.34617400 +H 3.25834700 1.00646600 -0.00160400 +H 3.82501200 -0.65701400 0.00061000 +H 2.67699100 -0.04683300 -2.15750400 +H 1.87549400 -1.37313200 -1.34285200 +H 1.03405600 1.57254000 -1.31755200 +H 0.19617400 0.27605800 -2.15755000 +H 0.04890000 -1.94461100 0.00247500 +H -2.27562600 -2.46389800 0.00345400 +H -3.71259800 -0.54022300 -0.86847800 +H -3.71234500 -0.53784900 0.87062300 +H -3.24124100 1.82040600 -0.00222800 +H -0.89714000 2.33675500 -0.00321900 +""", +) + +entry( + index = 275, + label = "C11H16_4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {6,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {11,S} {26,S} +11 C u0 p0 c0 {9,D} {10,S} {27,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.14872,0.114281,-6.76394e-05,1.30154e-08,1.50423e-12,11900.7,46.6652], Tmin=(200,'K'), Tmax=(1106.74,'K')), + NASAPolynomial(coeffs=[12.6383,0.0717901,-3.46902e-05,8.01049e-09,-7.18004e-13,7071.45,-41.0553], Tmin=(1106.74,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (94.8433,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (644.372,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 2, 'C-H': 16} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.78 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.28 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 25.82 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.11029200 1.59220400 0.20518000 +C 0.01315300 0.06544800 0.27221600 +C -1.32782300 -0.47471500 -0.24480500 +C -1.41118500 -1.98645900 -0.19247700 +C -1.86329900 -2.71366900 1.04558600 +C -2.73562300 -2.76101800 -0.19090400 +C -4.00906700 -1.99269700 -0.22221700 +C -4.86490600 -2.12850400 -1.24811200 +C -4.56906100 -3.04087700 -2.35336000 +C -3.58585900 -3.94467600 -2.24868000 +C -2.79949800 -4.07510500 -0.96629300 +H 1.07599100 1.94828200 0.57422700 +H -0.00554600 1.95087800 -0.82242600 +H -0.67061200 2.06530700 0.80896700 +H 0.82900800 -0.37838700 -0.31098400 +H 0.16084300 -0.26958900 1.30527400 +H -2.14195100 -0.03231800 0.33912400 +H -1.47980400 -0.13877900 -1.27827500 +H -0.62711400 -2.48476400 -0.75898400 +H -1.35196600 -3.62428000 1.33960500 +H -2.21652900 -2.11441700 1.87934300 +H -4.21792000 -1.29305900 0.58044300 +H -5.77904400 -1.54535600 -1.28185400 +H -5.16870500 -2.97781400 -3.25551000 +H -3.37722800 -4.63677600 -3.05820300 +H -1.78708900 -4.43953600 -1.16689600 +H -3.27926700 -4.84591400 -0.34020400 +""", +) + +entry( + index = 276, + label = "C11H16_5", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {10,S} {11,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {6,S} {8,D} {25,S} +11 C u0 p0 c0 {6,S} {9,D} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.97851,0.103279,-3.4838e-05,-1.97862e-08,1.25254e-11,10545.2,45.4863], Tmin=(200,'K'), Tmax=(1043,'K')), + NASAPolynomial(coeffs=[10.9185,0.0755596,-3.72724e-05,8.80646e-09,-8.08551e-13,5837.87,-34.6798], Tmin=(1043,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (83.4594,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (648.529,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 10, 'C-H': 16} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.06 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 28.93 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.25091100 1.77408000 0.02630700 +C -0.02059100 0.26603800 -0.02457700 +C 0.70347500 -0.42682100 -1.17146800 +C 2.24587500 -0.58933300 -1.14741600 +C 2.07385300 -1.97315000 -1.81968400 +C 0.56362700 -1.99624600 -1.37611800 +C 0.38092200 -2.75239600 -0.08902000 +C -0.57637800 -3.65451500 0.12319600 +C -1.60580900 -4.02843600 -0.90499200 +C -1.40439800 -3.31225600 -2.21017300 +C -0.43508500 -2.42026900 -2.41099700 +H 1.31728300 1.98317400 0.15471500 +H -0.07352800 2.26588100 -0.89621500 +H -0.28038300 2.24500800 0.85801600 +H 0.27251400 -0.18976700 0.92738000 +H -1.09778800 0.08900700 -0.12738000 +H 0.41101400 0.04918000 -2.11543300 +H 2.84169500 0.15662800 -1.67664400 +H 2.62914700 -0.67287700 -0.12624600 +H 2.16029100 -1.91450200 -2.90765400 +H 2.69374000 -2.79872500 -1.46407800 +H 1.09645800 -2.54900800 0.70376200 +H -0.62903000 -4.16549500 1.08092200 +H -1.58920400 -5.11612200 -1.07016500 +H -2.61569800 -3.82594300 -0.51729800 +H -2.09191400 -3.55274500 -3.01674700 +H -0.34297700 -1.94199200 -3.38420300 +""", +) + +entry( + index = 277, + label = "C11H16_6", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {6,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {11,S} {26,S} +11 C u0 p0 c0 {9,D} {10,S} {27,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.9949,0.103522,-3.52167e-05,-1.95321e-08,1.24595e-11,10640.5,45.195], Tmin=(200,'K'), Tmax=(1043.22,'K')), + NASAPolynomial(coeffs=[10.9761,0.0755335,-3.72677e-05,8.80628e-09,-8.08574e-13,5916.27,-35.3361], Tmin=(1043.22,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (84.2438,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (648.529,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 2, 'C-H': 16} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.15 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 32.43 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.06483900 1.70095900 -0.23016200 +C 0.02180400 0.19282500 0.03209500 +C -1.34154700 -0.48706100 0.00124500 +C -2.10895300 -0.60394800 -1.34289200 +C -2.61616300 -1.99668700 -0.89735500 +C -1.48640900 -2.06100000 0.17932500 +C -0.26806100 -2.80681500 -0.30553300 +C 0.61632000 -3.34367400 0.54769900 +C 0.41602400 -3.25719900 1.99530100 +C -0.76772900 -2.87397600 2.49009100 +C -1.91806000 -2.57058000 1.56277900 +H 0.92475600 2.16551900 -0.20374300 +H -0.50229300 1.91140200 -1.21087100 +H -0.68520800 2.19921200 0.52177400 +H 0.67982700 -0.27035500 -0.71062700 +H 0.49088900 0.01503400 1.00633200 +H -1.99384500 -0.01610500 0.74733800 +H -2.85976600 0.15594500 -1.56758600 +H -1.42255500 -0.67037100 -2.19220900 +H -3.60249300 -1.94166400 -0.42866800 +H -2.62911800 -2.79725200 -1.64055500 +H -0.08962900 -2.85456500 -1.37616900 +H 1.50646700 -3.84018800 0.17464200 +H 1.23470800 -3.52709300 2.65420300 +H -0.93885300 -2.83715600 3.56128600 +H -2.60636200 -1.85114100 2.01850100 +H -2.50131100 -3.49725700 1.42856900 +""", +) + +entry( + index = 278, + label = "C11H16_7", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +6 C u0 p0 c0 {10,S} {11,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {6,S} {8,D} {25,S} +11 C u0 p0 c0 {6,S} {9,D} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.53683,0.095172,-1.64429e-05,-3.51004e-08,1.70277e-11,1535.93,43.2555], Tmin=(200,'K'), Tmax=(1037.69,'K')), + NASAPolynomial(coeffs=[9.06014,0.0787423,-3.91349e-05,9.31462e-09,-8.6089e-13,-2808.19,-26.3183], Tmin=(1037.69,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (8.72125,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 2, 'C-H': 16} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.90 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.79831700 1.14328300 -0.23715500 +C 0.10137200 -0.08950100 -0.21979700 +C 1.36268700 0.01659900 -1.10358300 +C 2.38344900 -0.99699200 -0.51711400 +C 1.72626700 -1.55972700 0.76631100 +C 0.64670000 -0.51857800 1.18832400 +C 1.29455100 0.63927600 1.91392500 +C 0.94973600 1.05780800 3.13044700 +C -0.14716000 0.43267100 3.94467500 +C -0.79428000 -0.72810900 3.24423600 +C -0.43447600 -1.14291900 2.03113400 +H -0.25964000 2.03338700 0.09951600 +H -1.17077200 1.33810900 -1.24743600 +H -1.66276300 1.00910500 0.41886400 +H -0.48698400 -0.94560700 -0.57774000 +H 1.12997700 -0.18280200 -2.15268400 +H 1.76210300 1.03499200 -1.06273300 +H 2.61588300 -1.79795000 -1.22257600 +H 3.33061000 -0.50285800 -0.28683100 +H 1.22406700 -2.50827100 0.54747800 +H 2.44086100 -1.75256200 1.56940100 +H 2.10597000 1.14616600 1.39771600 +H 1.48131700 1.89230400 3.58049600 +H 0.24996100 0.10763500 4.91799300 +H -0.90474100 1.18970200 4.19717100 +H -1.59028400 -1.24339400 3.77525300 +H -0.94532300 -1.99458700 1.58549000 +""", +) + +entry( + index = 279, + label = "C11H16_8", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {10,S} {11,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {6,S} {8,D} {25,S} +11 C u0 p0 c0 {6,S} {9,D} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.98976,0.113892,-6.81699e-05,1.4479e-08,8.059e-13,11589,46.0403], Tmin=(200,'K'), Tmax=(1126.59,'K')), + NASAPolynomial(coeffs=[12.6378,0.0717873,-3.46546e-05,7.98713e-09,-7.14004e-13,6768,-40.9291], Tmin=(1126.59,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (92.3657,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (644.372,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 2, 'C-H': 16} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.78 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.34 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 26.83 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.12143800 1.58247800 -0.32168500 +C 0.25503800 0.06107200 -0.21300300 +C 0.43469300 -0.42515500 1.23264300 +C 0.56701100 -1.93190900 1.32867000 +C 1.89181900 -2.62182700 1.20292400 +C 1.16373300 -2.64967800 2.54908500 +C 1.72472200 -1.86806800 3.68022200 +C 1.62833500 -2.25666800 4.95246900 +C 0.94201000 -3.52359900 5.38577400 +C 0.41135400 -4.32061700 4.22516700 +C 0.51795500 -3.92361600 2.95728600 +H 1.01183000 2.08696800 0.06677800 +H -0.01163500 1.89838100 -1.35993200 +H -0.73880900 1.94611400 0.24902100 +H -0.63270300 -0.41579500 -0.64537800 +H 1.10632500 -0.27918000 -0.81365400 +H 1.31659600 0.06121700 1.66249200 +H -0.42065200 -0.09473700 1.83545400 +H -0.27522100 -2.46576100 0.89393000 +H 1.95994600 -3.55152300 0.64926100 +H 2.78088900 -2.00189700 1.14564800 +H 2.24682400 -0.94631500 3.44486200 +H 2.06799700 -1.64226000 5.73307100 +H 1.63622500 -4.13993100 5.97699300 +H 0.12445600 -3.28707200 6.08410500 +H -0.07828900 -5.26294200 4.45360900 +H 0.11552500 -4.54479300 2.16069700 +""", +) + +entry( + index = 280, + label = "C12H7_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {17,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {9,B} {13,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {4,B} {7,B} {16,S} +9 C u0 p0 c0 {6,B} {10,B} {18,S} +10 C u1 p0 c0 {2,B} {9,B} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.11092,0.0939087,-6.146e-05,1.1368e-08,2.33135e-12,74044.8,39.6364], Tmin=(200,'K'), Tmax=(1075.97,'K')), + NASAPolynomial(coeffs=[15.7248,0.0449221,-2.24952e-05,5.39626e-09,-5.03044e-13,68773.7,-58.2732], Tmin=(1075.97,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (611.93,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 7, 'C#C': 1, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.03073600 -1.20906500 -0.00360400 +C -0.02879900 -0.00446800 0.00265000 +C -0.03341900 1.42257400 0.01037200 +C -1.24432100 2.09872200 0.03104600 +C -1.29322400 3.51560400 0.03946100 +C -0.10696000 4.16986400 0.02632300 +C 1.16585000 3.59008300 0.00528300 +C 2.37933400 4.32537600 -0.00779300 +C 3.58671300 3.67215700 -0.02821600 +C 3.63180300 2.25964000 -0.03637800 +C 2.47348500 1.51919800 -0.02411000 +C 1.20626200 2.15226900 -0.00305200 +H -0.03963000 -2.27131400 -0.00907700 +H -2.16740000 1.53103800 0.04101200 +H -2.24686700 4.03100100 0.05574300 +H 2.32949800 5.40765500 -0.00134900 +H 4.51072100 4.23883000 -0.03820900 +H 4.59172000 1.75605100 -0.05253100 +H 2.51268000 0.43658300 -0.03027900 +""", +) + +entry( + index = 281, + label = "C12H7_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {6,B} {10,B} +3 C u0 p0 c0 {1,B} {8,B} {16,S} +4 C u0 p0 c0 {1,B} {9,B} {17,S} +5 C u0 p0 c0 {9,B} {10,B} {11,S} +6 C u0 p0 c0 {2,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {8,B} {14,S} +8 C u0 p0 c0 {3,B} {7,B} {15,S} +9 C u0 p0 c0 {4,B} {5,B} {18,S} +10 C u1 p0 c0 {2,B} {5,B} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.10374,0.0939845,-6.18973e-05,1.1902e-08,2.13753e-12,74783.5,39.8241], Tmin=(200,'K'), Tmax=(1076.82,'K')), + NASAPolynomial(coeffs=[15.6703,0.044976,-2.25065e-05,5.39334e-09,-5.02157e-13,69538.3,-57.7203], Tmin=(1076.82,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (618.081,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 5, 'C#C': 1, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.02118800 -1.25092000 -0.00360500 +C -0.00652100 -0.04755000 0.00310900 +C -0.00944200 1.37809000 0.01090900 +C -1.15377300 2.12388100 0.03052700 +C -1.25067500 3.51588500 0.03970000 +C -2.47149100 4.24069100 0.06043000 +C -2.46089200 5.61381500 0.06806100 +C -1.23669300 6.32259800 0.05536400 +C -0.03889500 5.64846400 0.03527200 +C -0.00171300 4.23195100 0.02676700 +C 1.21178900 3.49054600 0.00609000 +C 1.21991000 2.12071300 -0.00168000 +H 0.03645200 -2.31302100 -0.00948800 +H -3.40433400 3.68982300 0.07011800 +H -3.39568400 6.16232900 0.08399800 +H -1.24765500 7.40657400 0.06158700 +H 0.89841500 6.19509900 0.02551000 +H 2.15069100 4.03345400 -0.00375000 +H 2.15274300 1.56898800 -0.01754000 +""", +) + +entry( + index = 282, + label = "C12H7_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {6,B} +2 C u0 p0 c0 {1,B} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {10,B} {11,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {1,B} {9,B} {13,S} +7 C u0 p0 c0 {4,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 C u0 p0 c0 {6,B} {10,B} {18,S} +10 C u1 p0 c0 {3,B} {9,B} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.11153,0.0941007,-6.20948e-05,1.20397e-08,2.10139e-12,74412.2,39.6949], Tmin=(200,'K'), Tmax=(1077,'K')), + NASAPolynomial(coeffs=[15.7028,0.0449453,-2.2493e-05,5.39036e-09,-5.01899e-13,69157.9,-58.048], Tmin=(1077,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (614.99,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 5, 'C#C': 1, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.04254900 -1.23161000 -0.00369000 +C -0.03873400 -0.02750700 0.00254900 +C -0.02533800 1.39784200 0.00999000 +C -1.17806900 2.13163900 0.03070200 +C -1.28859800 3.51559900 0.03994800 +C -0.11065500 4.23562200 0.02685100 +C 1.14838900 3.57799200 0.00498100 +C 2.36295500 4.31326100 -0.00863700 +C 3.57742400 3.67306300 -0.02992200 +C 3.63325900 2.26162000 -0.03853300 +C 2.47834600 1.51555800 -0.02574900 +C 1.21105400 2.14715700 -0.00384800 +H -0.05870900 -2.29377300 -0.00901900 +H -2.25281100 4.01036400 0.05666800 +H -0.13564300 5.32077200 0.03313000 +H 2.31354300 5.39698700 -0.00197100 +H 4.49633600 4.24798100 -0.04024800 +H 4.59617700 1.76358800 -0.05541000 +H 2.52102200 0.43333400 -0.03219300 +""", +) + +entry( + index = 283, + label = "C12H7_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {9,B} +3 C u0 p0 c0 {1,B} {6,B} {17,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {1,B} {8,B} {16,S} +6 C u0 p0 c0 {3,B} {10,B} {11,S} +7 C u0 p0 c0 {4,B} {8,B} {14,S} +8 C u0 p0 c0 {5,B} {7,B} {15,S} +9 C u0 p0 c0 {2,B} {10,B} {18,S} +10 C u1 p0 c0 {6,B} {9,B} +11 C u0 p0 c0 {6,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.12705,0.0944291,-6.28577e-05,1.27071e-08,1.89695e-12,74606.4,39.8143], Tmin=(200,'K'), Tmax=(1077.87,'K')), + NASAPolynomial(coeffs=[15.7652,0.0448486,-2.24285e-05,5.37105e-09,-4.99785e-13,69341.2,-58.2783], Tmin=(1077.87,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (616.6,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 5, 'C#C': 1, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.00851400 -1.25257900 -0.00351700 +C -0.00091300 -0.04902600 0.00286000 +C -0.00906800 1.37667900 0.01057900 +C -1.20519800 2.11747700 0.03102400 +C -1.31757800 3.46277300 0.03992800 +C -0.11189700 4.23219800 0.02755400 +C -0.11632000 5.64883200 0.03540300 +C 1.06377800 6.35374800 0.02304600 +C 2.30361100 5.67422000 0.00226200 +C 2.34113800 4.30156300 -0.00579100 +C 1.14243300 3.53902300 0.00655000 +C 1.16436200 2.12243600 -0.00150900 +H 0.01419400 -2.31480900 -0.00915600 +H -2.27886000 3.96623900 0.05595500 +H -1.06762700 6.16983400 0.05142900 +H 1.04745100 7.43777800 0.02919400 +H 3.22619700 6.24316900 -0.00740100 +H 3.29153700 3.77884600 -0.02185900 +H 2.11805600 1.60560700 -0.01754200 +""", +) + +entry( + index = 284, + label = "C12H7_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {6,B} {10,B} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {17,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {2,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {14,S} +8 C u0 p0 c0 {4,B} {9,B} {16,S} +9 C u0 p0 c0 {8,B} {10,B} {18,S} +10 C u1 p0 c0 {2,B} {9,B} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.11031,0.0938282,-6.11996e-05,1.10959e-08,2.42378e-12,73867.4,39.6598], Tmin=(200,'K'), Tmax=(1075.58,'K')), + NASAPolynomial(coeffs=[15.7319,0.0449164,-2.2498e-05,5.39905e-09,-5.03537e-13,68590.1,-58.3057], Tmin=(1075.58,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (610.454,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 5, 'C#C': 1, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.03020400 -1.21262700 -0.00360400 +C -0.02800800 -0.00802500 0.00251800 +C -0.03273200 1.41869900 0.01014500 +C -1.23872700 2.10248300 0.03098300 +C -1.28138800 3.51022400 0.03921800 +C -0.12022700 4.24398300 0.02668400 +C 1.13734200 3.58936800 0.00523100 +C 2.37011700 4.25232400 -0.00882300 +C 3.59701600 3.68059600 -0.02955800 +C 3.63637600 2.25770100 -0.03775600 +C 2.47399000 1.52340200 -0.02499300 +C 1.20186800 2.15202100 -0.00348100 +H -0.03916900 -2.27491600 -0.00896400 +H -2.16150000 1.53548100 0.04113400 +H -2.24227700 4.01118000 0.05565500 +H -0.14359800 5.32710200 0.03286400 +H 4.51324400 4.26036400 -0.03967300 +H 4.59745100 1.75494200 -0.05427500 +H 2.51522500 0.44138700 -0.03121600 +""", +) + +entry( + index = 285, + label = "C12H7_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {9,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {1,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {5,B} {6,B} {15,S} +8 C u0 p0 c0 {2,B} {10,B} {18,S} +9 C u0 p0 c0 {3,B} {10,B} {17,S} +10 C u1 p0 c0 {8,B} {9,B} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.12798,0.0942223,-6.21202e-05,1.19117e-08,2.1707e-12,73893.7,39.6649], Tmin=(200,'K'), Tmax=(1076.66,'K')), + NASAPolynomial(coeffs=[15.794,0.0448332,-2.24426e-05,5.3816e-09,-5.01502e-13,68607.3,-58.6483], Tmin=(1076.66,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (610.668,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 5, 'C#C': 1, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02977500 -1.21796300 -0.00396500 +C -0.02193300 -0.01326300 0.00235700 +C -0.03207400 1.41233100 0.01030900 +C -1.25184100 2.08711900 0.03135200 +C -1.22043800 3.47409600 0.03846000 +C -0.11327000 4.25336600 0.02700500 +C 1.15221800 3.59081000 0.00546200 +C 2.36930800 4.31957600 -0.00787000 +C 3.57867200 3.66936500 -0.02870500 +C 3.62504200 2.25759100 -0.03708900 +C 2.46420500 1.52221100 -0.02451600 +C 1.19734500 2.15898100 -0.00304700 +H -0.04069000 -2.28029200 -0.00957200 +H -2.18044100 1.52957200 0.04158800 +H -0.15397400 5.33757300 0.03342200 +H 2.32647200 5.40342300 -0.00136400 +H 4.50156400 4.23826300 -0.03885100 +H 4.58409000 1.75255400 -0.05360200 +H 2.50120900 0.43979600 -0.03080300 +""", +) + +entry( + index = 286, + label = "C12H7_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {8,B} +3 C u0 p0 c0 {1,B} {6,B} {7,S} +4 C u0 p0 c0 {1,B} {9,S} {12,B} +5 C u0 p0 c0 {2,B} {10,B} {14,S} +6 C u0 p0 c0 {3,B} {10,B} {16,S} +7 C u0 p0 c0 {3,S} {9,D} {17,S} +8 C u0 p0 c0 {2,B} {11,B} {13,S} +9 C u0 p0 c0 {4,S} {7,D} {18,S} +10 C u0 p0 c0 {5,B} {6,B} {15,S} +11 C u0 p0 c0 {8,B} {12,B} {19,S} +12 C u1 p0 c0 {4,B} {11,B} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.25825,0.0760201,-1.8036e-05,-2.62955e-08,1.35019e-11,60516.7,35.4064], Tmin=(200,'K'), Tmax=(1071.83,'K')), + NASAPolynomial(coeffs=[13.1163,0.0504263,-2.6698e-05,6.75846e-09,-6.60935e-13,55395.3,-48.3499], Tmin=(1071.83,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (499.71,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.05020000 1.33460000 0.00810000 +C 1.23560000 2.08520000 0.00120000 +C 2.45910000 1.43030000 -0.01330000 +C 2.50120000 0.00520000 -0.02100000 +C 3.65500000 -0.83020000 -0.03590000 +C 3.51490000 -2.20550000 -0.04170000 +C 2.24410000 -2.84380000 -0.03330000 +C 1.10640000 -2.06300000 -0.01880000 +C -0.34360000 -2.30350000 -0.00680000 +C -0.99660000 -1.10890000 0.00530000 +C -0.00510000 -0.02450000 0.00170000 +C 1.27290000 -0.65800000 -0.01320000 +H 1.19980000 3.16900000 0.00710000 +H 3.37990000 2.00470000 -0.01870000 +H 4.64480000 -0.38630000 -0.04270000 +H 4.40440000 -2.82540000 -0.05300000 +H 2.19240000 -3.92760000 -0.03830000 +H -0.81080000 -3.27870000 -0.00740000 +H -2.06740000 -0.96380000 0.01590000 +""", +) + +entry( + index = 287, + label = "C12H7_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {10,B} +3 C u0 p0 c0 {4,B} {7,B} {11,S} +4 C u0 p0 c0 {2,B} {3,B} {13,S} +5 C u0 p0 c0 {1,B} {8,B} {15,S} +6 C u0 p0 c0 {1,B} {7,B} {16,S} +7 C u0 p0 c0 {3,B} {6,B} {17,S} +8 C u0 p0 c0 {5,B} {9,B} {14,S} +9 C u0 p0 c0 {8,B} {10,B} {18,S} +10 C u1 p0 c0 {2,B} {9,B} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,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 {9,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.12556,0.0941895,-6.2081e-05,1.18887e-08,2.17704e-12,74104.6,39.7914], Tmin=(200,'K'), Tmax=(1076.53,'K')), + NASAPolynomial(coeffs=[15.7879,0.0448242,-2.24327e-05,5.37852e-09,-5.01196e-13,68820.8,-58.4774], Tmin=(1076.53,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (612.423,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 7, 'C#C': 1, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.03608600 -1.24136700 -0.00399300 +C 0.00236100 -0.03770200 0.00297400 +C -0.02089900 1.38926400 0.01113700 +C -1.22075200 2.07919300 0.03116700 +C -1.24155600 3.49357100 0.03935200 +C -2.40543300 4.27268800 0.05945700 +C -2.47088600 5.62507900 0.06801900 +C -1.23283800 6.33032800 0.05525300 +C -0.04090900 5.64574400 0.03529300 +C -0.00288500 4.22684600 0.02675800 +C 1.20888000 3.48772700 0.00619800 +C 1.20562700 2.11794800 -0.00143000 +H 0.06063900 -2.30332900 -0.01003500 +H -2.15836700 1.53804300 0.04091700 +H -3.41195900 6.16351600 0.08385900 +H -1.24166000 7.41492900 0.06146300 +H 0.89734000 6.18984700 0.02559100 +H 2.14974400 4.02806900 -0.00362800 +H 2.13726600 1.56592500 -0.01724300 +""", +) + +entry( + index = 288, + label = "C12H7_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {5,B} +2 C u0 p0 c0 {1,B} {6,B} {10,B} +3 C u0 p0 c0 {4,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {3,B} {13,S} +5 C u0 p0 c0 {1,B} {8,B} {14,S} +6 C u0 p0 c0 {2,B} {7,B} {16,S} +7 C u0 p0 c0 {3,B} {6,B} {17,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 C u0 p0 c0 {8,B} {10,B} {18,S} +10 C u1 p0 c0 {2,B} {9,B} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.12598,0.0941883,-6.2073e-05,1.18786e-08,2.18066e-12,74058,39.7957], Tmin=(200,'K'), Tmax=(1076.54,'K')), + NASAPolynomial(coeffs=[15.7909,0.0448186,-2.24296e-05,5.37782e-09,-5.01143e-13,68772.9,-58.4923], Tmin=(1076.54,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (612.035,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 5, 'C#C': 1, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.02968400 -1.23409100 -0.00393200 +C 0.00258300 -0.03022100 0.00297100 +C -0.01365200 1.39684900 0.01113000 +C -1.21134000 2.09149900 0.03118800 +C -1.24139700 3.50569000 0.03959500 +C -2.45682300 4.24366800 0.06017500 +C -2.45962100 5.61733900 0.06805900 +C -1.23326100 6.34281500 0.05570300 +C -0.09098200 5.61448800 0.03619700 +C 0.00840300 4.21993400 0.02682900 +C 1.22479500 3.48851100 0.00621400 +C 1.21656300 2.11915100 -0.00145400 +H 0.04957700 -2.29616300 -0.00997200 +H -2.14672400 1.54350900 0.04083000 +H -3.39415000 3.69819300 0.06979100 +H -3.39692200 6.16296200 0.08387900 +H -1.23408600 7.42711500 0.06190000 +H 2.16098700 4.03379200 -0.00343700 +H 2.14584600 1.56336100 -0.01727800 +""", +) + +entry( + index = 289, + label = "C12H7_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {5,B} +2 C u0 p0 c0 {1,B} {3,B} {10,B} +3 C u0 p0 c0 {2,B} {6,B} {11,S} +4 C u0 p0 c0 {1,B} {7,B} {15,S} +5 C u0 p0 c0 {1,B} {8,B} {16,S} +6 C u0 p0 c0 {3,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {5,B} {9,B} {17,S} +9 C u0 p0 c0 {8,B} {10,B} {18,S} +10 C u1 p0 c0 {2,B} {9,B} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.1219,0.0941907,-6.21566e-05,1.20072e-08,2.12885e-12,74138.3,39.7618], Tmin=(200,'K'), Tmax=(1076.83,'K')), + NASAPolynomial(coeffs=[15.7588,0.0448745,-2.24594e-05,5.38391e-09,-5.01517e-13,68865.1,-58.3288], Tmin=(1076.83,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (612.706,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 5, 'C#C': 1, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.00322400 -1.21398000 -0.00373500 +C -0.01880700 -0.00989600 0.00266200 +C -0.04523300 1.41543600 0.01041800 +C -1.24848100 2.10215500 0.03116200 +C -1.27941500 3.51076100 0.03904200 +C -0.11400300 4.23958800 0.02636100 +C 1.14707500 3.59142300 0.00501300 +C 2.37405000 4.30850600 -0.00863600 +C 3.58481600 3.65930300 -0.02945000 +C 3.63833900 2.23662800 -0.03793500 +C 2.45462700 1.57738100 -0.02452300 +C 1.18172000 2.15428500 -0.00318800 +H 0.01538200 -2.27601100 -0.00934500 +H -2.17451000 1.54065700 0.04147000 +H -2.23707900 4.01815000 0.05538000 +H -0.14386100 5.32410200 0.03247000 +H 2.33861800 5.39252900 -0.00234200 +H 4.50995300 4.22552800 -0.03968600 +H 4.59152300 1.71983500 -0.05445500 +""", +) + +entry( + index = 290, + label = "C12H7_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {6,B} +2 C u0 p0 c0 {1,B} {3,B} {8,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {1,B} {9,B} {16,S} +7 C u0 p0 c0 {4,B} {5,B} {14,S} +8 C u0 p0 c0 {2,B} {10,B} {18,S} +9 C u0 p0 c0 {6,B} {10,B} {17,S} +10 C u1 p0 c0 {8,B} {9,B} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.12791,0.0941869,-6.19967e-05,1.17815e-08,2.21489e-12,73636.9,39.6435], Tmin=(200,'K'), Tmax=(1076.47,'K')), + NASAPolynomial(coeffs=[15.7967,0.0448349,-2.24466e-05,5.38353e-09,-5.01787e-13,68347.6,-58.6945], Tmin=(1076.47,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (608.532,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 7, 'C#C': 1, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02606200 -1.21714900 -0.00368500 +C -0.02621200 -0.01251400 0.00260800 +C -0.03056900 1.41388800 0.01023000 +C -1.23479300 2.10094800 0.03106500 +C -1.26910100 3.50807600 0.03900200 +C -0.10097000 4.23097200 0.02608400 +C 1.15855800 3.57848800 0.00469900 +C 2.37156500 4.31947900 -0.00873400 +C 3.59583600 3.68421500 -0.02948100 +C 3.57574500 2.29101600 -0.03634500 +C 2.47591500 1.50087300 -0.02479500 +C 1.20347800 2.14678000 -0.00345200 +H -0.03301000 -2.27946200 -0.00916600 +H -2.15972400 1.53733200 0.04138700 +H -2.22617900 4.01624800 0.05545400 +H -0.12636100 5.31541500 0.03208300 +H 2.32038900 5.40382600 -0.00243000 +H 4.52218600 4.24689600 -0.03986100 +H 2.52709800 0.41826300 -0.03095200 +""", +) + +entry( + index = 291, + label = "C12H7_12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {1,B} {9,B} {16,S} +7 C u0 p0 c0 {4,B} {5,B} {14,S} +8 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {6,B} {10,B} {18,S} +10 C u1 p0 c0 {8,B} {9,B} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.12922,0.0942257,-6.21032e-05,1.18801e-08,2.1841e-12,73683.4,39.6387], Tmin=(200,'K'), Tmax=(1076.56,'K')), + NASAPolynomial(coeffs=[15.8027,0.0448198,-2.24358e-05,5.38027e-09,-5.01431e-13,68393.9,-58.7283], Tmin=(1076.56,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (608.918,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 5, 'C#C': 1, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02008600 -1.20809600 -0.00348200 +C -0.01641500 -0.00346000 0.00248700 +C -0.02331500 1.42353100 0.01009900 +C -1.23220500 2.10140000 0.03091600 +C -1.27439200 3.50837900 0.03899300 +C -0.11159800 4.24022200 0.02630400 +C 1.14917400 3.59270600 0.00496900 +C 2.37076000 4.33491300 -0.00844300 +C 3.52817900 3.63373700 -0.02860600 +C 3.64590800 2.24561600 -0.03761000 +C 2.47352100 1.51612900 -0.02478300 +C 1.20941600 2.16146100 -0.00349200 +H -0.03003900 -2.27038800 -0.00880600 +H -2.15361000 1.53242100 0.04111500 +H -2.23472800 4.01080600 0.05540700 +H -0.14276300 5.32437300 0.03242500 +H 2.33905900 5.41952900 -0.00227400 +H 4.61044200 1.75135200 -0.05392600 +H 2.50711300 0.43295700 -0.03080200 +""", +) + +entry( + index = 292, + label = "C12H7_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {4,B} {7,B} {11,S} +4 C u0 p0 c0 {2,B} {3,B} {13,S} +5 C u0 p0 c0 {1,B} {7,B} {15,S} +6 C u0 p0 c0 {1,B} {9,B} {14,S} +7 C u0 p0 c0 {3,B} {5,B} {16,S} +8 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {6,B} {10,B} {18,S} +10 C u1 p0 c0 {8,B} {9,B} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.14284,0.0945578,-6.29327e-05,1.2638e-08,1.94558e-12,73886.5,39.7941], Tmin=(200,'K'), Tmax=(1077.59,'K')), + NASAPolynomial(coeffs=[15.8527,0.0447331,-2.2373e-05,5.3603e-09,-4.99139e-13,68591.5,-58.841], Tmin=(1077.59,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (610.604,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 7, 'C#C': 1, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.03184900 -1.23390600 -0.00395000 +C 0.00158800 -0.03009100 0.00304200 +C -0.01966700 1.39687800 0.01129500 +C -1.21950500 2.08809800 0.03136200 +C -1.24903100 3.50183500 0.03960300 +C -2.47851000 4.23273400 0.06020600 +C -2.39827300 5.58387600 0.06648200 +C -1.22830200 6.34261100 0.05489900 +C -0.03496300 5.64834900 0.03508700 +C -0.01434400 4.22888200 0.02697900 +C 1.20155300 3.49497400 0.00646100 +C 1.20586300 2.12548300 -0.00124500 +H 0.05440000 -2.29592100 -0.01011200 +H -2.15359900 1.53859300 0.04103300 +H -3.42308200 3.69881800 0.07010100 +H -1.24763800 7.42632600 0.06104700 +H 0.90737400 6.18722500 0.02528700 +H 2.13979200 4.03945700 -0.00331400 +H 2.13898500 1.57617700 -0.01706300 +""", +) + +entry( + index = 293, + label = "C12H7_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {6,B} +2 C u0 p0 c0 {1,B} {5,B} {8,B} +3 C u0 p0 c0 {4,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {3,B} {13,S} +5 C u0 p0 c0 {2,B} {7,B} {15,S} +6 C u0 p0 c0 {1,B} {9,B} {14,S} +7 C u0 p0 c0 {3,B} {5,B} {16,S} +8 C u0 p0 c0 {2,B} {10,B} {18,S} +9 C u0 p0 c0 {6,B} {10,B} {17,S} +10 C u1 p0 c0 {8,B} {9,B} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.14169,0.0945527,-6.2941e-05,1.26573e-08,1.93715e-12,73905.6,39.7832], Tmin=(200,'K'), Tmax=(1077.63,'K')), + NASAPolynomial(coeffs=[15.8458,0.0447425,-2.23774e-05,5.36107e-09,-4.99173e-13,68613.2,-58.8082], Tmin=(1077.63,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (610.764,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 7, 'C#C': 1, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.02175500 -1.22958700 -0.00363400 +C -0.00305100 -0.02564000 0.00313000 +C -0.01709200 1.40150200 0.01117200 +C -1.21164200 2.10071300 0.03122600 +C -1.23704800 3.51586900 0.03947000 +C -2.46258400 4.23721900 0.06021700 +C -2.47491700 5.61689900 0.06821800 +C -1.23664800 6.25813300 0.05496600 +C -0.02223800 5.65852600 0.03502400 +C 0.00448900 4.23109000 0.02661700 +C 1.21720400 3.49431900 0.00604200 +C 1.21182500 2.12444900 -0.00150200 +H 0.03953400 -2.29166600 -0.00959100 +H -2.14853500 1.55572700 0.04101200 +H -3.39661400 3.68425400 0.06989500 +H -3.40686900 6.17011400 0.08413800 +H 0.90873800 6.21598800 0.02542200 +H 2.15795000 4.03414000 -0.00381000 +H 2.14225200 1.57018100 -0.01729300 +""", +) + +entry( + index = 294, + label = "C12H7_15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {5,B} +2 C u0 p0 c0 {1,B} {6,B} {10,B} +3 C u0 p0 c0 {4,B} {9,B} {11,S} +4 C u0 p0 c0 {1,B} {3,B} {13,S} +5 C u0 p0 c0 {1,B} {7,B} {14,S} +6 C u0 p0 c0 {2,B} {8,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {6,B} {7,B} {16,S} +9 C u0 p0 c0 {3,B} {10,B} {18,S} +10 C u1 p0 c0 {2,B} {9,B} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.12158,0.0941155,-6.19281e-05,1.17666e-08,2.21191e-12,74162.5,39.8044], Tmin=(200,'K'), Tmax=(1076.43,'K')), + NASAPolynomial(coeffs=[15.7709,0.0448467,-2.24459e-05,5.3821e-09,-5.01558e-13,68882.3,-58.3665], Tmin=(1076.43,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (612.906,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 7, 'C#C': 1, 'C-H': 7} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.03310900 -1.24237100 -0.00402600 +C -0.00180700 -0.03846100 0.00313300 +C -0.01781100 1.38707400 0.01133900 +C -1.20982500 2.09175000 0.03125000 +C -1.24233100 3.50846800 0.03968800 +C -2.45779100 4.24181200 0.06008700 +C -2.45193200 5.61545100 0.06774600 +C -1.23103800 6.32979900 0.05542400 +C -0.03144800 5.65971700 0.03565800 +C -0.00438200 4.24298200 0.02730900 +C 1.15544800 3.45837900 0.00737200 +C 1.22554900 2.11060100 -0.00123900 +H 0.05731100 -2.30437400 -0.01021800 +H -2.14622800 1.54639800 0.04081300 +H -3.39561300 3.69625500 0.06966700 +H -3.38892400 6.16040300 0.08344000 +H -1.24597300 7.41363000 0.06166500 +H 0.90814400 6.19918100 0.02606500 +H 2.16233000 1.56639400 -0.01695300 +""", +) + +entry( + index = 295, + label = "C12H7_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,S} {8,B} +3 C u0 p0 c0 {1,B} {6,S} {7,B} +4 C u0 p0 c0 {1,B} {9,B} {12,B} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {3,B} {10,B} {16,S} +8 C u0 p0 c0 {2,B} {11,B} {13,S} +9 C u0 p0 c0 {4,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {17,S} +11 C u0 p0 c0 {8,B} {12,B} {19,S} +12 C u1 p0 c0 {4,B} {11,B} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.09461,0.0736415,-1.39694e-05,-2.90213e-08,1.4159e-11,60912,34.8412], Tmin=(200,'K'), Tmax=(1072.33,'K')), + NASAPolynomial(coeffs=[12.4837,0.0511448,-2.70996e-05,6.86877e-09,-6.72518e-13,55952.3,-45.0564], Tmin=(1072.33,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (503.075,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 7, 'C-C': 8, 'C=C': 6} + +External symmetry: 1, optical isomers: 1 + +Geometry: +{'symbols': ('C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), 'isotopes': (12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1), 'coords': ((0.099137, -2.347691, -0.195313), (-1.244113, -2.505658, -0.031712), (-2.06856, -1.350744, 0.165927), (-1.471201, -0.107776, 0.184251), (-1.931814, 1.281053, 0.352421), (-0.861883, 2.118806, 0.277401), (0.356198, 1.321918, 0.05603), (1.700829, 1.582664, -0.099769), (2.594316, 0.49287, -0.30139), (2.170727, -0.821435, -0.348005), (0.787956, -1.120227, -0.190168), (-0.068905, -0.02734, 0.006898), (-1.700514, -3.489638, -0.048377), (-3.138264, -1.479666, 0.295968), (-2.95965, 1.578137, 0.510066), (-0.891236, 3.196276, 0.364926), (2.093689, 2.593577, -0.072693), (3.650109, 0.707756, -0.422933), (2.883179, -1.622883, -0.503529))} +""", +) + +entry( + index = 296, + label = "C12H7_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {6,S} {7,B} +3 C u0 p0 c0 {1,B} {8,B} {10,B} +4 C u0 p0 c0 {1,B} {5,S} {11,B} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 C u0 p0 c0 {2,B} {9,B} {15,S} +8 C u0 p0 c0 {3,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 C u0 p0 c0 {3,B} {12,B} {18,S} +11 C u0 p0 c0 {4,B} {12,B} {19,S} +12 C u1 p0 c0 {10,B} {11,B} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.13239,0.0742243,-1.50973e-05,-2.82029e-08,1.39512e-11,59150.6,34.9472], Tmin=(200,'K'), Tmax=(1071.98,'K')), + NASAPolynomial(coeffs=[12.6341,0.0509079,-2.69449e-05,6.82351e-09,-6.67647e-13,54158.5,-45.8371], Tmin=(1071.98,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (488.412,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 7, 'C-C': 8, 'C=C': 6} + +External symmetry: 1, optical isomers: 1 + +Geometry: +{'symbols': ('C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), 'isotopes': (12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1), 'coords': ((1.096362, 2.55449, -0.061126), (-0.257882, 2.415288, -0.03747), (-0.762499, 1.071605, -0.00645), (0.196858, 0.057021, -0.004071), (1.600568, 0.252983, -0.029478), (2.078678, 1.553429, -0.05934), (2.200428, -1.092078, -0.015774), (1.204063, -2.018194, 0.015789), (-0.096243, -1.32638, 0.024312), (-1.420049, -1.709451, 0.051681), (-2.4235, -0.700177, 0.050086), (-2.122301, 0.648431, 0.022174), (-0.930965, 3.26635, -0.041533), (3.136508, 1.793089, -0.080068), (3.261652, -1.298768, -0.028883), (1.336435, -3.091492, 0.032161), (-1.714154, -2.753436, 0.074245), (-3.463749, -1.005884, 0.071673), (-2.920209, 1.383172, 0.022071))} +""", +) + +entry( + index = 297, + label = "C12H7_18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {6,B} {7,B} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {3,B} {9,B} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {15,S} +7 C u0 p0 c0 {2,B} {10,B} {18,S} +8 C u0 p0 c0 {4,B} {10,B} {16,S} +9 C u0 p0 c0 {5,B} {6,B} {14,S} +10 C u0 p0 c0 {7,B} {8,B} {17,S} +11 C u0 p0 c0 {3,S} {12,D} {19,S} +12 C u1 p0 c0 {4,S} {11,D} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.07075,0.0734005,-1.37282e-05,-2.90804e-08,1.4156e-11,61348.3,34.7772], Tmin=(200,'K'), Tmax=(1071.49,'K')), + NASAPolynomial(coeffs=[12.3338,0.0513116,-2.71616e-05,6.87541e-09,-6.7223e-13,56442.6,-44.1987], Tmin=(1071.49,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (506.717,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 7, 'C-C': 8, 'C=C': 6} + +External symmetry: 1, optical isomers: 1 + +Geometry: +{'symbols': ('C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), 'isotopes': (12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1), 'coords': ((-0.14415, 2.616274, 0.060588), (-1.432972, 2.221394, 0.086932), (-1.414462, 0.738303, 0.054298), (-2.363262, -0.260159, 0.058357), (-1.92958, -1.617173, 0.017212), (-0.5959, -1.971405, -0.026577), (0.409308, -0.959872, -0.03188), (-0.049702, 0.356245, 0.009064), (0.79512, 1.499108, 0.010949), (2.15775, 1.307172, -0.030107), (2.65456, -0.025148, -0.072426), (1.822881, -1.129192, -0.073826), (-2.316829, 2.84157, 0.124302), (-3.425113, -0.041201, 0.091854), (-2.682254, -2.397827, 0.020679), (-0.31222, -3.018017, -0.056935), (2.850998, 2.140662, -0.03082), (3.728009, -0.173932, -0.104717), (2.247818, -2.126803, -0.106947))} +""", +) + +entry( + index = 298, + label = "C12H8_1", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {6,S} {7,B} +3 C u0 p0 c0 {1,B} {8,B} {9,B} +4 C u0 p0 c0 {1,B} {5,S} {10,B} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 C u0 p0 c0 {2,B} {11,B} {15,S} +8 C u0 p0 c0 {3,B} {11,B} {17,S} +9 C u0 p0 c0 {3,B} {12,B} {18,S} +10 C u0 p0 c0 {4,B} {12,B} {20,S} +11 C u0 p0 c0 {7,B} {8,B} {16,S} +12 C u0 p0 c0 {9,B} {10,B} {19,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.27209,0.0754635,-1.07709e-05,-3.32613e-08,1.55727e-11,28583.2,34.0746], Tmin=(200,'K'), Tmax=(1072.15,'K')), + NASAPolynomial(coeffs=[12.2525,0.0549019,-2.90508e-05,7.3594e-09,-7.20531e-13,23535.9,-46.0235], Tmin=(1072.15,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (234.169,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C-H': 8} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.02715100 1.44272100 0.01156200 +C 1.25529600 1.89876600 0.00078500 +C 2.17342900 0.74773400 -0.01496300 +C 3.53974300 0.56553500 -0.03030900 +C 4.05307700 -0.76254100 -0.04298100 +C 3.23447600 -1.87592500 -0.04040700 +C 1.81842500 -1.71774900 -0.02469300 +C 0.81965200 -2.73408500 -0.01983900 +C -0.51796200 -2.38733500 -0.00425200 +C -0.95768800 -1.03318800 0.00756100 +C -0.01265500 -0.02956000 0.00336000 +C 1.35162300 -0.40384700 -0.01268900 +H -0.91837200 2.05533500 0.02412500 +H 1.55983400 2.93653700 0.00331500 +H 4.23003100 1.40268900 -0.03302600 +H 5.12873200 -0.89972600 -0.05501900 +H 3.67008400 -2.86952900 -0.05035600 +H 1.10866100 -3.77981900 -0.02844500 +H -1.26565400 -3.17277600 -0.00082900 +H -2.02137100 -0.81931600 0.01960000 +""", +) + +entry( + index = 299, + label = "C12H8_2", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {2,B} {8,B} {15,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {1,B} {10,B} {19,S} +7 C u0 p0 c0 {3,B} {8,B} {13,S} +8 C u0 p0 c0 {4,B} {7,B} {14,S} +9 C u0 p0 c0 {5,B} {10,B} {17,S} +10 C u0 p0 c0 {6,B} {9,B} {18,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {20,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.13107,0.0925927,-5.14819e-05,1.25706e-09,5.58078e-12,43022.9,39.1305], Tmin=(200,'K'), Tmax=(1064.77,'K')), + NASAPolynomial(coeffs=[14.8662,0.0492951,-2.47366e-05,5.95635e-09,-5.57699e-13,37812.1,-55.2972], Tmin=(1064.77,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (353.949,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 7, 'C#C': 1, 'C-H': 8} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02954200 -1.21364900 -0.00379600 +C -0.02537900 -0.00897000 0.00262600 +C -0.02979200 1.41797600 0.01020400 +C -1.23623600 2.10019200 0.03106900 +C -1.27405900 3.50787200 0.03908000 +C -0.10809900 4.23399900 0.02623600 +C 1.15184500 3.58287400 0.00481000 +C 2.36836400 4.31442800 -0.00872700 +C 3.57980400 3.66899600 -0.02950300 +C 3.62941900 2.25668000 -0.03764200 +C 2.47081700 1.51760800 -0.02491100 +C 1.20396800 2.15339700 -0.00351100 +H -0.04007300 -2.27585900 -0.00917100 +H -2.15981200 1.53445900 0.04136900 +H -2.23284400 4.01315400 0.05553700 +H -0.13531000 5.31853100 0.03228800 +H 2.32249300 5.39842400 -0.00239500 +H 4.50154300 4.23966800 -0.03978900 +H 4.59014900 1.75452200 -0.05409400 +H 2.50984500 0.43519000 -0.03099900 +""", +) + +entry( + index = 300, + label = "C12H8_3", + molecule = +""" +1 C u0 p0 c0 {2,B} {5,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {7,B} +3 C u0 p0 c0 {4,B} {8,B} {11,S} +4 C u0 p0 c0 {2,B} {3,B} {19,S} +5 C u0 p0 c0 {1,B} {8,B} {14,S} +6 C u0 p0 c0 {1,B} {9,B} {15,S} +7 C u0 p0 c0 {2,B} {10,B} {18,S} +8 C u0 p0 c0 {3,B} {5,B} {13,S} +9 C u0 p0 c0 {6,B} {10,B} {16,S} +10 C u0 p0 c0 {7,B} {9,B} {17,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {20,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.14461,0.0928989,-5.22236e-05,1.9163e-09,5.37845e-12,43203,39.2752], Tmin=(200,'K'), Tmax=(1065.15,'K')), + NASAPolynomial(coeffs=[14.9091,0.0492217,-2.46829e-05,5.93906e-09,-5.55694e-13,37988.8,-55.386], Tmin=(1065.15,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (355.443,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 5, 'C#C': 1, 'C-H': 8} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.00964500 -1.23491400 -0.00311500 +C 0.00473300 -0.03063100 0.00286600 +C -0.01612100 1.39646000 0.01065100 +C -1.26339300 2.08853500 0.03130600 +C -1.30048200 3.45747300 0.03905900 +C -0.10603700 4.22551700 0.02686100 +C -0.11282200 5.64333500 0.03452200 +C 1.06408900 6.35253800 0.02230100 +C 2.30602800 5.67533400 0.00179900 +C 2.34740200 4.30280500 -0.00608700 +C 1.14955200 3.53960900 0.00617100 +C 1.16114700 2.12453800 -0.00152400 +H 0.01810500 -2.29707000 -0.00872700 +H -2.17952500 1.51092900 0.04081600 +H -2.25430700 3.97422400 0.05489100 +H -1.06585600 6.16173200 0.05033600 +H 1.04565300 7.43648400 0.02830400 +H 3.22715500 6.24694000 -0.00776700 +H 3.29879400 3.78166700 -0.02192500 +H 2.11153900 1.60338400 -0.01733800 +""", +) + +entry( + index = 301, + label = "C12H8_4", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {10,B} +4 C u0 p0 c0 {2,B} {7,B} {8,S} +5 C u0 p0 c0 {1,B} {12,B} {15,S} +6 C u0 p0 c0 {3,B} {7,B} {16,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 C u0 p0 c0 {4,S} {9,D} {18,S} +9 C u0 p0 c0 {2,S} {8,D} {19,S} +10 C u0 p0 c0 {3,B} {11,B} {20,S} +11 C u0 p0 c0 {10,B} {12,B} {13,S} +12 C u0 p0 c0 {5,B} {11,B} {14,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,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} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.75775,0.0840333,-2.95258e-05,-1.83474e-08,1.15034e-11,56453.8,37.2263], Tmin=(200,'K'), Tmax=(1064.02,'K')), + NASAPolynomial(coeffs=[13.8224,0.0519118,-2.68288e-05,6.64515e-09,-6.38011e-13,51215.5,-51.8277], Tmin=(1064.02,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (465.712,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 8, 'C-H': 8} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.04958000 1.41661100 0.01099400 +C 1.16322200 2.16773000 0.00323000 +C 2.37304100 1.53539700 -0.01219200 +C 2.44579200 0.10721600 -0.02086600 +C 1.21042000 -0.66922900 -0.01301900 +C 1.24732500 -2.07349700 -0.02115100 +C 2.45572000 -2.79424800 -0.03697600 +C 3.60901400 -2.04214700 -0.04420100 +C 5.14779000 -2.00947200 -0.05932700 +C 5.14168600 -0.66424300 -0.05188100 +C 3.60388400 -0.64646400 -0.03645400 +C -0.02327400 0.04990700 0.00312100 +H -0.99802900 1.94166100 0.02331100 +H 1.11568400 3.25103400 0.00968300 +H 3.29560100 2.10553800 -0.01814400 +H 0.30567500 -2.61229400 -0.01480200 +H 2.45468600 -3.87800600 -0.04290700 +H 5.92553500 -2.76004500 -0.07120900 +H 5.91418100 0.09170900 -0.05546400 +H -0.94976200 -0.51555700 0.00915400 +""", +) + +entry( + index = 302, + label = "C12H8_5", + molecule = +""" +1 C u0 p0 c0 {4,B} {5,B} {7,B} +2 C u0 p0 c0 {3,B} {5,B} {8,S} +3 C u0 p0 c0 {2,B} {6,B} {9,S} +4 C u0 p0 c0 {1,B} {6,B} {10,B} +5 C u0 p0 c0 {1,B} {2,B} {16,S} +6 C u0 p0 c0 {3,B} {4,B} {19,S} +7 C u0 p0 c0 {1,B} {12,B} {15,S} +8 C u0 p0 c0 {2,S} {9,D} {17,S} +9 C u0 p0 c0 {3,S} {8,D} {18,S} +10 C u0 p0 c0 {4,B} {11,B} {20,S} +11 C u0 p0 c0 {10,B} {12,B} {13,S} +12 C u0 p0 c0 {7,B} {11,B} {14,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.65549,0.0821638,-2.5347e-05,-2.17591e-08,1.24638e-11,50846.9,36.1121], Tmin=(200,'K'), Tmax=(1065.1,'K')), + NASAPolynomial(coeffs=[13.503,0.0525014,-2.72603e-05,6.78306e-09,-6.53921e-13,45645.2,-51.1228], Tmin=(1065.1,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (419.132,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 8, 'C-H': 8} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.04488200 1.43586500 0.01081800 +C 1.15490000 2.15345400 0.00297000 +C 2.36540300 1.47594100 -0.01225100 +C 2.41914300 0.07300300 -0.02014100 +C 3.69743300 -0.62685800 -0.03622600 +C 3.65049400 -1.97022100 -0.04287400 +C 4.38251000 -3.28409600 -0.05696700 +C 3.21813700 -3.98054300 -0.04925400 +C 2.40693000 -2.71401300 -0.03470500 +C 1.20125900 -2.11977800 -0.01987300 +C 1.18950000 -0.66249800 -0.01209100 +C -0.02095800 0.04882600 0.00333400 +H -0.99310300 1.96136700 0.02277600 +H 1.14063800 3.23750100 0.00873500 +H 3.29676300 2.03336900 -0.01838300 +H 4.61692600 -0.05142000 -0.04215300 +H 5.42540600 -3.56960100 -0.06869100 +H 2.97624500 -5.03446300 -0.05242800 +H 0.25943100 -2.65784100 -0.01349900 +H -0.95276200 -0.50787400 0.00949300 +""", +) + +entry( + index = 303, + label = "C12H9_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {5,B} +2 C u0 p0 c0 {1,B} {6,B} {7,B} +3 C u0 p0 c0 {4,B} {8,B} {12,S} +4 C u0 p0 c0 {1,B} {3,B} {13,S} +5 C u0 p0 c0 {1,B} {9,B} {14,S} +6 C u0 p0 c0 {2,B} {10,B} {17,S} +7 C u0 p0 c0 {2,B} {8,B} {18,S} +8 C u0 p0 c0 {3,B} {7,B} {19,S} +9 C u0 p0 c0 {5,B} {10,B} {15,S} +10 C u0 p0 c0 {6,B} {9,B} {16,S} +11 C u0 p0 c0 {12,D} {20,S} {21,S} +12 C u1 p0 c0 {3,S} {11,D} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,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 {11,S} +21 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.25495,0.0944136,-4.96698e-05,-1.1118e-09,6.33029e-12,48372.5,41.2127], Tmin=(200,'K'), Tmax=(1061.87,'K')), + NASAPolynomial(coeffs=[14.1408,0.053564,-2.68274e-05,6.43422e-09,-5.99207e-13,43286.7,-50.3077], Tmin=(1061.87,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (398.367,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 7, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.62120400 0.57354500 -0.06231900 +C -0.98803700 -0.81211200 -0.01028300 +C 1.76232700 -0.04334200 0.09520100 +C 0.73890200 0.93403700 -0.00914100 +C -1.65535200 1.54439800 -0.16689000 +C -2.35064200 -1.16505400 -0.06398100 +C 0.05299400 -1.78981900 0.09500500 +C 1.36392700 -1.43715400 0.14599200 +C -2.97710100 1.16627100 -0.21713500 +C -3.33210300 -0.19836300 -0.16555800 +C 4.33645900 0.62350000 0.19663800 +C 3.08112300 0.30002200 0.14708100 +H 1.01462500 1.98139600 -0.04855500 +H -1.38327500 2.59392400 -0.20660700 +H -3.75302100 1.91944800 -0.29687000 +H -4.37654600 -0.48534000 -0.20587100 +H -2.62139500 -2.21525300 -0.02415900 +H -0.22588100 -2.83797700 0.13429300 +H 2.13885500 -2.18979200 0.22564600 +H 4.94629300 0.72134900 -0.70291400 +H 4.84905200 0.81631600 1.14042700 +""", +) + +entry( + index = 304, + label = "C12H9_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {6,S} {8,B} +4 C u0 p0 c0 {5,B} {8,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {10,B} +6 C u1 p0 c0 {1,S} {3,S} {15,S} +7 C u0 p0 c0 {2,B} {5,B} {21,S} +8 C u0 p0 c0 {3,B} {4,B} {16,S} +9 C u0 p0 c0 {4,B} {11,B} {17,S} +10 C u0 p0 c0 {5,B} {12,B} {20,S} +11 C u0 p0 c0 {9,B} {12,B} {18,S} +12 C u0 p0 c0 {10,B} {11,B} {19,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.76399,0.0832608,-2.16676e-05,-2.59488e-08,1.38097e-11,48937.7,38.082], Tmin=(200,'K'), Tmax=(1062.77,'K')), + NASAPolynomial(coeffs=[12.9233,0.0563886,-2.91466e-05,7.22606e-09,-6.94514e-13,43786.5,-47.1027], Tmin=(1062.77,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (403.191,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 5, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -3.24845300 -0.67351800 -0.26944800 +C -1.71645400 -0.64786000 -0.16658100 +C -1.71377500 0.78623400 -0.04750700 +C 0.67898000 0.75530400 0.10726900 +C 0.66119700 -0.68415400 -0.01324400 +C -3.12337100 0.85160500 -0.13477700 +C -0.58902500 -1.39163400 -0.15411100 +C -0.53167200 1.50367800 0.08970700 +C 1.93557300 1.40226100 0.24353600 +C 1.88870200 -1.37779700 0.00996400 +C 3.11329100 0.69007500 0.26193300 +C 3.09171900 -0.71337100 0.14415600 +H -3.76812700 -1.18449700 0.54838000 +H -3.65180900 -1.03783800 -1.22054100 +H -3.85330100 1.64946200 -0.11662600 +H -0.50028400 2.58385500 0.18132700 +H 1.95143800 2.48353600 0.33422600 +H 4.05980200 1.20827900 0.36713500 +H 4.02117900 -1.27119200 0.15902700 +H 1.87437800 -2.45922900 -0.08063800 +H -0.57998900 -2.47319800 -0.24318700 +""", +) + +entry( + index = 305, + label = "C12H9_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {9,B} +4 C u0 p0 c0 {2,B} {6,S} {7,B} +5 C u0 p0 c0 {3,B} {8,B} {10,B} +6 C u1 p0 c0 {1,S} {4,S} {15,S} +7 C u0 p0 c0 {4,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {3,B} {11,B} {18,S} +10 C u0 p0 c0 {5,B} {12,B} {21,S} +11 C u0 p0 c0 {9,B} {12,B} {19,S} +12 C u0 p0 c0 {10,B} {11,B} {20,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.76237,0.0834514,-2.24404e-05,-2.51528e-08,1.35601e-11,49718.5,38.1851], Tmin=(200,'K'), Tmax=(1061.67,'K')), + NASAPolynomial(coeffs=[12.8348,0.0564315,-2.91155e-05,7.20207e-09,-6.90578e-13,44617.6,-46.4212], Tmin=(1061.67,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (409.69,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 5, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -2.20392700 -1.64884200 -0.04544400 +C -1.07944800 -0.60388100 -0.02290700 +C 0.30565800 -0.42361200 0.00838300 +C -2.00105000 0.45982800 -0.04750100 +C 0.74208300 0.95423800 0.01402900 +C -3.11633200 -0.40925300 -0.07038700 +C -1.57211100 1.81589900 -0.04195800 +C -0.21678400 2.02371700 -0.01144100 +C 1.27782900 -1.45937200 0.03405100 +C 2.12922100 1.21543700 0.04510700 +C 2.61888100 -1.15726700 0.06393900 +C 3.05023200 0.18812700 0.06957200 +H -2.24188800 -2.28688300 -0.93484200 +H -2.28284100 -2.28120600 0.84531700 +H -4.18960600 -0.28357500 -0.09547900 +H -2.26796600 2.64661200 -0.06061500 +H 0.17124300 3.03758400 -0.00574700 +H 0.94531400 -2.49158800 0.02969300 +H 3.35399700 -1.95420200 0.08339200 +H 4.11074600 0.41121200 0.09325800 +H 2.46675000 2.24702700 0.04958300 +""", +) + +entry( + index = 306, + label = "C12H9_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {1,S} {2,B} {6,B} +4 C u0 p0 c0 {2,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {8,B} +6 C u0 p0 c0 {3,B} {7,B} {14,S} +7 C u0 p0 c0 {5,B} {6,B} {15,S} +8 C u0 p0 c0 {5,B} {10,B} {16,S} +9 C u0 p0 c0 {4,B} {11,B} {19,S} +10 C u0 p0 c0 {8,B} {11,B} {17,S} +11 C u0 p0 c0 {9,B} {10,B} {18,S} +12 C u1 p0 c0 {1,S} {20,S} {21,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.43042,0.0969245,-5.48557e-05,2.65259e-09,5.3401e-12,69718.3,42.473], Tmin=(200,'K'), Tmax=(1065.7,'K')), + NASAPolynomial(coeffs=[15.1475,0.0517951,-2.59612e-05,6.23803e-09,-5.82344e-13,64361.5,-54.8914], Tmin=(1065.7,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (575.76,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 9, 'C-H': 9} +1D rotors: +pivots: [1, 12], dihedral: [2, 1, 12, 20], rotor symmetry: 2, max scan energy: 17.79 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.55247900 -0.44068100 0.67397900 +C 1.07255000 -0.36281100 0.27634900 +C 1.74606100 0.77463600 0.20741900 +C -0.32282000 -0.48332200 0.14962300 +C -0.95801900 0.78164700 -0.14069500 +C 1.17182600 2.03690000 -0.00610100 +C -0.19619300 1.99276800 -0.20909900 +C -2.36467600 0.78751500 -0.32805600 +C -1.10577700 -1.65674500 0.25987500 +C -3.09966900 -0.36966600 -0.22023100 +C -2.46770900 -1.59854300 0.07999700 +C 2.96562700 -0.59853200 2.06267400 +H 3.22923600 -0.88694400 -0.05455400 +H 1.72206400 2.97003000 -0.02536600 +H -0.73700800 2.91142200 -0.41464500 +H -2.85827200 1.72719200 -0.55444100 +H -4.17397500 -0.34348800 -0.36396000 +H -3.06535400 -2.49934500 0.16440000 +H -0.61363100 -2.59638900 0.48302700 +H 2.36255900 -0.18831400 2.86308200 +H 3.87586000 -1.12843800 2.31305000 +""", +) + +entry( + index = 307, + label = "C12H9_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {6,S} +4 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {8,B} {10,B} +6 C u1 p0 c0 {1,S} {3,S} {15,S} +7 C u0 p0 c0 {2,B} {10,B} {21,S} +8 C u0 p0 c0 {5,B} {11,B} {16,S} +9 C u0 p0 c0 {4,B} {12,B} {19,S} +10 C u0 p0 c0 {5,B} {7,B} {20,S} +11 C u0 p0 c0 {8,B} {12,B} {17,S} +12 C u0 p0 c0 {9,B} {11,B} {18,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.74525,0.0830135,-2.12906e-05,-2.61618e-08,1.38513e-11,48852.1,38.1316], Tmin=(200,'K'), Tmax=(1062.67,'K')), + NASAPolynomial(coeffs=[12.8232,0.0565198,-2.92144e-05,7.24104e-09,-6.95658e-13,43730.4,-46.4534], Tmin=(1062.67,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (402.489,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 9, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -3.16533400 -0.45414900 0.08817800 +C -1.91616700 0.40196200 0.33667800 +C -1.07029900 -0.61623400 -0.16382800 +C 0.35069000 -0.45386500 -0.22078600 +C 0.83648200 0.80761700 0.26448200 +C -2.14350800 -1.48105000 -0.43143900 +C -1.44583600 1.61584200 0.80338200 +C -0.06292500 1.80447600 0.76076400 +C 2.23539800 1.03491600 0.23664000 +C 1.25929100 -1.41462000 -0.70276500 +C 3.10389700 0.07742800 -0.24044700 +C 2.61568400 -1.15656300 -0.71399600 +H -3.86812500 -0.06173800 -0.65429100 +H -3.72418000 -0.74707800 0.98319000 +H -2.24675400 -2.47696400 -0.83918600 +H 2.61761900 1.98334600 0.59998900 +H 4.17043300 0.27258400 -0.25252300 +H 3.30837800 -1.90240400 -1.08704800 +H 0.88017800 -2.36349000 -1.06657200 +H 0.36379700 2.73727500 1.11366000 +H -2.09871800 2.39270900 1.18591900 +""", +) + +entry( + index = 308, + label = "C12H9_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {9,D} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {1,S} {7,D} {8,S} +5 C u1 p0 c0 {3,S} {7,S} {16,S} +6 C u0 p0 c0 {3,D} {11,S} {15,S} +7 C u0 p0 c0 {4,D} {5,S} {17,S} +8 C u0 p0 c0 {4,S} {12,D} {18,S} +9 C u0 p0 c0 {2,D} {12,S} {20,S} +10 C u0 p0 c0 {2,S} {11,D} {21,S} +11 C u0 p0 c0 {6,S} {10,D} {14,S} +12 C u0 p0 c0 {8,D} {9,S} {19,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.8931,0.084102,-2.06294e-05,-2.80691e-08,1.45944e-11,46510.2,37.8136], Tmin=(200,'K'), Tmax=(1068.52,'K')), + NASAPolynomial(coeffs=[13.7605,0.0560224,-2.93094e-05,7.35589e-09,-7.15141e-13,40995.3,-52.7866], Tmin=(1068.52,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (382.914,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 5, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.04342600 1.38710600 -0.09323300 +C 1.19255400 2.12753700 -0.05972000 +C 2.37196200 1.46600400 -0.20862200 +C 3.75805700 1.79128200 0.06009000 +C 4.50210200 0.64503400 0.15074300 +C 3.65762800 -0.51484600 -0.05160100 +C 3.76552300 -1.83591800 0.25488300 +C 2.58816200 -2.66671800 0.23023400 +C 1.31532700 -2.11958900 0.11790000 +C 1.13216200 -0.74654600 -0.12931200 +C -0.05924700 -0.00225500 -0.05149100 +C 2.34613600 0.00687300 -0.56695700 +H -0.97711000 1.93074900 -0.01084900 +H 1.16468000 3.18616600 0.17946600 +H 4.13309700 2.79122500 0.23867300 +H 5.55215100 0.60501600 0.41202900 +H 4.69989000 -2.25899100 0.61082100 +H 2.69415400 -3.72425700 0.44115600 +H 0.44831600 -2.75468500 0.27679200 +H -1.00363000 -0.51845500 0.09682900 +H 2.39014300 -0.05272500 -1.67973000 +""", +) + +entry( + index = 309, + label = "C12H9_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {6,B} +3 C u0 p0 c0 {1,B} {9,S} {12,B} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {1,B} {8,B} {18,S} +6 C u0 p0 c0 {2,B} {10,B} {14,S} +7 C u0 p0 c0 {4,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {3,S} {11,D} {13,S} +10 C u0 p0 c0 {6,B} {12,B} {19,S} +11 C u0 p0 c0 {9,D} {20,S} {21,S} +12 C u1 p0 c0 {3,B} {10,B} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.39601,0.0959269,-5.22978e-05,2.51106e-10,6.114e-12,53967.1,42.4967], Tmin=(200,'K'), Tmax=(1063.63,'K')), + NASAPolynomial(coeffs=[15.1112,0.0517867,-2.59538e-05,6.24419e-09,-5.84367e-13,48590,-54.7015], Tmin=(1063.63,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (444.801,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 6, 'C-H': 9} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 13.61 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.08335500 1.37498200 -0.16031600 +C 0.03945800 0.08291800 0.15414200 +C 1.28911900 -0.69027300 0.07229500 +C 2.51602200 -0.09060900 0.07729600 +C 3.76411200 -0.69440800 0.05103700 +C 3.78389200 -2.07415900 0.00603100 +C 2.57354400 -2.81522700 -0.01801500 +C 2.59292900 -4.23416800 -0.07238500 +C 1.42938400 -4.96071600 -0.10813100 +C 0.18509600 -4.29366200 -0.09788500 +C 0.12691100 -2.92112400 -0.04416900 +C 1.30854400 -2.13513500 0.00715300 +H 0.75439100 1.95158600 -0.53717900 +H -1.03002700 1.89012300 -0.05010900 +H -0.83724700 -0.44616800 0.51271100 +H 4.68120900 -0.11637000 0.06875700 +H 4.72851400 -2.60843500 -0.01422400 +H 3.55401100 -4.73747700 -0.08821000 +H 1.46138900 -6.04342600 -0.14986100 +H -0.73292800 -4.86930500 -0.13803800 +H -0.83945800 -2.43452800 -0.05641200 +""", +) + +entry( + index = 310, + label = "C12H9_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,B} {5,B} +2 C u0 p0 c0 {1,S} {3,B} {10,B} +3 C u0 p0 c0 {2,B} {9,B} {14,S} +4 C u0 p0 c0 {1,B} {6,B} {15,S} +5 C u0 p0 c0 {1,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {3,B} {11,B} {13,S} +10 C u0 p0 c0 {2,B} {12,B} {21,S} +11 C u0 p0 c0 {9,B} {12,B} {20,S} +12 C u1 p0 c0 {10,B} {11,B} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,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 {5,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.90338,0.086484,-3.07006e-05,-1.796e-08,1.1458e-11,51190.7,41.0786], Tmin=(200,'K'), Tmax=(1059.57,'K')), + NASAPolynomial(coeffs=[13.343,0.054894,-2.80845e-05,6.88549e-09,-6.54736e-13,46078.3,-46.1192], Tmin=(1059.57,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (421.892,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 7, 'C-H': 9} +1D rotors: +pivots: [5, 7], dihedral: [4, 5, 7, 8], rotor symmetry: 4, max scan energy: 8.91 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.14400000 1.37780000 0.53640000 +C 1.19110000 2.15530000 0.10410000 +C 2.30880000 1.46320000 -0.38220000 +C 2.32030000 0.07100000 -0.41240000 +C 1.22650000 -0.68360000 0.04030000 +C 0.09920000 0.00730000 0.53520000 +C 1.24930000 -2.16810000 0.00660000 +C 2.40910000 -2.87800000 0.35070000 +C 2.43080000 -4.26900000 0.31900000 +C 1.29320000 -4.98060000 -0.05640000 +C 0.13370000 -4.28870000 -0.39980000 +C 0.11180000 -2.89760000 -0.36840000 +H 1.16640000 3.23860000 0.12900000 +H 3.16650000 2.01820000 -0.74800000 +H 3.18390000 -0.44310000 -0.81770000 +H -0.75260000 -0.53990000 0.92340000 +H 3.29170000 -2.33490000 0.66890000 +H 3.33570000 -4.79810000 0.59650000 +H 1.31010000 -6.06420000 -0.08080000 +H -0.75470000 -4.83270000 -0.70110000 +H -0.78800000 -2.36890000 -0.66160000 +""", +) + +entry( + index = 311, + label = "C12H9_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,B} {12,B} +3 C u0 p0 c0 {1,B} {7,B} {16,S} +4 C u0 p0 c0 {1,B} {9,B} {20,S} +5 C u0 p0 c0 {2,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {10,B} {14,S} +7 C u0 p0 c0 {3,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {4,B} {8,B} {19,S} +10 C u0 p0 c0 {6,B} {11,B} {13,S} +11 C u0 p0 c0 {10,B} {12,B} {21,S} +12 C u1 p0 c0 {2,B} {11,B} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.79738,0.0839097,-2.39605e-05,-2.39636e-08,1.32375e-11,51295.3,42.4688], Tmin=(200,'K'), Tmax=(1062.98,'K')), + NASAPolynomial(coeffs=[13.2099,0.0554516,-2.86439e-05,7.09671e-09,-6.81708e-13,46096.9,-44.1793], Tmin=(1062.98,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (422.782,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 6, 'C-H': 9} +1D rotors: +pivots: [6, 7], dihedral: [1, 6, 7, 8], rotor symmetry: 1, max scan energy: 11.58 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.08220000 1.29860000 0.33990000 +C 1.20580000 2.08250000 0.37420000 +C 2.41860000 1.46180000 0.04150000 +C 2.42710000 0.11020000 -0.30020000 +C 1.24930000 -0.63340000 -0.31250000 +C 0.01170000 -0.04720000 0.02400000 +C -1.26450000 -0.80140000 0.03230000 +C -1.30220000 -2.17800000 0.29450000 +C -2.50930000 -2.87070000 0.29480000 +C -3.70380000 -2.20120000 0.03770000 +C -3.68120000 -0.83080000 -0.21600000 +C -2.47520000 -0.13890000 -0.21820000 +H 1.16960000 3.13180000 0.64590000 +H 3.33980000 2.03440000 0.04760000 +H 3.36110000 -0.37010000 -0.56880000 +H 1.27940000 -1.67720000 -0.60620000 +H -0.38510000 -2.70780000 0.52450000 +H -2.51720000 -3.93430000 0.50590000 +H -4.64370000 -2.74140000 0.03900000 +H -4.60530000 -0.30040000 -0.41750000 +H -2.45930000 0.92500000 -0.42650000 +""", +) + +entry( + index = 312, + label = "C12H9_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {7,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {4,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {3,B} {19,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {1,B} {5,B} {14,S} +7 C u0 p0 c0 {1,B} {9,B} {15,S} +8 C u0 p0 c0 {2,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 C u0 p0 c0 {3,S} {12,D} {20,S} +12 C u1 p0 c0 {11,D} {21,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.5151,0.0983726,-5.73165e-05,4.5211e-09,4.79413e-12,52168.9,41.4356], Tmin=(200,'K'), Tmax=(1068.29,'K')), + NASAPolynomial(coeffs=[15.3603,0.0519255,-2.61184e-05,6.28151e-09,-5.85992e-13,46753.5,-57.3448], Tmin=(1068.29,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (429.81,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 7, 'C-H': 9} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 22.47 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.09143300 0.91422100 0.01460600 +H -0.08076100 -0.15063000 0.01117300 +C 1.11773600 1.73573300 0.00004100 +C 1.08073200 3.20635800 0.00849100 +C -0.15730900 3.91272000 0.02873600 +C -0.18554600 5.28022300 0.03664600 +C 1.01542900 6.04228400 0.02504300 +C 1.01950800 7.45891800 0.03289500 +C 2.20252200 8.16001600 0.02117000 +C 3.43748900 7.47275100 0.00099900 +C 3.46675100 6.09869300 -0.00710500 +C 2.26386700 5.34589600 0.00462900 +C 2.25774300 3.92824000 -0.00331500 +H 2.12224700 1.29629500 -0.02051600 +H -1.08007800 3.34383300 0.03751700 +H -1.13530600 5.80506800 0.05200900 +H 0.07048900 7.98489300 0.04847300 +H 2.19241200 9.24412300 0.02734300 +H 4.36388900 8.03599400 -0.00816300 +H 4.41448900 5.57045400 -0.02271900 +H 3.20924300 3.40502000 -0.01905300 +""", +) + +entry( + index = 313, + label = "C12H9_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,B} {6,B} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {7,B} {15,S} +4 C u0 p0 c0 {2,B} {9,B} {19,S} +5 C u0 p0 c0 {1,B} {11,B} {14,S} +6 C u0 p0 c0 {1,B} {10,B} {13,S} +7 C u0 p0 c0 {3,B} {8,B} {16,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {4,B} {8,B} {18,S} +10 C u0 p0 c0 {6,B} {12,B} {20,S} +11 C u0 p0 c0 {5,B} {12,B} {21,S} +12 C u1 p0 c0 {10,B} {11,B} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.91127,0.0866498,-3.10823e-05,-1.76381e-08,1.13648e-11,51448.6,41.7389], Tmin=(200,'K'), Tmax=(1059.44,'K')), + NASAPolynomial(coeffs=[13.3605,0.0548649,-2.80601e-05,6.87664e-09,-6.53619e-13,46336.8,-45.5558], Tmin=(1059.44,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (424.034,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 6, 'C-H': 9} +1D rotors: +pivots: [4, 7], dihedral: [3, 4, 7, 8], rotor symmetry: 1, max scan energy: 9.90 kJ/mol + + +External symmetry: 2, optical isomers: 2 + +Geometry: +C -0.00280000 1.37140000 0.01040000 +C 1.10050000 2.06570000 -0.42350000 +C 2.31770000 1.37490000 -0.43550000 +C 2.39590000 0.03620000 -0.02070000 +C 1.22530000 -0.60730000 0.41040000 +C -0.00310000 0.06300000 0.42990000 +C 3.69450000 -0.68670000 -0.03710000 +C 4.87470000 -0.05750000 0.38480000 +C 6.09090000 -0.73390000 0.36890000 +C 6.15380000 -2.05540000 -0.06760000 +C 4.98940000 -2.69400000 -0.48910000 +C 3.77370000 -2.01680000 -0.47470000 +H 1.04540000 3.09670000 -0.75470000 +H 3.20950000 1.87690000 -0.79510000 +H 1.27570000 -1.63350000 0.75800000 +H -0.90180000 -0.43720000 0.77330000 +H 4.83320000 0.96190000 0.75160000 +H 6.98970000 -0.23010000 0.70720000 +H 7.10100000 -2.58260000 -0.07930000 +H 5.02840000 -3.71960000 -0.83910000 +H 2.87850000 -2.51500000 -0.82960000 +""", +) + +entry( + index = 314, + label = "C12H9_12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,B} {4,B} {7,S} +2 C u0 p0 c0 {3,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {2,B} {12,B} +4 C u0 p0 c0 {1,B} {8,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {1,S} {11,D} {13,S} +8 C u0 p0 c0 {4,B} {5,B} {15,S} +9 C u0 p0 c0 {6,B} {10,B} {18,S} +10 C u0 p0 c0 {9,B} {12,B} {19,S} +11 C u0 p0 c0 {7,D} {20,S} {21,S} +12 C u1 p0 c0 {3,B} {10,B} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.18396,0.0914984,-4.1403e-05,-9.27908e-09,8.97383e-12,53302.4,42.3067], Tmin=(200,'K'), Tmax=(1060.7,'K')), + NASAPolynomial(coeffs=[14.2965,0.0535132,-2.71905e-05,6.61731e-09,-6.24853e-13,48022.6,-50.4644], Tmin=(1060.7,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (439.34,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 6, 'C-H': 9} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 16.72 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.63215400 1.22773000 1.61658500 +C 0.79232200 -0.09557000 1.53968600 +C 1.88427600 -0.81040000 0.86031700 +C 3.09521600 -0.21382200 0.55436100 +C 4.12022700 -0.91969800 -0.10505900 +C 3.95291900 -2.23774800 -0.45824400 +C 2.74359300 -2.91358600 -0.16185200 +C 2.53086300 -4.27733800 -0.50304000 +C 1.35229200 -4.91801800 -0.20889500 +C 0.30247700 -4.21928700 0.45275300 +C 0.53399300 -2.92216500 0.76536300 +C 1.69727700 -2.18654700 0.50951500 +H 1.31443300 1.92750100 1.14612700 +H -0.20755100 1.65576500 2.15078600 +H 0.04405300 -0.73614400 1.99964900 +H 3.27041300 0.81536900 0.84468300 +H 5.05383400 -0.41430700 -0.32534800 +H 4.74696000 -2.77972600 -0.96106900 +H 3.32795700 -4.81204800 -1.00834600 +H 1.21070100 -5.95919900 -0.47823300 +H -0.63180900 -4.71776000 0.68666000 +""", +) + +entry( + index = 315, + label = "C12H9_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {7,D} {8,S} +3 C u0 p0 c0 {4,B} {5,S} {9,B} +4 C u0 p0 c0 {3,B} {7,S} {10,B} +5 C u1 p0 c0 {1,S} {3,S} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {2,D} {4,S} {20,S} +8 C u0 p0 c0 {2,S} {6,D} {21,S} +9 C u0 p0 c0 {3,B} {11,B} {16,S} +10 C u0 p0 c0 {4,B} {12,B} {19,S} +11 C u0 p0 c0 {9,B} {12,B} {17,S} +12 C u0 p0 c0 {10,B} {11,B} {18,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.03071,0.0868885,-2.74389e-05,-2.23101e-08,1.29606e-11,59596.8,39.779], Tmin=(200,'K'), Tmax=(1064.87,'K')), + NASAPolynomial(coeffs=[14.102,0.0550961,-2.85249e-05,7.08664e-09,-6.82783e-13,54101.7,-52.622], Tmin=(1064.87,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (491.68,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 5, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.04717900 1.03448700 0.09617300 +H -0.06293300 -0.04489000 -0.01787300 +C -1.24922000 1.76212800 -0.00587900 +C -2.47944400 1.11239600 -0.30838400 +C -3.65773500 1.81879100 -0.43971500 +C -3.66816400 3.21194100 -0.26566200 +C -2.48959000 3.87858300 0.05585300 +C -1.27588400 3.19906900 0.19274100 +C -0.07801900 3.87140000 0.68079100 +C 1.08075500 3.19516100 0.66077500 +C 2.33410400 3.02463700 1.39798900 +C 2.43069300 1.71890500 1.05854600 +C 1.23312400 1.79112200 0.08436900 +H -2.47272300 0.03598700 -0.44569000 +H -4.57828900 1.29657800 -0.67555300 +H -4.59400100 3.76605100 -0.36848100 +H -2.50651800 4.95174900 0.21802900 +H -0.18339200 4.83396300 1.17205800 +H 2.92115400 3.67794900 2.03113600 +H 3.11045800 0.92142800 1.33040000 +H 1.62279200 1.82286300 -0.94752400 +""", +) + +entry( + index = 316, + label = "C12H9_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {5,B} +2 C u0 p0 c0 {1,B} {6,B} {12,B} +3 C u0 p0 c0 {7,B} {10,S} {12,B} +4 C u0 p0 c0 {1,B} {9,B} {17,S} +5 C u0 p0 c0 {1,B} {7,B} {18,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {3,B} {5,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {4,B} {8,B} {16,S} +10 C u0 p0 c0 {3,S} {11,D} {13,S} +11 C u0 p0 c0 {10,D} {20,S} {21,S} +12 C u1 p0 c0 {2,B} {3,B} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.21093,0.0920365,-4.25024e-05,-8.36704e-09,8.70152e-12,53413.7,41.2653], Tmin=(200,'K'), Tmax=(1060.99,'K')), + NASAPolynomial(coeffs=[14.3398,0.0535501,-2.72257e-05,6.6239e-09,-6.24911e-13,48131.5,-51.7879], Tmin=(1060.99,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (440.257,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 7, 'C-H': 9} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 2, max scan energy: 19.33 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.16314300 1.37398200 0.01192200 +C -0.00841600 0.04794200 0.00192400 +C 1.27143000 -0.67213300 -0.01358700 +C 2.50384700 -0.08261800 -0.01773100 +C 3.74929200 -0.70619600 -0.03204000 +C 4.99844700 -0.02801900 -0.03544800 +C 6.17290200 -0.73814100 -0.04986100 +C 6.15789400 -2.15375400 -0.06157100 +C 4.96691200 -2.83880600 -0.05866200 +C 3.72917600 -2.14740200 -0.04395100 +C 2.47214000 -2.80734500 -0.04026200 +C 1.29340900 -2.10489600 -0.02575000 +H 0.68772200 2.04670300 0.00907700 +H -1.14884800 1.82277200 0.02325700 +H -0.89231900 -0.58536600 0.00515500 +H 5.00242400 1.05550000 -0.02648500 +H 7.12208200 -0.21443600 -0.05240300 +H 7.09577400 -2.69735900 -0.07292200 +H 4.95754100 -3.92399100 -0.06758200 +H 2.45476700 -3.89191000 -0.04912500 +H 0.34505000 -2.63390900 -0.02315600 +""", +) + +entry( + index = 317, + label = "C12H9_15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {4,B} {8,B} +3 C u1 p0 c0 {1,S} {6,S} {7,S} +4 C u0 p0 c0 {2,B} {9,S} {10,B} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {21,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {2,B} {12,B} {20,S} +9 C u0 p0 c0 {4,S} {7,D} {16,S} +10 C u0 p0 c0 {4,B} {11,B} {17,S} +11 C u0 p0 c0 {10,B} {12,B} {18,S} +12 C u0 p0 c0 {8,B} {11,B} {19,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.94922,0.0855,-2.44929e-05,-2.4626e-08,1.35934e-11,55862.1,39.6683], Tmin=(200,'K'), Tmax=(1065.54,'K')), + NASAPolynomial(coeffs=[13.812,0.055595,-2.8872e-05,7.19274e-09,-6.94553e-13,50415.9,-51.0539], Tmin=(1065.54,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (460.662,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 5, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.00527800 1.34114900 0.02919600 +C 1.26976800 1.92181700 0.02678100 +C 2.48323400 1.13245200 0.14684700 +C 3.71630100 1.75733500 0.41247200 +C 4.86684200 1.01285000 0.63602900 +C 4.81516800 -0.38068000 0.59593000 +C 3.60910500 -1.02070400 0.30746300 +C 2.44904200 -0.29010000 0.07772700 +C 1.15263500 -0.90429900 -0.38118700 +C 0.31675500 -2.00455500 0.30650800 +C -0.77479600 -1.18767100 0.42072300 +C -0.06171900 -0.03861600 -0.07150400 +H -0.87721400 1.94923600 0.20233400 +H 1.36804600 3.00043800 0.08465200 +H 3.75583800 2.84087000 0.46135200 +H 5.80357000 1.51629500 0.84758200 +H 5.70971600 -0.96542700 0.77804400 +H 3.57513900 -2.10418600 0.25157100 +H 1.22825500 -1.11277300 -1.45845500 +H 0.51018300 -3.04127300 0.54839700 +H -1.78322400 -1.33956900 0.78541500 +""", +) + +entry( + index = 318, + label = "C12H9_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {13,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,B} {10,B} +4 C u0 p0 c0 {3,B} {8,S} {9,B} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {2,S} {5,D} {16,S} +8 C u0 p0 c0 {4,S} {6,D} {17,S} +9 C u0 p0 c0 {4,B} {11,B} {18,S} +10 C u0 p0 c0 {3,B} {12,B} {21,S} +11 C u0 p0 c0 {9,B} {12,B} {19,S} +12 C u0 p0 c0 {10,B} {11,B} {20,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.96459,0.0859863,-2.59078e-05,-2.33143e-08,1.32006e-11,57775.7,39.8146], Tmin=(200,'K'), Tmax=(1064.33,'K')), + NASAPolynomial(coeffs=[13.778,0.0555392,-2.87665e-05,7.14472e-09,-6.87868e-13,52372.4,-50.6435], Tmin=(1064.33,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (476.573,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 9, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.06550700 -1.60316300 -0.34829100 +C 3.04230900 -0.63696500 -0.26092100 +C 2.09329400 0.33480200 0.47357300 +C 1.62816500 1.67243100 -0.01302400 +C 0.30989700 1.89014200 -0.16368100 +C -0.71879600 0.85432700 -0.00899100 +C -2.07712000 1.16652900 -0.10197900 +C -3.05008500 0.16923500 -0.07523400 +C -2.67202300 -1.17352700 0.02124600 +C -1.33033300 -1.51608300 0.11240400 +C -0.33587200 -0.51972900 0.12851400 +C 1.06304200 -0.75983000 0.21653000 +H 2.05308200 -2.61128500 -0.74449100 +H 4.08810200 -0.58900400 -0.53398400 +H 2.37874200 0.41435800 1.53378000 +H 2.33981900 2.48225200 -0.14316200 +H -0.04332900 2.88303400 -0.42728400 +H -2.37343500 2.20466900 -0.21443300 +H -4.09874200 0.43466600 -0.14394400 +H -3.42896400 -1.94980800 0.02828700 +H -1.03725700 -2.55654900 0.20008600 +""", +) + +entry( + index = 319, + label = "C12H9_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {8,S} {9,B} +4 C u0 p0 c0 {2,B} {7,S} {10,B} +5 C u1 p0 c0 {1,S} {11,S} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {15,S} +7 C u0 p0 c0 {4,S} {6,D} {21,S} +8 C u0 p0 c0 {3,S} {11,D} {17,S} +9 C u0 p0 c0 {3,B} {12,B} {18,S} +10 C u0 p0 c0 {4,B} {12,B} {20,S} +11 C u0 p0 c0 {5,S} {8,D} {16,S} +12 C u0 p0 c0 {9,B} {10,B} {19,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.74551,0.0817732,-1.61124e-05,-3.13749e-08,1.54425e-11,42503.5,37.9764], Tmin=(200,'K'), Tmax=(1069.89,'K')), + NASAPolynomial(coeffs=[13.2068,0.0568513,-2.98485e-05,7.51585e-09,-7.32667e-13,37103,-49.3485], Tmin=(1069.89,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (349.666,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 5, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.10205600 1.07239800 0.14968900 +H -0.13637200 -0.01036000 0.19007000 +C -1.25507100 1.80938100 -0.01440600 +C -1.28185100 3.22228200 -0.05145700 +C -0.09707700 3.96503200 0.28428700 +C -0.02668100 5.32620000 0.66271500 +C 1.14355700 5.83990300 1.21937300 +C 2.26314600 5.03278200 1.47547000 +C 2.21032200 3.68894600 1.09224700 +C 3.07823800 2.52099600 1.31500900 +C 2.49478900 1.40993800 0.82005800 +C 1.22043800 1.78165500 0.07828400 +C 1.07662200 3.22506800 0.42945700 +H -2.19994200 1.28115500 -0.09748900 +H -2.22456400 3.73927800 -0.18919700 +H -0.90043500 5.96133700 0.56176300 +H 1.17240200 6.88505000 1.50785300 +H 3.12869200 5.44510500 1.98191000 +H 4.03803200 2.55674800 1.81524000 +H 2.91915400 0.41429600 0.82453900 +H 1.51996600 1.73719000 -0.99302300 +""", +) + +entry( + index = 320, + label = "C12H9_18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,S} {10,B} +5 C u0 p0 c0 {3,B} {8,B} {9,B} +6 C u1 p0 c0 {1,S} {4,S} {15,S} +7 C u0 p0 c0 {2,B} {11,B} {16,S} +8 C u0 p0 c0 {5,B} {11,B} {18,S} +9 C u0 p0 c0 {5,B} {12,B} {19,S} +10 C u0 p0 c0 {4,B} {12,B} {21,S} +11 C u0 p0 c0 {7,B} {8,B} {17,S} +12 C u0 p0 c0 {9,B} {10,B} {20,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.68408,0.0812097,-1.57542e-05,-3.12479e-08,1.53455e-11,32257,37.1044], Tmin=(200,'K'), Tmax=(1067.66,'K')), + NASAPolynomial(coeffs=[12.8001,0.0572653,-2.9976e-05,7.51865e-09,-7.29973e-13,27009,-47.7045], Tmin=(1067.66,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (264.512,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 9, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.01797300 1.10421200 0.00870300 +H -0.02243100 0.02258200 0.00392800 +C -1.27561400 1.94918100 0.03154100 +C -0.73792500 3.37039900 0.03010600 +C -1.33366400 4.61699700 0.04504400 +C -0.50284600 5.76308100 0.03789200 +C 0.87983300 5.67567500 0.01648400 +C 1.51314900 4.40740500 0.00091600 +C 2.91288600 4.12779300 -0.02140600 +C 3.36598100 2.81073700 -0.03427900 +C 2.50434600 1.70160900 -0.02647800 +C 1.11176500 1.92636000 -0.00460300 +C 0.65975900 3.29219900 0.00853500 +H -1.91799800 1.75080500 -0.83696400 +H -1.89175000 1.74269000 0.91701300 +H -2.41189000 4.73527900 0.06187000 +H -0.96813200 6.74281200 0.04958000 +H 1.47992400 6.57962100 0.01169500 +H 3.62634600 4.94460000 -0.02832800 +H 4.43616500 2.63261300 -0.05107100 +H 2.91076700 0.69682000 -0.03706900 +""", +) + +entry( + index = 321, + label = "C12H9_19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {8,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {15,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 C u0 p0 c0 {1,B} {10,B} {19,S} +8 C u0 p0 c0 {4,B} {5,B} {14,S} +9 C u0 p0 c0 {6,B} {10,B} {17,S} +10 C u0 p0 c0 {7,B} {9,B} {18,S} +11 C u0 p0 c0 {3,S} {12,D} {20,S} +12 C u1 p0 c0 {11,D} {21,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.48254,0.0993141,-6.1692e-05,9.46995e-09,3.07213e-12,53025.8,41.4956], Tmin=(200,'K'), Tmax=(1073.72,'K')), + NASAPolynomial(coeffs=[15.1359,0.051802,-2.58396e-05,6.1607e-09,-5.69896e-13,47768.2,-55.5168], Tmin=(1073.72,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (436.987,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 6, 'C-H': 9} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 16.54 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.45739700 0.81303700 -0.00138800 +H 2.60288200 -0.25666700 -0.00213400 +C 1.42751700 1.63139600 0.01059400 +C 1.36861900 3.10304800 0.00948900 +C 0.10916000 3.68087300 0.02329800 +C -0.07617800 5.07692400 0.02310900 +C 1.01126600 5.91217400 0.00880300 +C 2.32723200 5.38122800 -0.00585300 +C 3.45781600 6.23844600 -0.02073700 +C 4.73318800 5.73042600 -0.03489700 +C 4.93068900 4.33315700 -0.03465700 +C 3.85538900 3.47569900 -0.02044300 +C 2.52348300 3.96094700 -0.00565300 +H 0.43613100 1.16108700 0.02368900 +H -0.76257200 3.03506400 0.03460300 +H -1.08136300 5.48257300 0.03420800 +H 0.88247700 6.98934500 0.00826800 +H 3.29361800 7.31102900 -0.02068500 +H 5.58797900 6.39731400 -0.04619800 +H 5.93841300 3.93311300 -0.04574700 +H 4.02017800 2.40409500 -0.02022900 +""", +) + +entry( + index = 322, + label = "C12H9_20", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {6,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {4,B} {9,S} {12,B} +4 C u0 p0 c0 {1,B} {3,B} {18,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {1,B} {8,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {6,B} {7,B} {16,S} +9 C u0 p0 c0 {3,S} {11,D} {13,S} +10 C u0 p0 c0 {2,B} {12,B} {19,S} +11 C u0 p0 c0 {9,D} {20,S} {21,S} +12 C u1 p0 c0 {3,B} {10,B} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.51852,0.0991161,-6.00282e-05,7.36497e-09,3.84239e-12,52833.9,41.3766], Tmin=(200,'K'), Tmax=(1070.74,'K')), + NASAPolynomial(coeffs=[15.3398,0.0517022,-2.58766e-05,6.19365e-09,-5.75318e-13,47474.9,-57.059], Tmin=(1070.74,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (435.356,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 7, 'C-H': 9} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.43 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.13390700 1.37369400 0.01263500 +C 0.00619300 0.04566600 0.00113000 +C 1.28146800 -0.67520200 -0.01451100 +C 2.53744400 -0.03976800 -0.01838100 +C 3.75045800 -0.62787400 -0.03245500 +C 3.79591300 -2.05969400 -0.04512000 +C 5.01290400 -2.78223200 -0.06029600 +C 5.01233200 -4.15791600 -0.07200500 +C 3.79275200 -4.87123500 -0.06903900 +C 2.59532200 -4.19667800 -0.05447400 +C 2.55682400 -2.77781900 -0.04205400 +C 1.33103500 -2.06251700 -0.02681200 +H 0.72567400 2.03522600 0.01108600 +H -1.11386400 1.83488500 0.02392700 +H -0.88122700 -0.58248000 0.00312500 +H 4.67577500 -0.06010000 -0.03444800 +H 5.94861900 -2.23312700 -0.06258400 +H 5.95093800 -4.70050200 -0.08360300 +H 3.80561600 -5.95517300 -0.07829200 +H 1.65856800 -4.74423100 -0.05217100 +H 0.40085200 -2.62462300 -0.02467700 +""", +) + +entry( + index = 323, + label = "C12H10_1", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {7,B} +4 C u0 p0 c0 {2,B} {9,B} {14,S} +5 C u0 p0 c0 {3,B} {9,B} {16,S} +6 C u0 p0 c0 {1,B} {10,B} {17,S} +7 C u0 p0 c0 {3,B} {11,B} {20,S} +8 C u0 p0 c0 {2,S} {12,D} {13,S} +9 C u0 p0 c0 {4,B} {5,B} {15,S} +10 C u0 p0 c0 {6,B} {11,B} {18,S} +11 C u0 p0 c0 {7,B} {10,B} {19,S} +12 C u0 p0 c0 {8,D} {21,S} {22,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.13642,0.0910755,-3.70522e-05,-1.28517e-08,9.96601e-12,23410.4,41.0687], Tmin=(200,'K'), Tmax=(1054.48,'K')), + NASAPolynomial(coeffs=[13.0225,0.0575521,-2.88716e-05,6.95317e-09,-6.50929e-13,18458.5,-45.0674], Tmin=(1054.48,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (190.836,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (527.969,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 10, 'C=C': 6, 'C-C': 7} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 14.36 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +{'symbols': ('C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), 'isotopes': (12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1), 'coords': ((-3.290288, -1.235117, 0.284793), (-1.967261, -1.296786, 0.449704), (-1.051537, -0.139609, 0.466894), (-1.440888, 1.049154, 1.058694), (-0.583918, 2.167061, 1.111358), (0.680857, 2.094949, 0.583845), (1.137467, 0.900712, -0.029881), (0.265177, -0.234066, -0.099951), (0.741618, -1.402288, -0.753195), (2.009437, -1.457993, -1.28149), (2.872071, -0.343125, -1.194163), (2.440563, 0.808911, -0.585368), (-3.803452, -0.297528, 0.099351), (-3.901714, -2.129273, 0.31815), (-1.513302, -2.273841, 0.592459), (-2.419055, 1.110251, 1.521303), (-0.926732, 3.078688, 1.587793), (1.350077, 2.947455, 0.632492), (0.089567, -2.260813, -0.851145), (2.349074, -2.361929, -1.774634), (3.86988, -0.398977, -1.614451), (3.09238, 1.674151, -0.522508))} +""", +) + +entry( + index = 324, + label = "C12H10_2", + molecule = +""" +1 C u0 p0 c0 {2,B} {4,B} {6,B} +2 C u0 p0 c0 {1,B} {5,B} {7,B} +3 C u0 p0 c0 {4,B} {8,B} {9,S} +4 C u0 p0 c0 {1,B} {3,B} {14,S} +5 C u0 p0 c0 {2,B} {10,B} {15,S} +6 C u0 p0 c0 {1,B} {11,B} {18,S} +7 C u0 p0 c0 {2,B} {8,B} {19,S} +8 C u0 p0 c0 {3,B} {7,B} {20,S} +9 C u0 p0 c0 {3,S} {12,D} {13,S} +10 C u0 p0 c0 {5,B} {11,B} {16,S} +11 C u0 p0 c0 {6,B} {10,B} {17,S} +12 C u0 p0 c0 {9,D} {21,S} {22,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.14851,0.0912067,-3.68509e-05,-1.31514e-08,1.0059e-11,22550.9,40.2626], Tmin=(200,'K'), Tmax=(1054.99,'K')), + NASAPolynomial(coeffs=[12.9711,0.0579546,-2.91924e-05,7.04547e-09,-6.59954e-13,17599,-45.7177], Tmin=(1054.99,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (183.682,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (527.969,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 10, 'C=C': 6, 'C-C': 7} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 18.84 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +{'symbols': ('C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), 'isotopes': (12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1), 'coords': ((-3.833982, -0.872961, -0.325959), (-3.103592, 0.237011, -0.187145), (-1.639065, 0.346508, -0.156101), (-1.057193, 1.591596, -0.003348), (0.348232, 1.767964, 0.034774), (1.191492, 0.620432, -0.088821), (2.59714, 0.792764, -0.051168), (3.148876, 2.043065, 0.101819), (2.316318, 3.179067, 0.2242), (0.949035, 3.044236, 0.191407), (0.579071, -0.652918, -0.245257), (-0.782435, -0.787378, -0.277934), (-3.393557, -1.857407, -0.435517), (-4.916196, -0.82724, -0.334101), (-3.62851, 1.184129, -0.083003), (-1.691018, 2.468363, 0.091215), (3.234445, -0.080458, -0.145273), (4.226065, 2.162702, 0.129221), (2.762902, 4.159693, 0.344361), (0.30934, 3.915689, 0.285275), (1.213961, -1.528004, -0.33961), (-1.21577, -1.772862, -0.398499))} +""", +) + +entry( + index = 325, + label = "C12H10_3", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {5,S} {8,S} {9,S} {13,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {3,D} {17,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {1,S} {11,D} {14,S} +8 C u0 p0 c0 {2,S} {4,D} {16,S} +9 C u0 p0 c0 {2,S} {6,D} {19,S} +10 C u0 p0 c0 {3,S} {12,D} {20,S} +11 C u0 p0 c0 {7,D} {12,S} {22,S} +12 C u0 p0 c0 {10,D} {11,S} {21,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.99518,0.0848484,-1.67208e-05,-3.23866e-08,1.5972e-11,49145,36.9264], Tmin=(200,'K'), Tmax=(1068.93,'K')), + NASAPolynomial(coeffs=[13.5965,0.0586989,-3.04567e-05,7.63284e-09,-7.43826e-13,43544.8,-53.8287], Tmin=(1068.93,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (404.75,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" + +""", +) + +entry( + index = 326, + label = "C12H10_4", + molecule = +""" +1 C u0 p0 c0 {4,S} {6,S} {7,S} {13,S} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {14,S} +3 C u0 p0 c0 {2,S} {4,B} {9,B} +4 C u0 p0 c0 {1,S} {3,B} {10,B} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {16,S} +7 C u0 p0 c0 {1,S} {8,D} {17,S} +8 C u0 p0 c0 {2,S} {7,D} {18,S} +9 C u0 p0 c0 {3,B} {11,B} {19,S} +10 C u0 p0 c0 {4,B} {12,B} {22,S} +11 C u0 p0 c0 {9,B} {12,B} {20,S} +12 C u0 p0 c0 {10,B} {11,B} {21,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,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} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.74536,0.0806235,-7.16802e-06,-3.98497e-08,1.79338e-11,33515.2,35.6117], Tmin=(200,'K'), Tmax=(1073.9,'K')), + NASAPolynomial(coeffs=[12.5336,0.0611462,-3.22486e-05,8.17908e-09,-8.03519e-13,28075.1,-49.2398], Tmin=(1073.9,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (274.897,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 9, 'C-H': 10} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.02977800 1.55796600 0.01752000 +C 1.17129900 2.12626400 0.00865100 +C 2.32910000 1.11689600 0.01951500 +C 2.09554000 0.19304900 1.22384000 +C 0.89443900 -0.37515400 1.23295700 +C 0.01713000 0.02294000 0.03669400 +C 0.83232900 -0.36737400 -1.20412700 +C 0.44353100 -1.20221800 -2.23730800 +C 1.33276200 -1.44206600 -3.29492100 +C 2.58878500 -0.84804200 -3.30377900 +C 2.97943300 -0.00261100 -2.25526100 +C 2.09928800 0.23200200 -1.21327600 +H -0.97353000 2.08719000 -0.00908700 +H 1.36003000 3.19144600 -0.02625700 +H 3.31117300 1.58719100 0.02019700 +H 2.87140500 0.02969700 1.96060400 +H 0.53786400 -1.07410400 1.97846500 +H -0.96884000 -0.43887700 0.05204400 +H -0.53717900 -1.66723300 -2.23151500 +H 1.03656600 -2.09487000 -4.10845400 +H 3.27191200 -1.03773600 -4.12418600 +H 3.96094100 0.46067400 -2.26332400 +""", +) + +entry( + index = 327, + label = "C12H10_5", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {8,B} {15,S} +4 C u0 p0 c0 {1,B} {9,B} {16,S} +5 C u0 p0 c0 {2,B} {10,B} {18,S} +6 C u0 p0 c0 {2,B} {12,B} {22,S} +7 C u0 p0 c0 {8,B} {9,B} {13,S} +8 C u0 p0 c0 {3,B} {7,B} {14,S} +9 C u0 p0 c0 {4,B} {7,B} {17,S} +10 C u0 p0 c0 {5,B} {11,B} {19,S} +11 C u0 p0 c0 {10,B} {12,B} {20,S} +12 C u0 p0 c0 {6,B} {11,B} {21,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.89178,0.0852544,-2.17109e-05,-2.6589e-08,1.40842e-11,18334.4,39.0266], Tmin=(200,'K'), Tmax=(1058.47,'K')), + NASAPolynomial(coeffs=[12.4365,0.0593563,-3.03978e-05,7.46998e-09,-7.1228e-13,13295.4,-44.2694], Tmin=(1058.47,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (148.684,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (527.969,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 7, 'C-H': 10} +1D rotors: +pivots: [4, 7], dihedral: [3, 4, 7, 8], rotor symmetry: 4, max scan energy: 9.09 kJ/mol + + +External symmetry: 4, optical isomers: 2 + +Geometry: +C -0.05847600 1.40232900 0.01128200 +C 1.10127100 2.05086300 -0.40791500 +C 2.31704700 1.37398600 -0.42330100 +C 2.40156200 0.03308000 -0.02029800 +C 1.22543700 -0.60616000 0.39874800 +C 0.00951200 0.07039700 0.41462900 +C 3.69922600 -0.68946100 -0.03678500 +C 4.88260900 -0.05587500 0.37024200 +C 6.09861000 -0.73231300 0.35505600 +C 6.15945500 -2.05845000 -0.06803200 +C 4.99243900 -2.70134200 -0.47556900 +C 3.77658800 -2.02458800 -0.45989000 +H -1.00564100 1.92948300 0.02338800 +H 1.05872600 3.08495900 -0.73179400 +H 3.20818400 1.88146200 -0.77499800 +H 1.27048900 -1.63464600 0.73857100 +H -0.88536800 -0.44199000 0.75035300 +H 4.84362400 0.96774800 0.72516300 +H 6.99931400 -0.22445200 0.68197300 +H 7.10669100 -2.58547500 -0.08004500 +H 5.02917900 -3.73081700 -0.81452400 +H 2.87932300 -2.52730800 -0.80273200 +""", +) + +entry( + index = 328, + label = "C12H11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u1 p0 c0 {1,S} {7,S} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,B} {10,B} {19,S} +6 C u0 p0 c0 {2,B} {12,B} {23,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u0 p0 c0 {5,B} {11,B} {20,S} +11 C u0 p0 c0 {10,B} {12,B} {21,S} +12 C u0 p0 c0 {6,B} {11,B} {22,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.3392,0.0903737,-2.29697e-05,-2.86014e-08,1.51149e-11,34350.8,44.239], Tmin=(200,'K'), Tmax=(1061.71,'K')), + NASAPolynomial(coeffs=[13.5285,0.0617016,-3.17369e-05,7.84498e-09,-7.52851e-13,28803.4,-47.4055], Tmin=(1061.71,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (281.596,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 5, 'C-H': 11} +1D rotors: +pivots: [7, 8], dihedral: [1, 7, 8, 9], rotor symmetry: 2, max scan energy: 18.50 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.02604900 1.14518400 -0.02539500 +H 0.04303500 0.06267200 -0.01980700 +C -1.23964500 1.76102400 -0.10178100 +C -1.35511400 3.17308200 -0.10515800 +C -0.18457200 3.96708900 -0.02189200 +C 1.05444800 3.40459400 0.05685700 +C 1.27144000 1.91150600 0.05991500 +C 2.11762200 1.46001500 1.25981500 +C 1.66437400 1.67833900 2.56541500 +C 2.42406000 1.26944100 3.65714500 +C 3.65019100 0.63403900 3.46096100 +C 4.10946900 0.41165400 2.16595200 +C 3.34603700 0.82340500 1.07385200 +H -2.13995500 1.15733000 -0.15925100 +H -2.32959700 3.64129900 -0.16580100 +H -0.27916900 5.04845600 -0.01904800 +H 1.93918900 4.02858500 0.12424900 +H 1.87351100 1.65571800 -0.83100600 +H 0.71144000 2.17227600 2.72109400 +H 2.05981300 1.44620600 4.66332800 +H 4.24177300 0.31572600 4.31201500 +H 5.06175400 -0.08113200 2.00308800 +H 3.70996500 0.64839100 0.06604400 +""", +) + +entry( + index = 329, + label = "C12H12", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {8,B} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 C u0 p0 c0 {5,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {21,S} +9 C u0 p0 c0 {4,B} {12,B} {24,S} +10 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {8,B} {12,B} {22,S} +12 C u0 p0 c0 {9,B} {11,B} {23,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.52767,0.0983723,-4.29581e-05,-8.91425e-09,8.75501e-12,8255.23,43.0909], Tmin=(200,'K'), Tmax=(1053.66,'K')), + NASAPolynomial(coeffs=[12.0096,0.0652083,-3.25028e-05,7.72763e-09,-7.11783e-13,3547.8,-39.4806], Tmin=(1053.66,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (64.6806,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (573.699,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 5, 'C-H': 12} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.30 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 32.31 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.78127600 -1.55358400 0.80277100 +C 2.34516400 -0.84795200 -0.49453600 +C 1.25149300 0.17915400 -0.28871500 +C 1.58111800 1.51550700 -0.19928000 +C 0.60714300 2.51361000 0.02359100 +C -0.71361100 2.17006600 0.15404800 +C -1.11355900 0.81194300 0.06484300 +C -2.47681100 0.43616600 0.18890700 +C -2.86179600 -0.87831000 0.09861000 +C -1.89247600 -1.88106400 -0.12437100 +C -0.56390400 -1.55104900 -0.24856700 +C -0.12439900 -0.20188300 -0.15814700 +H 1.95092500 -2.08953700 1.26850900 +H 3.57946700 -2.27403900 0.60254200 +H 3.15436300 -0.82792000 1.53001800 +H 3.21272200 -0.34515100 -0.93156000 +H 2.02994700 -1.59552100 -1.22909100 +H 2.62041700 1.81046300 -0.30544100 +H 0.91228300 3.55222500 0.08705000 +H -1.47011200 2.92898800 0.32376500 +H -3.21481700 1.21389200 0.35663100 +H -3.90682900 -1.15038800 0.19549400 +H -2.20064100 -2.91804100 -0.19880200 +H 0.16023800 -2.33717500 -0.42067000 +""", +) + +entry( + index = 330, + label = "C12H13_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,S} {8,D} +5 C u0 p0 c0 {2,S} {6,B} {9,B} +6 C u0 p0 c0 {4,S} {5,B} {10,B} +7 C u1 p0 c0 {2,S} {8,S} {20,S} +8 C u0 p0 c0 {4,D} {7,S} {21,S} +9 C u0 p0 c0 {5,B} {11,B} {22,S} +10 C u0 p0 c0 {6,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.88966,0.105621,-5.38483e-05,2.10422e-11,5.95365e-12,19285,45.9339], Tmin=(200,'K'), Tmax=(1065.92,'K')), + NASAPolynomial(coeffs=[12.3966,0.067871,-3.36061e-05,7.92596e-09,-7.23673e-13,14485.6,-39.9044], Tmin=(1065.92,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (156.259,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 9, 'C-H': 13} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.40 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 30.81 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.09258500 1.58713300 -0.06726800 +C -0.07306100 0.04629600 0.00712300 +C 0.69917000 -0.49591000 1.18328300 +C -0.00007600 -0.88580100 2.34716400 +C 0.61308800 -1.34841200 3.47603500 +H 0.02299000 -1.63837400 4.33863300 +C 2.09900300 -1.47023400 3.57311100 +C 2.83987200 -1.07770600 2.31149100 +C 4.22880600 -1.18582500 2.27818600 +C 4.96135100 -0.83527000 1.14769500 +C 4.29026600 -0.36491800 0.01822200 +C 2.90931100 -0.25081700 0.02946800 +C 2.14439300 -0.60105100 1.16644200 +H 0.91714100 1.99569600 -0.15088000 +H -0.66933000 1.92625500 -0.93285600 +H -0.54785700 2.01185600 0.83112100 +H -1.10454300 -0.31368700 0.07210100 +H 0.32638500 -0.35397100 -0.93097400 +H -1.08436700 -0.81452700 2.33378400 +H 2.46557400 -0.86057800 4.41501800 +H 2.37016700 -2.50100000 3.85042500 +H 4.74783800 -1.55306300 3.15890800 +H 6.04141000 -0.92770500 1.14693900 +H 4.84648700 -0.08808500 -0.87059600 +H 2.40776500 0.11450700 -0.85758300 +""", +) + +entry( + index = 331, + label = "C12H13_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {8,S} {9,B} +6 C u1 p0 c0 {1,S} {10,S} {19,S} +7 C u0 p0 c0 {4,B} {12,B} {25,S} +8 C u0 p0 c0 {5,S} {10,D} {21,S} +9 C u0 p0 c0 {5,B} {11,B} {22,S} +10 C u0 p0 c0 {6,S} {8,D} {20,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {7,B} {11,B} {24,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.11801,0.106046,-5.05068e-05,-5.70941e-09,8.32636e-12,19910.6,45.8046], Tmin=(200,'K'), Tmax=(1055.69,'K')), + NASAPolynomial(coeffs=[13.7091,0.0660279,-3.27598e-05,7.78406e-09,-7.18495e-13,14612.6,-48.4324], Tmin=(1055.69,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (161.278,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 4, 'C-H': 13} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.56 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 22.94 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.06555300 1.56398300 0.14301900 +C 0.08723600 0.04315100 0.06403400 +C 0.70367500 -0.47559500 -1.27856000 +C 2.09759000 0.05381800 -1.46486500 +H 2.21578500 1.12078800 -1.61492900 +C 3.20407800 -0.74987900 -1.38896900 +C 3.09648900 -2.14076900 -1.23473200 +C 1.81434700 -2.78072400 -1.25237000 +C 1.69706700 -4.18801800 -1.23856400 +C 0.46100500 -4.80488500 -1.33114800 +C -0.69487800 -4.02826700 -1.44813300 +C -0.59667500 -2.63813900 -1.44911800 +C 0.63492000 -1.99461800 -1.33836500 +H 0.89997100 2.07496400 0.12185800 +H -0.66626000 1.94645400 -0.68878000 +H -0.56652800 1.85136200 1.07129700 +H 0.71023500 -0.31769600 0.88868800 +H -0.89392100 -0.42549100 0.18659500 +H 0.06418400 -0.07096300 -2.07802200 +H 4.19131800 -0.30483100 -1.46517000 +H 3.98757900 -2.75398300 -1.16474600 +H 2.60005200 -4.78572200 -1.16688700 +H 0.39150100 -5.88693100 -1.32294000 +H -1.66526300 -4.50313700 -1.53803100 +H -1.50025500 -2.04267100 -1.53976300 +""", +) + +entry( + index = 332, + label = "C12H13_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {7,S} {8,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {5,S} {7,D} +5 C u0 p0 c0 {4,S} {6,B} {10,B} +6 C u0 p0 c0 {5,B} {8,S} {9,B} +7 C u0 p0 c0 {2,S} {4,D} {21,S} +8 C u1 p0 c0 {2,S} {6,S} {20,S} +9 C u0 p0 c0 {6,B} {11,B} {22,S} +10 C u0 p0 c0 {5,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.9418,0.104991,-5.06597e-05,-3.86184e-09,7.39779e-12,21746.8,45.8603], Tmin=(200,'K'), Tmax=(1057.96,'K')), + NASAPolynomial(coeffs=[12.6399,0.067591,-3.34944e-05,7.9189e-09,-7.25846e-13,16822.8,-41.7607], Tmin=(1057.96,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (176.669,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 9, 'C-H': 13} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 3], rotor symmetry: 3, max scan energy: 10.41 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 38.17 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.03746200 1.56193600 0.06636000 +C -0.02065100 0.02824600 -0.05198200 +C -1.42598200 -0.53737000 0.01393500 +C -2.04941700 -0.90533400 -1.12198300 +C -3.44703000 -1.43902800 -1.18678900 +C -4.10921900 -1.52593300 0.14448500 +H -5.12830100 -1.89647800 0.18855800 +C -3.46740300 -1.16269800 1.32936500 +C -4.12580300 -1.28099800 2.58877300 +C -3.49351900 -0.93862300 3.76478500 +C -2.17379700 -0.46365100 3.73806500 +C -1.50556500 -0.33290400 2.52136000 +C -2.11289100 -0.66365900 1.30721600 +H 1.07131300 1.91525500 0.01519900 +H -0.52094900 2.03047900 -0.74818200 +H -0.39307700 1.91458800 1.00609100 +H 0.42427100 -0.26908300 -1.00555500 +H 0.60366100 -0.42405300 0.72563000 +H -1.52044400 -0.81464600 -2.06696000 +H -4.04907000 -0.81853600 -1.87450600 +H -3.44384400 -2.42952300 -1.67661800 +H -5.14486100 -1.65339400 2.60366200 +H -4.01483800 -1.03830000 4.71049100 +H -1.67154900 -0.19722800 4.66074100 +H -0.48709800 0.03434400 2.52817700 +""", +) + +entry( + index = 333, + label = "C12H13_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,B} {10,B} +6 C u0 p0 c0 {5,B} {8,S} {9,B} +7 C u0 p0 c0 {2,S} {8,D} {20,S} +8 C u0 p0 c0 {6,S} {7,D} {21,S} +9 C u0 p0 c0 {6,B} {11,B} {22,S} +10 C u0 p0 c0 {5,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.95741,0.105744,-5.28247e-05,-1.69995e-09,6.66282e-12,21418.9,45.9241], Tmin=(200,'K'), Tmax=(1061.81,'K')), + NASAPolynomial(coeffs=[12.7056,0.0675086,-3.34733e-05,7.91331e-09,-7.2464e-13,16497.1,-41.9782], Tmin=(1061.81,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (173.947,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 4, 'C-H': 13} +1D rotors: +pivots: [1, 4], dihedral: [3, 1, 4, 2], rotor symmetry: 1, max scan energy: 23.82 kJ/mol +pivots: [1, 3], dihedral: [4, 1, 3, 17], rotor symmetry: 3, max scan energy: 12.06 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.92000800 -0.44830900 1.16304000 +C 3.00486600 -0.97026800 -0.20905300 +C 1.29536500 -0.12951400 2.62585400 +C 1.94316100 0.02579100 0.16473500 +C 1.94867000 1.33156700 -0.36732200 +C 2.97877100 1.73058700 -1.29473900 +C 4.04052600 -0.46857800 -1.16667000 +C 4.01049200 0.77664500 -1.65971300 +C 2.97638200 3.02103000 -1.82482100 +C 0.96565300 2.30947300 -0.03014500 +C 1.99791700 3.94887000 -1.47730200 +C 0.99253200 3.57981100 -0.57269700 +H 0.80353100 -1.53335900 1.06033300 +H -0.06257500 -0.01942800 0.94454000 +H 3.49876300 -1.34784900 0.70469300 +H 2.52457700 -1.87411100 -0.62652200 +H 1.37361000 0.94857300 2.78453400 +H 0.54241900 -0.52261200 3.31511200 +H 2.25792400 -0.57462200 2.89213100 +H 4.82742900 -1.15660200 -1.45935000 +H 4.77555600 1.10716300 -2.35604100 +H 3.76038600 3.29907200 -2.52239000 +H 2.01488800 4.94630800 -1.90050500 +H 0.22791100 4.29690200 -0.29413900 +H 0.17851800 2.05425300 0.66779800 +""", +) + +entry( + index = 334, + label = "C12H14_1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {6,B} {9,B} +6 C u0 p0 c0 {5,B} {8,S} {10,B} +7 C u0 p0 c0 {3,S} {8,D} {21,S} +8 C u0 p0 c0 {6,S} {7,D} {22,S} +9 C u0 p0 c0 {5,B} {12,B} {26,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} +11 C u0 p0 c0 {10,B} {12,B} {24,S} +12 C u0 p0 c0 {9,B} {11,B} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,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} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.98251,0.103202,-3.88318e-05,-1.61889e-08,1.14718e-11,5705.33,44.8245], Tmin=(200,'K'), Tmax=(1048.02,'K')), + NASAPolynomial(coeffs=[11.9826,0.0716053,-3.55981e-05,8.46509e-09,-7.81168e-13,747.856,-40.6334], Tmin=(1048.02,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (43.2121,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (623.585,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 4, 'C-H': 14} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 10.17 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 22.88 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.08301300 1.55370200 0.15167200 +C -0.01925400 0.02824000 0.05294500 +C -1.46775600 -0.51350200 -0.06806300 +C -2.15417400 -0.10192100 -1.38662900 +C -1.68454300 -0.92798400 -2.55729400 +C -1.29974500 -2.19857700 -2.39061600 +C -1.31574300 -2.83330200 -1.06927100 +C -1.21475100 -4.22258100 -0.92550000 +C -1.27400100 -4.81752100 0.33097300 +C -1.43377300 -4.02331600 1.46381300 +C -1.52259200 -2.63741300 1.33153000 +C -1.46287500 -2.02795300 0.08020000 +H 1.12086900 1.86078400 0.30689400 +H -0.26906100 2.05412300 -0.75423100 +H -0.50428400 1.93644000 0.99278800 +H 0.57003900 -0.33280900 -0.79648600 +H 0.43009000 -0.41666700 0.94654400 +H -2.04355800 -0.08931600 0.76275800 +H -3.24184900 -0.22918200 -1.28374100 +H -1.99882300 0.96252200 -1.57992500 +H -1.70816100 -0.48652400 -3.54858500 +H -1.00436600 -2.80542300 -3.24130700 +H -1.09904800 -4.83841200 -1.81190200 +H -1.19981100 -5.89511400 0.42545700 +H -1.48803100 -4.47829400 2.44655800 +H -1.63939900 -2.01998800 2.21731900 +""", +) + +entry( + index = 335, + label = "C12H14_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {7,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {6,B} {9,B} +6 C u0 p0 c0 {5,B} {8,S} {10,B} +7 C u0 p0 c0 {1,S} {8,D} {21,S} +8 C u0 p0 c0 {6,S} {7,D} {22,S} +9 C u0 p0 c0 {5,B} {12,B} {26,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} +11 C u0 p0 c0 {10,B} {12,B} {24,S} +12 C u0 p0 c0 {9,B} {11,B} {25,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 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,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} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.33441,0.113831,-6.74729e-05,1.08732e-08,2.71791e-12,7477.17,46.9597], Tmin=(200,'K'), Tmax=(1083.48,'K')), + NASAPolynomial(coeffs=[13.7517,0.0681062,-3.33077e-05,7.77927e-09,-7.04882e-13,2322.64,-47.4463], Tmin=(1083.48,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (57.9066,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (619.428,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 4, 'C-H': 14} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.89 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 27.20 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.18 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.12582500 1.60686700 0.00468800 +C 0.00592500 0.08149000 -0.03390700 +C 0.71384800 -0.48416500 1.20255800 +C 0.81349900 -2.02644800 1.22816800 +C 1.69963000 -2.62029700 0.15064600 +C 2.67392900 -3.37590900 0.68456100 +C 2.55368800 -3.37807200 2.14492400 +C 3.31182000 -4.00722800 3.13049200 +C 2.95446000 -3.82771100 4.46765600 +C 1.85879200 -3.03478200 4.81168900 +C 1.09642700 -2.40450100 3.82194300 +C 1.44649800 -2.57832000 2.49182100 +H 0.85611400 2.08749900 0.05247700 +H -0.63761500 1.98507300 -0.88433000 +H -0.69587800 1.93284600 0.88026600 +H -0.99071200 -0.36934200 -0.11716000 +H 0.55047400 -0.21031100 -0.93839800 +H 1.72398700 -0.06600900 1.27834100 +H 0.17569800 -0.15753600 2.09996000 +H -0.20465700 -2.43035800 1.12083000 +H 1.54185800 -2.44963100 -0.90606100 +H 3.43699900 -3.91257400 0.13426200 +H 4.16338500 -4.62556700 2.86696300 +H 3.53345600 -4.30883400 5.24825800 +H 1.59539500 -2.90702200 5.85573800 +H 0.24411300 -1.79326800 4.10102700 +""", +) + +entry( + index = 336, + label = "C12H14_3", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {8,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {7,S} {8,D} +6 C u0 p0 c0 {3,S} {7,B} {9,B} +7 C u0 p0 c0 {5,S} {6,B} {10,B} +8 C u0 p0 c0 {3,S} {5,D} {22,S} +9 C u0 p0 c0 {6,B} {11,B} {23,S} +10 C u0 p0 c0 {7,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {24,S} +12 C u0 p0 c0 {10,B} {11,B} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.09386,0.108646,-5.55449e-05,4.68667e-10,5.9313e-12,5958.96,47.4056], Tmin=(200,'K'), Tmax=(1065.79,'K')), + NASAPolynomial(coeffs=[12.4654,0.0701105,-3.45437e-05,8.12028e-09,-7.39779e-13,1088.11,-39.83], Tmin=(1065.79,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (45.3614,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (619.428,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 4, 'C-C': 9, 'C-H': 14} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.89 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 21.27 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 21.11 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.00562900 1.57688900 -0.07828600 +C -0.00199900 0.04619200 -0.08336700 +C -1.41247500 -0.55409100 0.08647600 +C -1.43481400 -2.05522500 0.05092500 +C -1.56868800 -2.89129500 1.09985400 +C -1.51211400 -4.33556400 0.67008800 +C -1.32957000 -4.22658500 -0.82456800 +C -1.22273400 -5.21116800 -1.79451500 +C -1.07271500 -4.82994600 -3.13179900 +C -1.03449000 -3.48008100 -3.48376200 +C -1.14068400 -2.48545000 -2.51027300 +C -1.28616600 -2.86287000 -1.17535800 +H 1.00612900 1.97647500 -0.18759900 +H -0.61036000 1.97535900 -0.89906600 +H -0.41850000 1.96948000 0.85632000 +H 0.44151100 -0.31924400 -1.01508000 +H 0.63634400 -0.32736100 0.72432400 +H -1.83488400 -0.20896500 1.03601400 +H -2.06427800 -0.16007500 -0.70383300 +H -1.70318500 -2.58523200 2.13010200 +H -0.68407600 -4.87418100 1.14864700 +H -2.42763800 -4.88042900 0.93370700 +H -1.25689600 -6.26267800 -1.52757500 +H -0.98789500 -5.58873800 -3.90169700 +H -0.92080100 -3.20145800 -4.52566500 +H -1.11227500 -1.43934900 -2.79542300 +""", +) + +entry( + index = 337, + label = "C12H15_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {6,B} {8,S} {10,B} +8 C u1 p0 c0 {4,S} {7,S} {23,S} +9 C u0 p0 c0 {6,B} {12,B} {27,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {25,S} +12 C u0 p0 c0 {9,B} {11,B} {26,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 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.47747,0.120744,-7.94759e-05,2.21442e-08,-1.15214e-12,12673.1,48.0441], Tmin=(200,'K'), Tmax=(1144.64,'K')), + NASAPolynomial(coeffs=[14.7019,0.069794,-3.37714e-05,7.79243e-09,-6.96912e-13,7229.41,-51.6758], Tmin=(1144.64,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (101.136,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (644.372,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 3, 'C-H': 15} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.81 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 25.78 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 25.24 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.15658000 1.58683500 -0.00709600 +C -0.02666400 0.06098400 -0.01409700 +C 0.71940400 -0.48278700 1.21021300 +C 0.85544200 -2.01578800 1.23032200 +C 1.78481200 -2.58666200 0.10901600 +C 2.76455300 -3.47249700 0.82311900 +H 3.53397200 -4.04781300 0.32408100 +C 2.56706800 -3.41517600 2.21252600 +C 3.26801900 -4.04618500 3.26795500 +C 2.86635500 -3.81902200 4.57546700 +C 1.78056000 -2.97947300 4.85971300 +C 1.07734200 -2.35010500 3.82098900 +C 1.46399400 -2.56140700 2.51118800 +H 0.82650700 2.06774500 -0.00540400 +H -0.69964000 1.94513200 -0.88584700 +H -0.69476200 1.93405200 0.88040500 +H -1.02541200 -0.39115900 -0.05367100 +H 0.48571600 -0.25425900 -0.93009000 +H 1.72120200 -0.03796400 1.26343500 +H 0.19450600 -0.15870700 2.11653600 +H -0.15022000 -2.44056700 1.11232300 +H 1.21999900 -3.12739100 -0.66010600 +H 2.30222100 -1.77414500 -0.42165300 +H 4.10862300 -4.69689500 3.05294000 +H 3.39800800 -4.29654700 5.39147000 +H 1.48142200 -2.81698400 5.88885000 +H 0.23494400 -1.70670500 4.05445800 +""", +) + +entry( + index = 338, + label = "C12H15_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {21,S} {22,S} {23,S} +6 C u1 p0 c0 {2,S} {4,S} {8,S} +7 C u0 p0 c0 {3,S} {8,B} {9,B} +8 C u0 p0 c0 {6,S} {7,B} {10,B} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.12345,0.10748,-4.45758e-05,-1.06494e-08,9.49088e-12,9877.23,46.8209], Tmin=(200,'K'), Tmax=(1053.9,'K')), + NASAPolynomial(coeffs=[11.1173,0.0761594,-3.77495e-05,8.91327e-09,-8.14507e-13,5191.73,-34.4957], Tmin=(1053.9,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (77.8856,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (648.529,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 3, 'C-H': 15} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.19 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 25.77 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.60532300 0.34016400 1.37881900 +C 0.02873200 -0.04019700 -0.00202400 +C -1.36664000 -0.59960200 0.06252200 +C -1.48159000 -2.09005700 0.24497200 +C -2.84445600 -2.53286000 0.78445800 +C -3.96546000 -1.88906700 -0.03524400 +C -3.83609900 -0.38378200 -0.05908400 +C -4.96184900 0.42403800 -0.13715600 +C -4.86474900 1.81644500 -0.19745400 +C -3.60137400 2.41372900 -0.17553400 +C -2.46199600 1.63400800 -0.09114400 +C -2.53045200 0.21146500 -0.02722800 +H 1.63332300 0.70235100 1.28469800 +H 0.00905300 1.12469800 1.85062300 +H 0.61447500 -0.52045700 2.05333600 +H 0.06994600 0.83254800 -0.66028300 +H 0.68482300 -0.79228600 -0.45660800 +H -1.29419700 -2.58673900 -0.72228000 +H -0.67911700 -2.44052200 0.90610800 +H -2.92714800 -3.62349600 0.76075600 +H -2.93970800 -2.22428000 1.83146700 +H -3.91774900 -2.27329300 -1.06434300 +H -4.94774500 -2.17188400 0.35421200 +H -5.94167800 -0.04409500 -0.15523700 +H -5.75995800 2.42445200 -0.25791300 +H -3.51069100 3.49374000 -0.21950200 +H -1.49562000 2.12160100 -0.06471600 +""", +) + +entry( + index = 339, + label = "C12H15_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +4 C u0 p0 c0 {3,S} {7,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u1 p0 c0 {2,S} {3,S} {8,S} +7 C u0 p0 c0 {4,S} {8,B} {9,B} +8 C u0 p0 c0 {6,S} {7,B} {10,B} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.25445,0.112548,-5.94519e-05,3.73304e-09,4.77592e-12,11507.8,50.1394], Tmin=(200,'K'), Tmax=(1077.48,'K')), + NASAPolynomial(coeffs=[12.2613,0.0734947,-3.60727e-05,8.4408e-09,-7.64979e-13,6656.65,-36.7678], Tmin=(1077.48,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (91.4528,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (644.372,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 3, 'C-H': 15} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.78 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 20.67 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 11.25 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.39720200 1.60345900 -1.43736700 +C -1.45997000 0.07407700 -1.45164600 +C -1.36470200 -0.54051300 -0.03453100 +C -1.44685300 -2.03124200 -0.01191300 +C -2.75005600 -2.78658100 -0.11530500 +C -2.35873700 -4.29143600 -0.08104600 +C -0.85161200 -4.28536800 0.05120000 +C 0.02224800 -5.35119300 0.13626300 +C 1.39973700 -5.10718200 0.25155400 +C 1.88388700 -3.79314600 0.28034800 +C 1.01993700 -2.71057500 0.19651100 +C -0.37208300 -2.94295400 0.08112700 +H -1.46048200 2.01365100 -2.44885400 +H -2.21999800 2.02831100 -0.85379400 +H -0.46107300 1.95665400 -0.99359100 +H -2.39282000 -0.25170000 -1.92405200 +H -0.64723200 -0.32694400 -2.06610000 +H -0.42788500 -0.20822900 0.42702600 +H -2.17493100 -0.11984100 0.57724000 +H -3.42366600 -2.52147700 0.71115400 +H -3.29612700 -2.53200400 -1.03315100 +H -2.83097400 -4.81417600 0.75641500 +H -2.67433800 -4.81126500 -0.99101500 +H -0.34712500 -6.37183400 0.11431000 +H 2.09209700 -5.93852300 0.31818600 +H 2.95123800 -3.62089300 0.36892400 +H 1.40883900 -1.69868500 0.21860600 +""", +) + +entry( + index = 340, + label = "C12H15_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {8,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {6,B} {8,S} {10,B} +8 C u1 p0 c0 {4,S} {7,S} {23,S} +9 C u0 p0 c0 {6,B} {12,B} {27,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {25,S} +12 C u0 p0 c0 {9,B} {11,B} {26,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 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.22685,0.107997,-4.38174e-05,-1.24115e-08,1.02586e-11,11270.6,46.5575], Tmin=(200,'K'), Tmax=(1051.13,'K')), + NASAPolynomial(coeffs=[11.5782,0.07575,-3.76101e-05,8.90141e-09,-8.15872e-13,6406.76,-37.812], Tmin=(1051.13,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (89.3961,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (648.529,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 3, 'C-H': 15} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.01 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 35.69 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.58995900 -0.43146700 0.12556400 +C -0.12613600 0.01568900 0.03318800 +C 0.75522800 -0.42840100 1.21619500 +C 0.79576600 -1.96076000 1.37602300 +C 1.57473100 -2.37296700 2.63029700 +C 2.89987000 -1.68880900 2.70320000 +H 3.67409800 -2.11041700 3.33641300 +C 3.18846200 -0.52450300 1.96864100 +C 4.49781400 0.03459200 1.99362200 +C 4.81489600 1.16165800 1.26176400 +C 3.83464400 1.77480400 0.47607300 +C 2.53677300 1.25194600 0.44545800 +C 2.17950400 0.12476000 1.17540400 +H -2.03849300 -0.12020300 1.07463200 +H -2.17833200 0.01699100 -0.67932800 +H -1.70242600 -1.51482800 0.04353200 +H 0.31535300 -0.34870900 -0.90220200 +H -0.11565800 1.10736700 -0.02765300 +H 0.28775100 -0.02743100 2.13072900 +H -0.21726400 -2.36533300 1.42903600 +H 1.27222900 -2.39672500 0.48947500 +H 0.97609100 -2.13296400 3.52504100 +H 1.70882500 -3.46092500 2.65722800 +H 5.25431900 -0.45293100 2.60005200 +H 5.82042000 1.56659400 1.29416100 +H 4.07327600 2.65605500 -0.10829700 +H 1.79921700 1.75541500 -0.16644700 +""", +) + +entry( + index = 341, + label = "C12H16_1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 C u0 p0 c0 {4,S} {8,S} {20,S} {21,S} +6 C u0 p0 c0 {3,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {1,S} {8,B} {10,B} +8 C u0 p0 c0 {5,S} {7,B} {9,B} +9 C u0 p0 c0 {8,B} {11,B} {25,S} +10 C u0 p0 c0 {7,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,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 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.37324,0.111286,-4.73398e-05,-9.4051e-09,9.25817e-12,-6379.35,45.6791], Tmin=(200,'K'), Tmax=(1052.85,'K')), + NASAPolynomial(coeffs=[11.2467,0.0785453,-3.85952e-05,9.0572e-09,-8.24444e-13,-11142.9,-37.4849], Tmin=(1052.85,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-57.3959,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (673.472,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 3, 'C-H': 16} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.86 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 27.12 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.73829500 -0.44975100 1.34243500 +C -0.03784200 -0.10817300 0.06554600 +C 0.74311100 -0.37331900 -1.24374100 +C 1.11618500 -1.86542100 -1.35983700 +C 1.50428600 -2.27182200 -2.78077900 +C 0.31667300 -2.04752500 -3.71717300 +C -0.21156600 -0.62981900 -3.62363200 +C -0.89408300 -0.08094200 -4.71656600 +C -1.36175000 1.22615700 -4.70111300 +C -1.13009400 2.01774000 -3.57814900 +C -0.45609900 1.48216200 -2.48790300 +C -0.00295300 0.15431200 -2.47488400 +H 0.96411200 -1.51610400 1.41724100 +H 1.68706600 0.09535000 1.38450400 +H 0.16066200 -0.17564700 2.22937800 +H -0.97267200 -0.68063300 0.03394100 +H -0.33076800 0.94360000 0.11084500 +H 1.68159100 0.19760400 -1.18066000 +H 1.92714300 -2.09311000 -0.66314800 +H 0.25712400 -2.47404800 -1.04649400 +H 2.36035100 -1.67645800 -3.12071900 +H 1.81596700 -3.32058600 -2.80559600 +H 0.59141400 -2.26296800 -4.75432000 +H -0.48095900 -2.75722600 -3.45831600 +H -1.04758100 -0.69590100 -5.59842600 +H -1.88615400 1.62918900 -5.56041500 +H -1.46759000 3.04804000 -3.55365900 +H -0.26976900 2.11630800 -1.62819100 +""", +) + +entry( + index = 342, + label = "C12H16_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {8,S} {20,S} {21,S} +6 C u0 p0 c0 {4,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {1,S} {8,B} {10,B} +8 C u0 p0 c0 {5,S} {7,B} {9,B} +9 C u0 p0 c0 {8,B} {11,B} {25,S} +10 C u0 p0 c0 {7,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.2715,0.118799,-7.07607e-05,1.47867e-08,8.91996e-13,-5694.88,45.7665], Tmin=(200,'K'), Tmax=(1133.6,'K')), + NASAPolynomial(coeffs=[13.166,0.0750475,-3.63935e-05,8.41023e-09,-7.52814e-13,-10790.6,-45.5846], Tmin=(1133.6,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-51.4689,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (669.315,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 3, 'C-H': 16} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.88 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 27.90 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 28.19 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.27041100 1.59540100 -2.48116000 +C -0.18789400 0.06694900 -2.43455000 +C 0.63913000 -0.45246900 -1.25185800 +C 0.69741200 -1.98260800 -1.15194500 +C 1.40220800 -2.68204700 -2.34610000 +C 1.98543700 -3.99460200 -1.77439900 +C 2.19967100 -3.66477200 -0.31383000 +C 2.96656100 -4.33764600 0.63182500 +C 3.00276800 -3.86174700 1.94353300 +C 2.27326100 -2.72804300 2.30120400 +C 1.50130800 -2.05536500 1.35201400 +C 1.46934400 -2.52494000 0.04188600 +H -0.73114900 1.99477100 -1.57218200 +H 0.72452300 2.04274200 -2.57006400 +H -0.86503800 1.93766300 -3.33254600 +H -1.20011900 -0.35210400 -2.37637100 +H 0.24004000 -0.30074100 -3.37369100 +H 1.66308100 -0.06261700 -1.31838700 +H 0.21713500 -0.04618600 -0.32468800 +H -0.33640000 -2.35554300 -1.08545600 +H 0.73620900 -2.84919000 -3.19485300 +H 2.22230500 -2.04236800 -2.69171300 +H 1.26587400 -4.81748200 -1.87402200 +H 2.90018700 -4.30987700 -2.28347000 +H 3.53583300 -5.21956600 0.35558100 +H 3.60337300 -4.37346700 2.68754000 +H 2.30923600 -2.36418400 3.32222200 +H 0.93893700 -1.17355400 1.64056900 +""", +) + +entry( + index = 343, + label = "C12H16_3", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +5 C u0 p0 c0 {3,S} {12,S} {21,S} {22,S} +6 C u0 p0 c0 {4,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {23,S} +8 C u0 p0 c0 {6,B} {11,B} {27,S} +9 C u0 p0 c0 {7,B} {10,B} {24,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 C u2 p0 c0 {5,S} {28,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.30904,0.0860002,-1.31927e-05,-3.20634e-08,1.51185e-11,42159.1,21.2584], Tmin=(200,'K'), Tmax=(1041.1,'K')), + NASAPolynomial(coeffs=[13.2409,0.0753613,-3.75152e-05,8.90196e-09,-8.15597e-13,38599.6,-34.2197], Tmin=(1041.1,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (350.241,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (661.001,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 3, 'C-H': 16} +1D rotors: +* Invalidated! pivots: [1, 3], dihedral: [2, 1, 3, 4], invalidation reason: scan job crashed +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 17.68 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 23.28 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 23.44 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 21.61 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 2, max scan energy: 5.81 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.05410800 0.92460200 -0.04989200 +H -0.36641500 -0.04075000 0.20055400 +C 1.40048300 1.50952900 -0.03120400 +C 1.40478900 3.05334800 -0.01750200 +C 2.81731300 3.64648400 -0.01891300 +C 2.82933300 5.17876400 -0.00720400 +C 4.25106400 5.77303100 -0.00799200 +C 4.26307700 7.28554100 0.00291100 +C 4.24695200 8.01257000 -1.19235000 +C 4.22045800 9.40523700 -1.18530300 +C 4.21040400 10.09851400 0.02316100 +C 4.22904900 9.38804400 1.22148400 +C 4.25556700 7.99540100 1.20852100 +H 1.94743600 1.14446600 0.85490300 +H 1.98243600 1.16520000 -0.90375200 +H 0.84964600 3.41681200 -0.88900800 +H 0.85629700 3.40134200 0.86438800 +H 3.36969400 3.27293900 0.85315100 +H 3.36197300 3.28623500 -0.90125300 +H 2.28247900 5.55803600 -0.87838300 +H 2.28908900 5.54487500 0.87368300 +H 4.79566900 5.39678100 0.86510800 +H 4.78936800 5.40958800 -0.89037000 +H 4.26066100 7.48089600 -2.13898100 +H 4.21227800 9.94917200 -2.12361500 +H 4.19300000 11.18254700 0.03097900 +H 4.22761400 9.91855500 2.16748800 +H 4.27610000 7.45033200 2.14737800 +""", +) + +entry( + index = 344, + label = "C12H16_4", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {7,B} {8,B} +6 C u0 p0 c0 {4,S} {12,D} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {5,B} {11,B} {26,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {9,B} {11,B} {24,S} +11 C u0 p0 c0 {8,B} {10,B} {25,S} +12 C u0 p0 c0 {6,D} {27,S} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.66515,0.0839191,-7.02615e-06,-3.79451e-08,1.708e-11,4301.87,22.0016], Tmin=(200,'K'), Tmax=(1030.51,'K')), + NASAPolynomial(coeffs=[11.788,0.0769663,-3.83291e-05,9.1035e-09,-8.34978e-13,910.548,-29.6169], Tmin=(1030.51,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (35.0909,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (661.001,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 4, 'C-H': 16} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 9.85 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 21.31 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 23.70 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 22.10 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 2, max scan energy: 5.88 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 5.59056600 0.63883200 -0.15711000 +H 5.43160300 1.53007900 -0.75734600 +C 4.62955100 -0.26363700 0.01657200 +C 3.24205200 -0.17846100 -0.55415200 +C 2.14762600 -0.13557900 0.52777100 +C 0.72974100 -0.09231700 -0.05124600 +C -0.36521800 -0.05016300 1.03186300 +C -1.76503100 -0.00485200 0.46039200 +C -2.45352200 -1.18374700 0.15361400 +C -3.72822600 -1.14563300 -0.40644900 +C -4.34049400 0.07805800 -0.66932100 +C -3.66827000 1.26021300 -0.36689400 +C -2.39334300 1.21617300 0.19278600 +H 4.83650100 -1.14108800 0.62873100 +H 6.57161800 0.52039100 0.28925100 +H 3.06243400 -1.05054100 -1.19747000 +H 3.16223900 0.70569800 -1.19614100 +H 2.24870000 -1.01304100 1.17906900 +H 2.31287300 0.73975700 1.16681600 +H 0.56608800 -0.96700000 -0.69184500 +H 0.62340000 0.78454400 -0.70082700 +H -0.20241500 0.82512400 1.67014600 +H -0.26293400 -0.92935700 1.67777700 +H -1.98725700 -2.14212500 0.36134100 +H -4.24568000 -2.07153600 -0.63296300 +H -5.33437400 0.10993300 -1.10137600 +H -4.13871800 2.21781200 -0.56188800 +H -1.87961000 2.14246300 0.43149800 +""", +) + +entry( + index = 345, + label = "C12H17_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {12,S} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u1 p0 c0 {10,S} {11,S} {27,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 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.50827,0.108269,-2.7697e-05,-3.07437e-08,1.64852e-11,7601.92,46.9789], Tmin=(200,'K'), Tmax=(1041.19,'K')), + NASAPolynomial(coeffs=[11.0354,0.0831141,-4.12455e-05,9.81069e-09,-9.06821e-13,2491.85,-37.6338], Tmin=(1041.19,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (58.6573,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (702.573,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 2, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.48 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.00807700 1.58060300 -0.14313600 +C 0.06130600 0.05318600 -0.04379300 +C 0.63200400 -0.56226800 -1.33391000 +C 0.66156600 -2.09431600 -1.30025500 +C 1.41772000 -2.60718200 -0.07015800 +C 0.85021100 -2.00969100 1.22210400 +C 0.82828300 -0.43710500 1.24832300 +C 2.24087700 0.09511200 1.29378500 +C 2.74343900 0.79778600 2.34998600 +C 1.95229800 1.10502800 3.48202100 +H 2.37197600 1.66206400 4.31050900 +C 0.60059500 0.68401400 3.51042700 +C 0.05778100 -0.01794800 2.47645700 +H 0.98782800 2.01236100 -0.27797100 +H -0.62284400 1.88112400 -0.99695300 +H -0.44072900 2.02141200 0.75784100 +H -0.96501700 -0.32497300 0.06842800 +H 0.02846300 -0.21852300 -2.18138200 +H 1.64366000 -0.17585000 -1.50990400 +H -0.36835300 -2.47352500 -1.27322400 +H 1.11293500 -2.48518100 -2.21798600 +H 1.36089800 -3.69954600 -0.01726600 +H 2.48185800 -2.36111600 -0.16117700 +H -0.18282300 -2.35701000 1.35235800 +H 1.41261400 -2.36237900 2.09086500 +H 2.88537300 -0.11316900 0.44735000 +H 3.77584400 1.13290600 2.32173400 +H -0.01324700 0.92956100 4.37156400 +H -0.98263100 -0.32928700 2.52026300 +""", +) + +entry( + index = 346, + label = "C12H17_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {4,S} {18,S} {19,S} +7 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {12,S} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u1 p0 c0 {10,S} {11,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.99616,0.119114,-5.44952e-05,-6.89358e-09,9.11168e-12,9682.09,49.7831], Tmin=(200,'K'), Tmax=(1053.22,'K')), + NASAPolynomial(coeffs=[12.9687,0.0795649,-3.90131e-05,9.16045e-09,-8.35911e-13,4307.28,-45.3697], Tmin=(1053.22,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (75.813,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (698.416,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 2, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.04 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 30.06 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.34311600 1.74171400 0.31813800 +C -0.28496700 0.21736200 0.46837000 +C -1.51406500 -0.50088800 -0.09279900 +C -1.71289600 -0.38107400 -1.62050400 +C -2.54173700 -1.62256500 -2.04958300 +C -2.74564700 -2.45696100 -0.76642300 +C -1.57401800 -2.05460300 0.19470600 +C -0.30241400 -2.74919600 -0.21882700 +C 0.42287000 -3.54006000 0.62346300 +C 0.02452600 -3.75266500 1.96480100 +H 0.61432900 -4.38296200 2.61877000 +C -1.15605700 -3.13239000 2.43978700 +C -1.91237700 -2.33807500 1.62941000 +H 0.53732500 2.21355500 0.76307700 +H -0.38294300 2.04499700 -0.73199000 +H -1.22644800 2.15511400 0.81584600 +H 0.61400000 -0.16702300 -0.02657200 +H -0.18150700 -0.03825800 1.52857300 +H -2.40334700 -0.08231600 0.39925300 +H -2.20808700 0.55566200 -1.88522900 +H -0.74118400 -0.37167600 -2.12498600 +H -3.49993400 -1.34432200 -2.49420900 +H -2.00555800 -2.20104600 -2.80603600 +H -3.68981000 -2.18671500 -0.28171600 +H -2.76878200 -3.53346700 -0.94617100 +H 0.03059700 -2.61479500 -1.24297300 +H 1.32519400 -4.02090900 0.25827000 +H -1.46405400 -3.29589200 3.46784300 +H -2.81729100 -1.87524500 2.01430000 +""", +) + +entry( + index = 347, + label = "C12H17_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {3,S} {6,S} {19,S} {20,S} +6 C u0 p0 c0 {5,S} {8,S} {21,S} {22,S} +7 C u0 p0 c0 {4,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {2,S} {6,S} {10,D} +9 C u1 p0 c0 {2,S} {11,S} {26,S} +10 C u0 p0 c0 {8,D} {12,S} {27,S} +11 C u0 p0 c0 {9,S} {12,D} {29,S} +12 C u0 p0 c0 {10,S} {11,D} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.61982,0.111638,-3.6747e-05,-2.22314e-08,1.37389e-11,7159.17,47.538], Tmin=(200,'K'), Tmax=(1044.49,'K')), + NASAPolynomial(coeffs=[11.161,0.0829931,-4.12635e-05,9.79022e-09,-8.99916e-13,2128.51,-37.5832], Tmin=(1044.49,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (54.9676,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (698.416,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 2, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 3], rotor symmetry: 3, max scan energy: 10.88 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 29.68 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.03984400 1.65791900 0.12250900 +C 0.02790500 0.12600200 0.08120400 +C -1.37702500 -0.49388400 -0.04055700 +C -2.11440900 -0.11935300 -1.34183800 +C -1.48145700 -0.75109300 -2.58984700 +C -1.38250700 -2.28433400 -2.45098500 +C -0.74558900 -2.69014600 -1.15148800 +C 0.29833600 -3.56847000 -1.06613400 +C 0.85273200 -3.95960000 0.17582000 +C 0.31893400 -3.43374800 1.37773100 +C -0.71152800 -2.54185500 1.36084500 +H -1.11286400 -2.15122900 2.29156400 +C -1.34495100 -2.06403400 0.08657500 +H 1.05158100 2.03231800 0.30127700 +H -0.30940000 2.10155100 -0.81378600 +H -0.59894600 2.03780300 0.92674200 +H 0.66538000 -0.22586300 -0.73654900 +H 0.48843000 -0.25720700 0.99694100 +H -1.97264100 -0.12255800 0.80432300 +H -3.15458700 -0.45991200 -1.26127200 +H -2.15946300 0.96789400 -1.45266600 +H -2.07144000 -0.49734900 -3.47648600 +H -0.48040700 -0.33867500 -2.75372200 +H -2.40334500 -2.69578300 -2.48864600 +H -0.83844100 -2.71603300 -3.29611500 +H 0.70870500 -3.98867500 -1.98067400 +H 1.67684000 -4.66172400 0.20612700 +H 0.74025600 -3.75013200 2.32689200 +H -2.41585400 -2.34671000 0.11250500 +""", +) + +entry( + index = 348, + label = "C12H17_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {8,S} {21,S} {22,S} +7 C u0 p0 c0 {5,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {2,S} {6,S} {10,D} +9 C u1 p0 c0 {2,S} {11,S} {26,S} +10 C u0 p0 c0 {8,D} {12,S} {27,S} +11 C u0 p0 c0 {9,S} {12,D} {29,S} +12 C u0 p0 c0 {10,S} {11,D} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.7604,0.12372,-7.27903e-05,1.38512e-08,1.5999e-12,10235.3,49.3948], Tmin=(200,'K'), Tmax=(1116.34,'K')), + NASAPolynomial(coeffs=[13.3917,0.0782646,-3.80296e-05,8.80891e-09,-7.90547e-13,4962.12,-45.6426], Tmin=(1116.34,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (80.7014,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (694.258,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 2, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [14, 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: 26.92 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 28.41 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.06984000 1.61399500 0.27316600 +C 0.06581600 0.09828900 0.05067400 +C -1.33892200 -0.51195900 0.13432300 +C -1.38199600 -2.03029600 -0.10361500 +C -0.82838600 -2.85942100 1.08476500 +C -2.01922500 -3.04453700 2.06911100 +C -3.24330800 -2.72413900 1.24539600 +C -4.50963800 -2.44860800 1.66894000 +C -5.48283900 -1.95760800 0.76295500 +C -5.11558200 -1.64786100 -0.57232700 +C -3.85848300 -1.88927600 -1.04604500 +H -3.60032100 -1.64606800 -2.07202900 +C -2.83949000 -2.58725400 -0.19966700 +H 1.07993200 2.02663200 0.20137600 +H -0.55167500 2.12390800 -0.46948600 +H -0.32415600 1.86868500 1.26202000 +H 0.49625500 -0.12690200 -0.93285500 +H 0.72702000 -0.37428700 0.78576300 +H -1.78292200 -0.27746300 1.10993100 +H -1.97980200 -0.02070000 -0.60719900 +H -0.82935000 -2.25483500 -1.02280500 +H -0.49489100 -3.83498100 0.71881900 +H 0.03385200 -2.38975300 1.56169900 +H -2.04578900 -4.06248200 2.47470600 +H -1.94434200 -2.37323300 2.93091100 +H -4.76919800 -2.55628300 2.71872900 +H -6.48946800 -1.75361900 1.10693500 +H -5.85481200 -1.19367700 -1.22493200 +H -2.71562000 -3.61266600 -0.61056000 +""", +) + +entry( + index = 349, + label = "C12H17_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {3,S} {8,B} {9,B} +7 C u1 p0 c0 {4,S} {5,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93315,0.0753572,1.77675e-05,-6.18728e-08,2.5077e-11,12128.8,21.1941], Tmin=(200,'K'), Tmax=(1003.22,'K')), + NASAPolynomial(coeffs=[10.4932,0.0819755,-4.11321e-05,9.83207e-09,-9.067e-13,9163.29,-18.6955], Tmin=(1003.22,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (100.67,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (681.787,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 3, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 4], rotor symmetry: 1, max scan energy: 1.76 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 1, max scan energy: 7.99 kJ/mol +pivots: [4, 5], dihedral: [2, 4, 5, 6], rotor symmetry: 1, max scan energy: 21.45 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 23.70 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 22.06 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 2, max scan energy: 5.83 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.17556300 1.59750500 -0.09831000 +C 0.18460300 0.15339600 -0.01936900 +H 0.16593600 -0.44078800 -0.92846600 +C 0.85439700 -0.41832300 1.18582000 +C 0.86530000 -1.95317900 1.22692900 +C 1.57006900 -2.52508200 2.46077500 +C 1.57618600 -4.06556100 2.49454600 +C 2.27133900 -4.63129200 3.71284400 +C 3.64535200 -4.89501200 3.69881200 +C 4.29459900 -5.38257600 4.83072500 +C 3.57753000 -5.61666000 6.00208300 +C 2.20823600 -5.36085400 6.03050700 +C 1.56419000 -4.87348100 4.89559300 +H 0.71247800 2.24003000 -0.22639600 +H -0.84180000 1.80714800 -0.93898300 +H -0.66812900 1.94162000 0.81959300 +H 1.89799000 -0.05661000 1.24679400 +H 0.37212200 -0.02903600 2.09471100 +H -0.16802100 -2.31868100 1.19179100 +H 1.35430600 -2.33146900 0.32031500 +H 2.60438000 -2.16277600 2.49694600 +H 1.08498900 -2.15031800 3.36994100 +H 0.54237700 -4.42682700 2.46269800 +H 2.06452700 -4.44037100 1.58822000 +H 4.21143800 -4.72189700 2.78853500 +H 5.35972700 -5.58436500 4.79645900 +H 4.08024200 -5.99949400 6.88312200 +H 1.63982400 -5.54557900 6.93558000 +H 0.49558800 -4.68319000 4.92497300 +""", +) + +entry( + index = 350, + label = "C12H17_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 C u1 p0 c0 {3,S} {4,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.51246,0.0878801,-6.53645e-06,-4.1134e-08,1.85178e-11,12505.1,31.5975], Tmin=(200,'K'), Tmax=(1024.14,'K')), + NASAPolynomial(coeffs=[11.0544,0.0807654,-4.02802e-05,9.58065e-09,-8.79895e-13,8969.32,-22.3846], Tmin=(1024.14,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (102.646,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (681.787,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 9, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.78 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 7.88 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 1, max scan energy: 7.98 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 1, max scan energy: 21.19 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 21.51 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 2, max scan energy: 5.84 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.13194800 1.60760800 0.00611900 +C -0.02770500 0.08407100 -0.06165100 +C 0.38491000 -0.62302700 1.18665300 +H 0.33291200 -0.08047100 2.12788900 +C 0.55651100 -2.10491900 1.23376000 +C 1.33871700 -2.60252700 2.45786600 +C 1.49404900 -4.13423100 2.49549900 +C 2.26222900 -4.62338800 3.70300400 +C 3.65573500 -4.74373500 3.66776800 +C 4.36896700 -5.15977200 4.78958000 +C 3.69778700 -5.46485200 5.97179200 +C 2.31005100 -5.35158500 6.02136900 +C 1.60184600 -4.93514300 4.89644900 +H 1.17537400 1.88414600 0.18038300 +H -0.19337600 2.08319400 -0.92279500 +H -0.46410400 2.02749700 0.82187000 +H -1.08127700 -0.15289000 -0.29780900 +H 0.54305500 -0.31194100 -0.91350500 +H -0.43172800 -2.60227300 1.22228300 +H 1.05267700 -2.44809200 0.31428100 +H 2.33033700 -2.13742100 2.46965500 +H 0.83416800 -2.27063500 3.37254400 +H 0.50009200 -4.59531500 2.48400100 +H 2.00061400 -4.46476600 1.58190100 +H 4.18673800 -4.51352200 2.74910300 +H 5.44863000 -5.25007000 4.73916900 +H 4.25071100 -5.79216500 6.84509400 +H 1.77765900 -5.59240200 6.93512500 +H 0.51989300 -4.85589100 4.94231300 +""", +) + +entry( + index = 351, + label = "C12H17_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {3,S} {8,B} {9,B} +7 C u1 p0 c0 {2,S} {4,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.46223,0.0887496,-8.79294e-06,-3.89246e-08,1.77622e-11,12471.8,31.0267], Tmin=(200,'K'), Tmax=(1027.52,'K')), + NASAPolynomial(coeffs=[11.2241,0.0804663,-4.00841e-05,9.52469e-09,-8.74049e-13,8896.87,-23.9678], Tmin=(1027.52,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (102.364,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (681.787,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 3, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.77 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 21.64 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 6], rotor symmetry: 1, max scan energy: 8.03 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 8.32 kJ/mol +pivots: [6, 7], dihedral: [4, 6, 7, 8], rotor symmetry: 1, max scan energy: 21.20 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 2, max scan energy: 5.98 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.29852400 1.53971700 -0.08391900 +C -0.03452800 0.03344500 -0.01914000 +C 0.85237400 -0.37486900 1.16586000 +C 1.13298800 -1.83868900 1.24396800 +H 1.09426000 -2.42199800 0.32679200 +C 1.75702300 -2.45527300 2.45074900 +C 1.64360800 -3.99445900 2.49050700 +C 2.29323000 -4.60604600 3.71104200 +C 3.65179200 -4.94118500 3.71061200 +C 4.26052900 -5.47175300 4.84558200 +C 3.51753500 -5.67811500 6.00607500 +C 2.16331600 -5.35137100 6.02070000 +C 1.55966900 -4.82102100 4.88272800 +H 0.63596400 2.10186800 -0.17776800 +H -0.92858200 1.79786300 -0.93932600 +H -0.80592500 1.89187900 0.81971800 +H -0.98577500 -0.50643400 0.04529100 +H 0.44161700 -0.29584200 -0.95021100 +H 1.80170500 0.18968100 1.10509800 +H 0.38935600 -0.03696200 2.10497500 +H 2.82646500 -2.18468800 2.51272000 +H 1.31001800 -2.03440400 3.36190600 +H 0.58511200 -4.27102500 2.45779100 +H 2.10303200 -4.40517800 1.58490400 +H 4.23710300 -4.79055600 2.80854200 +H 5.31393900 -5.72894500 4.82224800 +H 3.98865400 -6.09437300 6.88942400 +H 1.57492000 -5.51387400 6.91720300 +H 0.50233600 -4.57487400 4.90072000 +""", +) + +entry( + index = 352, + label = "C12H17_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {7,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {4,S} {8,B} {9,B} +7 C u1 p0 c0 {3,S} {4,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.0698,0.083584,2.84693e-06,-4.96185e-08,2.12959e-11,12659.3,28.3371], Tmin=(200,'K'), Tmax=(1013.68,'K')), + NASAPolynomial(coeffs=[10.5379,0.0816378,-4.084e-05,9.73883e-09,-8.96351e-13,9325.7,-20.6063], Tmin=(1013.68,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (104.159,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (681.787,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 3, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.87 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.53 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 21.41 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 7], rotor symmetry: 1, max scan energy: 8.36 kJ/mol +pivots: [5, 7], dihedral: [4, 5, 7, 8], rotor symmetry: 1, max scan energy: 7.10 kJ/mol +pivots: [7, 8], dihedral: [5, 7, 8, 9], rotor symmetry: 6, max scan energy: 6.58 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.22734800 1.61001200 -0.07695400 +C 0.05975600 0.08862600 -0.03303200 +C 0.70060900 -0.55442600 1.20133600 +C 0.53692300 -2.07983900 1.25467600 +C 1.13972900 -2.71445800 2.46346500 +H 1.24313100 -2.12661800 3.37061500 +C 1.31330100 -4.19922400 2.55702900 +C 2.15269800 -4.64413100 3.73672400 +C 3.54321200 -4.48718300 3.71691800 +C 4.32159800 -4.87314700 4.80453200 +C 3.72032400 -5.42231000 5.93634400 +C 2.33763700 -5.58166000 5.96958000 +C 1.56256900 -5.19517000 4.87686600 +H 1.28510100 1.89110400 -0.08797700 +H -0.23887800 2.03803300 -0.96857200 +H -0.23037500 2.08389700 0.79704100 +H -1.00771700 -0.16221700 -0.05768700 +H 0.49606000 -0.35248900 -0.93753900 +H 1.76875600 -0.30750200 1.22843200 +H 0.26297700 -0.11570700 2.10691000 +H -0.54123200 -2.32160700 1.20077400 +H 0.96765200 -2.52935500 0.34749500 +H 0.32808900 -4.69365300 2.61313100 +H 1.76099600 -4.57196200 1.62415800 +H 4.01702900 -4.05851600 2.83950900 +H 5.39835500 -4.74792500 4.76870700 +H 4.32564400 -5.72491000 6.78346400 +H 1.86045800 -6.00945700 6.84454900 +H 0.48536100 -5.32560900 4.90860600 +""", +) + +entry( + index = 353, + label = "C12H17_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {7,S} {19,S} {20,S} +5 C u0 p0 c0 {3,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {7,S} {8,B} {9,B} +7 C u1 p0 c0 {4,S} {6,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.53221,0.0917496,-1.36302e-05,-3.54279e-08,1.67745e-11,7239.69,26.4763], Tmin=(200,'K'), Tmax=(1031.84,'K')), + NASAPolynomial(coeffs=[12.1726,0.0802019,-4.00191e-05,9.51737e-09,-8.73737e-13,3462.75,-32.8525], Tmin=(1031.84,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (58.9064,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (685.944,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 3, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.86 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.39 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.60 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 21.16 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 8], rotor symmetry: 1, max scan energy: 18.92 kJ/mol +* Invalidated! pivots: [6, 8], dihedral: [5, 6, 8, 9], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.13357600 1.59942800 0.00689900 +C 0.07672900 0.06925000 0.00213900 +C -1.35321200 -0.48340500 0.01192600 +C -1.42028200 -2.01333400 0.00665600 +C -2.85387400 -2.56014500 0.01600200 +C -2.92311800 -4.05577500 0.00976600 +H -1.98337500 -4.60122600 -0.00074300 +C -4.11394800 -4.81686000 0.01588200 +C -5.40708200 -4.22126900 0.02959500 +C -6.55279200 -4.99985900 0.03493200 +C -6.46800900 -6.39535800 0.02691000 +C -5.20853200 -7.00675600 0.01340900 +C -4.05787700 -6.24005700 0.00801500 +H 1.16531500 1.96122700 -0.00034300 +H -0.37083400 2.01633700 -0.87041600 +H -0.35634500 2.01036400 0.89516700 +H 0.60475300 -0.31315400 -0.87977000 +H 0.61915200 -0.31916000 0.87261400 +H -1.88186300 -0.10047800 0.89465000 +H -1.89632600 -0.09390100 -0.85907300 +H -0.89540400 -2.39807100 -0.87645800 +H -0.88136100 -2.40482600 0.87827300 +H -3.38484600 -2.16304600 0.89487400 +H -3.39913100 -2.15530100 -0.85051400 +H -5.49694400 -3.14147800 0.03589700 +H -7.52561300 -4.51995500 0.04542000 +H -7.36872300 -6.99807100 0.03111500 +H -5.13383700 -8.08882700 0.00713200 +H -3.08559600 -6.72199600 -0.00257700 +""", +) + +entry( + index = 354, + label = "C12H17_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {3,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {12,S} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u1 p0 c0 {10,S} {11,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.23877,0.127776,-7.84733e-05,1.6143e-08,1.55126e-12,18283.8,51.9233], Tmin=(200,'K'), Tmax=(1093.73,'K')), + NASAPolynomial(coeffs=[14.6781,0.0761787,-3.68444e-05,8.52698e-09,-7.67022e-13,12656.5,-51.7568], Tmin=(1093.73,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (147.333,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (694.258,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 2, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.89 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 24.67 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 27.38 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.09921300 1.58911500 -0.13959100 +C 0.06583100 0.06665600 -0.11060800 +C 0.64401300 -0.45165000 1.21344900 +C 0.80426900 -1.96471800 1.24210400 +C 1.88760300 -2.66496800 0.38609000 +C 2.08737300 -3.68439800 1.52880900 +C 1.40025100 -2.68315200 2.55186400 +C 2.41366200 -1.85315600 3.27266800 +C 2.36510000 -1.62710300 4.61816400 +C 1.34183100 -2.18237500 5.42185900 +H 1.31602300 -1.98960900 6.48724200 +C 0.36264500 -3.00477100 4.81847700 +C 0.38267600 -3.25853200 3.47646500 +H 0.86184000 2.09398900 -0.00079500 +H -0.51741400 1.92757300 -1.09159800 +H -0.76809300 1.92881800 0.65725900 +H -0.90595900 -0.40914800 -0.29016300 +H 0.71422000 -0.24499700 -0.93793800 +H 1.61219900 0.02836800 1.39816200 +H -0.00963200 -0.14725600 2.04056900 +H -0.16641600 -2.43443600 1.04536500 +H 1.58753200 -3.05416200 -0.58855000 +H 2.76635700 -2.02885200 0.24552200 +H 1.47081400 -4.57688000 1.39875800 +H 3.10482400 -3.99076500 1.77798900 +H 3.22321900 -1.42739800 2.68801900 +H 3.13170300 -1.01616500 5.08450800 +H -0.41404500 -3.44547700 5.43567900 +H -0.37563500 -3.89886200 3.03440200 +""", +) + +entry( + index = 355, + label = "C12H17_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {12,S} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u1 p0 c0 {10,S} {11,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.3949,0.112644,-5.64174e-05,1.75577e-09,5.01019e-12,17868.2,36.0254], Tmin=(200,'K'), Tmax=(1100.56,'K')), + NASAPolynomial(coeffs=[14.8521,0.0760875,-3.72491e-05,8.71498e-09,-7.89063e-13,12929.9,-50.1025], Tmin=(1100.56,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (146.003,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (690.101,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 2, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.84 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.50 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.20 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 26.93 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.01139600 1.62448300 -0.30462200 +C 0.00061200 0.13968200 0.06978100 +C -1.38921800 -0.49894000 -0.03147100 +C -1.40424800 -1.98672400 0.35118100 +C -2.78684800 -2.59513100 0.24745800 +C -3.29792000 -3.20288300 -1.00996100 +C -3.02327500 -4.14009500 0.19509600 +C -1.87588600 -5.06064400 0.12661200 +C -1.90301600 -6.28189000 0.74379300 +C -3.03344600 -6.71860400 1.46941000 +H -3.03387300 -7.68735300 1.95302800 +C -4.16701700 -5.87822400 1.54824400 +C -4.18369900 -4.65185300 0.94410000 +H 1.01531400 2.04994700 -0.22329500 +H -0.33096800 1.77564200 -1.33320000 +H -0.64804500 2.20208200 0.35069200 +H 0.69625800 -0.40565900 -0.57954900 +H 0.37998300 0.01761200 1.09146800 +H -2.08621800 0.04870500 0.61560300 +H -1.76933100 -0.38492700 -1.05428800 +H -0.70341700 -2.52704900 -0.29309700 +H -1.03208300 -2.10347000 1.37630900 +H -3.53168300 -2.09164000 0.85907500 +H -4.33571500 -3.06522700 -1.29184900 +H -2.61221300 -3.30044300 -1.84536100 +H -1.00029500 -4.75881700 -0.43583500 +H -1.03722400 -6.93201000 0.66846100 +H -5.04143200 -6.21337300 2.09666200 +H -5.06289500 -4.01859600 1.01073800 +""", +) + +entry( + index = 356, + label = "C12H18_1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {3,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {10,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {7,S} {12,D} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u0 p0 c0 {10,D} {11,S} {30,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.98658,0.125869,-7.08615e-05,1.06573e-08,2.78462e-12,7655.26,50.1923], Tmin=(200,'K'), Tmax=(1101.94,'K')), + NASAPolynomial(coeffs=[12.9352,0.0819085,-3.97353e-05,9.19847e-09,-8.2573e-13,2424.79,-43.8209], Tmin=(1101.94,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (59.1167,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (719.202,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 2, 'C-H': 18} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.89 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 25.23 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 32.22 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.02849100 1.59557200 -0.27236300 +C 0.10473900 0.07218600 -0.18704700 +C 0.63524600 -0.41199000 1.16930800 +C 0.76899900 -1.92747100 1.24999500 +C 1.85958000 -2.64978300 0.41448100 +C 2.05831700 -3.64045200 1.58698000 +C 1.34555800 -2.63888900 2.55035400 +C 2.31968600 -1.76356200 3.29866300 +C 1.98434100 -1.15530700 4.44565800 +C 0.66118200 -1.34684400 5.04216200 +C -0.14275100 -2.32238600 4.60041900 +C 0.32351900 -3.26052300 3.51513200 +H 0.93849900 2.08590200 -0.12253600 +H -0.41242200 1.91002200 -1.24688000 +H -0.71227400 1.97568400 0.49307600 +H -0.87118200 -0.39052700 -0.37904800 +H 0.76931400 -0.27945900 -0.98511100 +H 1.60683200 0.05618600 1.36501400 +H -0.03390200 -0.06604100 1.96643000 +H -0.20545700 -2.38549000 1.03976400 +H 1.56714900 -3.06593900 -0.55141800 +H 2.73617700 -2.01295400 0.26305800 +H 1.46583000 -4.55030500 1.45820700 +H 3.08028300 -3.92587300 1.84697300 +H 3.29554200 -1.58845600 2.85445400 +H 2.68880500 -0.49676300 4.94373500 +H 0.35563100 -0.69891600 5.85707200 +H -1.11250800 -2.49489500 5.05646800 +H -0.52640400 -3.64941700 2.94452900 +H 0.78496300 -4.13820800 3.99855400 +""", +) + +entry( + index = 357, + label = "C12H18_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {10,S} {22,S} {23,S} +8 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {7,S} {12,D} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u0 p0 c0 {10,D} {11,S} {30,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 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.42229,0.106567,-1.86618e-05,-3.88762e-08,1.88972e-11,-2995.95,45.8643], Tmin=(200,'K'), Tmax=(1037.05,'K')), + NASAPolynomial(coeffs=[9.47727,0.0885108,-4.39735e-05,1.04561e-08,-9.65109e-13,-7790.82,-30.917], Tmin=(1037.05,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-29.4287,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (727.516,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 2, 'C-H': 18} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.55 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.16978700 1.53247500 -0.32221100 +C 0.01846300 0.02179000 -0.13630100 +C 0.54740900 -0.62235000 -1.43266100 +C 0.62065800 -2.15027700 -1.34023000 +C 1.45242600 -2.59169200 -0.13147900 +C 0.95656000 -1.93337700 1.16185900 +C 0.87931300 -0.37940700 1.11801700 +C 2.27897300 0.20504400 1.02432600 +C 2.67633200 1.28055600 1.71767200 +C 1.77815700 1.97604400 2.63925600 +C 0.59607700 1.43922500 2.95783500 +C 0.18483800 0.08752800 2.43375900 +H 0.78816100 2.03541100 -0.47757700 +H -0.79565600 1.72558200 -1.19894700 +H -0.65185700 1.99814500 0.53919500 +H -0.97412500 -0.41439500 0.05274400 +H -0.10509000 -0.32963800 -2.26248000 +H 1.53833600 -0.21474900 -1.66798600 +H -0.39665200 -2.55193600 -1.24436500 +H 1.03496900 -2.56949100 -2.26305400 +H 1.41607300 -3.68056400 -0.02094600 +H 2.50586700 -2.34094300 -0.30201900 +H -0.04971100 -2.31178800 1.38641900 +H 1.59331300 -2.22937900 2.00208500 +H 2.97451100 -0.26424200 0.33707600 +H 3.68462200 1.66322700 1.59231300 +H 2.09105400 2.92584100 3.05991400 +H -0.07187000 1.93839500 3.65346400 +H -0.90194000 0.04839600 2.29732100 +H 0.40118800 -0.64593100 3.22567900 +""", +) + +entry( + index = 358, + label = "C12H18_3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {4,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {10,S} {22,S} {23,S} +8 C u0 p0 c0 {5,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {7,S} {12,D} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u0 p0 c0 {10,D} {11,S} {30,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.99052,0.118279,-4.66228e-05,-1.45547e-08,1.15058e-11,-629.971,48.2068], Tmin=(200,'K'), Tmax=(1046.48,'K')), + NASAPolynomial(coeffs=[11.7793,0.0844056,-4.13949e-05,9.71588e-09,-8.86129e-13,-5794.89,-41.3676], Tmin=(1046.48,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-9.94239,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (723.359,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 11, 'C-H': 18} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 4, max scan energy: 11.06 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 38.87 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.17512800 1.70727500 0.14663800 +C 0.12808600 0.17486900 0.14668100 +C 0.69086100 -0.44369300 -1.14178800 +C 2.20008200 -0.11939900 -1.34568100 +C 2.85240300 -1.39659600 -1.89512900 +C 2.05223900 -2.50621700 -1.20674700 +C 0.57765700 -2.03394500 -1.26901500 +C -0.26235600 -2.67138100 -0.18168200 +C -1.57289900 -2.90716700 -0.33491100 +C -2.25417900 -2.57608500 -1.58793500 +C -1.53704000 -2.31092100 -2.68681300 +C -0.03173700 -2.40445200 -2.64804800 +H 1.19804900 2.08601500 0.07001800 +H -0.39295300 2.11580500 -0.69557500 +H -0.25804200 2.11277400 1.06526700 +H 0.68453400 -0.20581800 1.01279300 +H -0.90690500 -0.14955300 0.28160800 +H 0.11681100 -0.01553100 -1.97011700 +H 2.35792100 0.74901400 -1.98976200 +H 2.65020300 0.12106600 -0.37526900 +H 2.73753100 -1.45913100 -2.98212900 +H 3.92342400 -1.44815500 -1.68280100 +H 2.18853000 -3.49489700 -1.65325300 +H 2.36588800 -2.57963000 -0.15817200 +H 0.22286600 -2.89347000 0.76471800 +H -2.15375900 -3.32964600 0.47888200 +H -3.33891300 -2.56929000 -1.61179400 +H -2.02356100 -2.09390200 -3.63238700 +H 0.41050600 -1.78322600 -3.43187800 +H 0.24401500 -3.44292200 -2.89181000 +""", +) + +entry( + index = 359, + label = "C12H18_4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {11,S} {12,S} {22,S} {23,S} +8 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {1,S} {12,D} {30,S} +11 C u0 p0 c0 {7,S} {9,D} {28,S} +12 C u0 p0 c0 {7,S} {10,D} {29,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 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.90909,0.109472,-2.49517e-05,-3.35454e-08,1.73919e-11,-3561.34,48.5931], Tmin=(200,'K'), Tmax=(1025.08,'K')), + NASAPolynomial(coeffs=[8.18526,0.0909572,-4.55357e-05,1.08484e-08,-9.97076e-13,-7957.68,-23.2535], Tmin=(1025.08,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-34.4029,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (727.516,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 2, 'C-H': 18} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.56 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.13494500 1.54214200 -0.37529400 +C 0.00111200 0.03164400 -0.15297300 +C 0.59702300 -0.65735900 -1.39488400 +C 0.69562500 -2.17924100 -1.24051100 +C 1.47894400 -2.55788500 0.02091100 +C 0.88578500 -1.88434800 1.26436700 +C 0.78160400 -0.32814300 1.16407200 +C 2.16796300 0.28318400 1.17252300 +C 2.64103400 1.08172900 2.12806000 +C 1.84852500 1.50383900 3.33169400 +C 0.45282900 0.94917700 3.32183100 +C -0.01084000 0.15434700 2.36037800 +H 0.84068700 2.00515100 -0.54878100 +H -0.76248300 1.74468300 -1.24841600 +H -0.58666200 2.03598800 0.48800100 +H -1.01012500 -0.37830600 -0.01442100 +H -0.02114200 -0.40858700 -2.26462000 +H 1.59116400 -0.24314900 -1.60459200 +H -0.31590100 -2.60126400 -1.17631200 +H 1.16089100 -2.62095900 -2.12788200 +H 1.47525500 -3.64408400 0.15980400 +H 2.52975800 -2.26908000 -0.09787800 +H -0.12549000 -2.27926200 1.42933300 +H 1.46883900 -2.13702900 2.15474500 +H 2.81818600 0.03537200 0.33916300 +H 3.65705800 1.46081800 2.05237800 +H 2.36926100 1.19396200 4.25026000 +H 1.81623500 2.60192000 3.39229300 +H -0.19411500 1.22423000 4.15077800 +H -1.03488600 -0.21018700 2.41906100 +""", +) + +entry( + index = 360, + label = "C12H18_5", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {4,S} {18,S} {19,S} +7 C u0 p0 c0 {11,S} {12,S} {22,S} {23,S} +8 C u0 p0 c0 {5,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {1,S} {12,D} {30,S} +11 C u0 p0 c0 {7,S} {9,D} {28,S} +12 C u0 p0 c0 {7,S} {10,D} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.88791,0.117817,-4.7234e-05,-1.2922e-08,1.07526e-11,-1452.25,48.9822], Tmin=(200,'K'), Tmax=(1049.76,'K')), + NASAPolynomial(coeffs=[11.241,0.0851956,-4.18256e-05,9.81029e-09,-8.92755e-13,-6427.42,-37.1814], Tmin=(1049.76,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-16.7048,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (723.359,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 2, 'C-H': 18} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.05 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 32.31 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.29914800 1.88143500 0.29524000 +C 0.51294200 0.37908500 0.07816800 +C 0.68192500 -0.41072600 1.37828000 +C -0.55653600 -0.43890000 2.30371700 +C -0.42830800 -1.73064500 3.15799500 +C 0.84593100 -2.44333200 2.65232900 +C 1.07671200 -1.92164800 1.20314300 +C 0.15208300 -2.63380000 0.24069100 +C 0.55339400 -3.29899100 -0.84113700 +C 1.99184700 -3.42057700 -1.25624300 +C 2.92641200 -2.72708600 -0.30612500 +C 2.51377000 -2.07130300 0.77693000 +H 1.13360000 2.32353500 0.84952700 +H 0.21999300 2.40943300 -0.65912900 +H -0.61594400 2.08313100 0.85935400 +H -0.32881100 -0.03371500 -0.48902200 +H 1.40226800 0.22601300 -0.54321800 +H 1.51011200 0.04414100 1.94075800 +H -0.61409000 0.45903000 2.92267400 +H -1.47227700 -0.46127700 1.70380900 +H -0.36132600 -1.51159100 4.22604300 +H -1.30679800 -2.36746200 3.02732000 +H 1.70762900 -2.15452800 3.26405200 +H 0.77577900 -3.53271500 2.68692800 +H -0.90982200 -2.60138900 0.47056100 +H -0.18283500 -3.79271500 -1.47017100 +H 2.26688000 -4.48252100 -1.34227000 +H 2.12419800 -3.02071200 -2.27285000 +H 3.98825800 -2.78005700 -0.53145300 +H 3.24834800 -1.59511500 1.42389700 +""", +) + +entry( + index = 361, + label = "C12H18_6", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {3,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +7 C u0 p0 c0 {11,S} {12,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {1,S} {12,D} {30,S} +11 C u0 p0 c0 {7,S} {9,D} {28,S} +12 C u0 p0 c0 {7,S} {10,D} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.94738,0.125482,-7.03158e-05,1.0377e-08,2.8275e-12,7570.97,50.4256], Tmin=(200,'K'), Tmax=(1102.93,'K')), + NASAPolynomial(coeffs=[12.8406,0.0820015,-3.9783e-05,9.20987e-09,-8.26697e-13,2368.03,-42.9328], Tmin=(1102.93,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (58.4383,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (719.202,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 2, 'C-H': 18} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.90 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 24.72 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 28.78 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.32386600 1.56124200 0.24741200 +C -0.26045000 0.04265700 0.05937600 +C 0.67657700 -0.38704300 -1.07767500 +C 0.73017200 -1.89669900 -1.26968800 +C -0.48903800 -2.66100800 -1.84969700 +C 0.49567300 -3.59545900 -2.59242400 +C 1.63984200 -2.52971500 -2.40840900 +C 1.77483400 -1.65159900 -3.62189800 +C 2.93471500 -1.33957700 -4.19868800 +C 4.26567700 -1.82633700 -3.70014000 +C 4.13935900 -2.73571900 -2.51107500 +C 2.97100600 -3.04692400 -1.95124500 +H 0.66419900 1.97261400 0.47649400 +H -0.68490400 2.05695400 -0.65914100 +H -0.99582700 1.83539400 1.06544300 +H 0.06836000 -0.42777000 0.99408700 +H -1.26853300 -0.34194600 -0.13556800 +H 0.35838300 0.09539600 -2.00946100 +H 1.68962100 -0.01686100 -0.87461200 +H 1.02632500 -2.36571600 -0.32349800 +H -1.18180900 -3.11987300 -1.14179100 +H -1.06639700 -2.03922200 -2.54014300 +H 0.71156000 -4.50195100 -2.02131000 +H 0.26095600 -3.87809700 -3.62068600 +H 0.85354400 -1.26743300 -4.05256900 +H 2.94144000 -0.70629800 -5.08186600 +H 4.80043900 -2.34405600 -4.51047200 +H 4.90993000 -0.96954600 -3.45106000 +H 5.05876400 -3.15169800 -2.10764100 +H 2.95124800 -3.71659900 -1.09364600 +""", +) + +entry( + index = 362, + label = "C12H18_7", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +7 C u0 p0 c0 {11,S} {12,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {1,S} {12,D} {30,S} +11 C u0 p0 c0 {7,S} {9,D} {28,S} +12 C u0 p0 c0 {7,S} {10,D} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.0328905,0.101235,-2.48922e-05,-2.75998e-08,1.44898e-11,8165.68,29.9163], Tmin=(200,'K'), Tmax=(1044.18,'K')), + NASAPolynomial(coeffs=[12.3241,0.0834397,-4.14022e-05,9.80376e-09,-8.96967e-13,4002.13,-37.5586], Tmin=(1044.18,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (65.8893,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (715.045,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 2, 'C-H': 18} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.86 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.53 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.35 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 26.85 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.41797600 1.68616800 0.26872200 +C 0.01235800 0.23241400 0.00938800 +C 0.76907600 -0.40789300 -1.15979900 +C 0.35907900 -1.86302200 -1.42903100 +C 1.11781000 -2.47424400 -2.59003300 +C 2.44095900 -3.15416600 -2.40649600 +C 1.22711800 -3.98845500 -2.82393900 +C 0.64944900 -4.94382200 -1.84468200 +C 0.09022800 -6.10156200 -2.19958400 +C -0.02209300 -6.56859100 -3.62548500 +C 0.60087400 -5.60651700 -4.60048800 +C 1.16127200 -4.45444900 -4.23266100 +H 1.48420900 1.76341500 0.50351400 +H 0.22755300 2.31209800 -0.60873600 +H -0.13842100 2.11312600 1.10761000 +H 0.18133900 -0.36084100 0.91636100 +H -1.06534100 0.18367900 -0.18826100 +H 0.60376700 0.18798900 -2.06658800 +H 1.84749400 -0.36820500 -0.96235300 +H 0.51899000 -2.45121300 -0.51952200 +H -0.71768300 -1.90538500 -1.63542300 +H 1.01320500 -1.91047000 -3.51444300 +H 3.22511800 -3.00430300 -3.14015100 +H 2.79971200 -3.29613200 -1.39210300 +H 0.70453700 -4.68111000 -0.79316500 +H -0.30683400 -6.76009300 -1.43221500 +H 0.44214400 -7.56094100 -3.73020200 +H -1.07953200 -6.73274000 -3.88396800 +H 0.58289900 -5.88388500 -5.65057700 +H 1.59694700 -3.80104100 -4.98467100 +""", +) + +entry( + index = 363, + label = "C12H18_8", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} +3 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {21,S} {22,S} +6 C u0 p0 c0 {4,S} {23,S} {24,S} {25,S} +7 C u0 p0 c0 {5,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {26,S} +9 C u0 p0 c0 {7,B} {12,B} {30,S} +10 C u0 p0 c0 {8,B} {11,B} {27,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {9,B} {11,B} {29,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.72219,0.0720912,2.51481e-05,-6.69097e-08,2.62233e-11,-11736.7,7.8333], Tmin=(200,'K'), Tmax=(1007.04,'K')), + NASAPolynomial(coeffs=[10.905,0.0843739,-4.21056e-05,1.00233e-08,-9.21425e-13,-14447.3,-25.4822], Tmin=(1007.04,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (-96.7507,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (706.73,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 3, 'C-H': 18} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.85 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.46 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.34 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 23.57 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 22.07 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 2, max scan energy: 5.79 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.08210500 1.61268400 0.00901600 +C 0.04958600 0.08162000 0.00150500 +C -1.37154400 -0.49388900 0.01264400 +C -1.41407300 -2.02606400 0.00512400 +C -2.83671100 -2.59681500 0.01585600 +C -2.87298800 -4.13687600 0.00829200 +C -4.27677800 -4.70010100 0.01817200 +C -4.93993100 -4.95585000 1.22332700 +C -6.24505500 -5.44242100 1.23564400 +C -6.91308500 -5.68329200 0.03690900 +C -6.26497600 -5.43481600 -1.17115400 +C -4.95979700 -4.94825800 -1.17741700 +H 1.10792000 1.99113600 0.00082200 +H -0.43049800 2.02292900 -0.86668000 +H -0.41307500 2.01390500 0.89879900 +H 0.58221800 -0.29055200 -0.88200400 +H 0.59963500 -0.29949800 0.87041300 +H -1.90488100 -0.12130500 0.89669900 +H -1.92222600 -0.11224000 -0.85679900 +H -0.88057500 -2.39844700 -0.87898400 +H -0.86367600 -2.40754400 0.87488800 +H -3.37360100 -2.23065100 0.89895200 +H -3.39040500 -2.22172700 -0.85301300 +H -2.33941100 -4.50203100 -0.87623700 +H -2.32334200 -4.51105800 0.87911900 +H -4.42503900 -4.77710800 2.16244100 +H -6.73872900 -5.63810700 2.18135300 +H -7.92782000 -6.06508100 0.04408100 +H -6.77427500 -5.62453500 -2.10977100 +H -4.46058500 -4.76349800 -2.12379600 +""", +) + +entry( + index = 364, + label = "C12H18_9", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {10,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {7,S} {12,D} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u0 p0 c0 {10,D} {11,S} {30,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.501868,0.104454,-3.15004e-05,-2.18425e-08,1.26621e-11,8508.87,32.0774], Tmin=(200,'K'), Tmax=(1052.68,'K')), + NASAPolynomial(coeffs=[12.6201,0.0828609,-4.10118e-05,9.69094e-09,-8.8509e-13,4180,-39.3414], Tmin=(1052.68,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (68.4996,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (715.045,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 2, 'C-H': 18} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.86 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.50 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.32 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 25.93 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.31184900 1.63353200 0.25922000 +C -0.03124300 0.16342100 0.00220400 +C 0.74532100 -0.44381700 -1.17161100 +C 0.40024100 -1.91571600 -1.43746500 +C 1.17321900 -2.49496400 -2.60468700 +C 2.54119600 -3.09762900 -2.42760700 +C 1.38861600 -3.99962600 -2.81431500 +C 0.82422400 -4.94555300 -1.81410500 +C -0.10297800 -5.84775200 -2.17397900 +C -0.57233000 -5.92759300 -3.55771500 +C 0.08549100 -5.29727200 -4.53974600 +C 1.35561300 -4.53628700 -4.24388800 +H 1.37509900 1.75745700 0.48766500 +H 0.08912800 2.25043400 -0.61707600 +H -0.25763100 2.03602500 1.10144300 +H 0.16903900 -0.42179600 0.90806500 +H -1.10698800 0.06734800 -0.18860700 +H 0.54739700 0.14357900 -2.07761100 +H 1.82219700 -0.35458900 -0.98168100 +H 0.59368200 -2.49991900 -0.53162600 +H -0.67526700 -2.00869500 -1.63341400 +H 1.02510100 -1.95271200 -3.53626200 +H 3.30500100 -2.90322900 -3.17328900 +H 2.92285600 -3.18719400 -1.41500600 +H 1.14726000 -4.86959700 -0.78098600 +H -0.53364000 -6.51677900 -1.43652400 +H -1.45779600 -6.51632100 -3.77399500 +H -0.24764100 -5.37134500 -5.56997700 +H 1.49085200 -3.71442900 -4.95411700 +H 2.21215100 -5.21336000 -4.39952800 +""", +) + +entry( + index = 365, + label = "C14H8_1", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {8,B} +2 C u0 p0 c0 {1,B} {5,B} {7,B} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {5,B} {6,B} {12,S} +5 C u0 p0 c0 {2,B} {4,B} {16,S} +6 C u0 p0 c0 {3,B} {4,B} {15,S} +7 C u0 p0 c0 {2,B} {9,B} {17,S} +8 C u0 p0 c0 {1,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {19,S} +11 C u0 p0 c0 {3,S} {13,T} +12 C u0 p0 c0 {4,S} {14,T} +13 C u0 p0 c0 {11,T} {21,S} +14 C u0 p0 c0 {12,T} {22,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.69706,0.125321,-0.00011183,5.04491e-08,-9.06616e-12,70951.2,45.9523], Tmin=(200,'K'), Tmax=(1318,'K')), + NASAPolynomial(coeffs=[21.3342,0.0463185,-2.19187e-05,4.97075e-09,-4.39784e-13,64089.4,-86.8214], Tmin=(1318,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (585.639,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 8, 'C#C': 2, 'C-H': 8} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.00853000 -1.18975500 -0.00362800 +C -0.00303800 0.01455800 0.00210400 +C -0.00302800 1.44186700 0.00943500 +C -1.20638900 2.12132600 0.03039000 +C -1.25341400 3.54060700 0.03843500 +C -2.51594900 4.20649500 0.06035300 +C -3.58538000 4.75922300 0.07901800 +C -0.06956100 4.25780700 0.02492000 +C 1.18294500 3.60158700 0.00343400 +C 2.40061500 4.33303200 -0.01042400 +C 3.61047400 3.68512700 -0.03124100 +C 3.65802900 2.27277200 -0.03911600 +C 2.49812000 1.53455400 -0.02609700 +C 1.23410500 2.17247500 -0.00465500 +H -0.02171300 -2.25204000 -0.00876300 +H -2.13402900 1.56428500 0.04104800 +H -4.52790700 5.24893300 0.09568300 +H -0.09930500 5.34114800 0.03084900 +H 2.35591100 5.41681000 -0.00427800 +H 4.53306500 4.25419900 -0.04176100 +H 4.61800800 1.76938400 -0.05559400 +H 2.53554800 0.45218500 -0.03199000 +""", +) + +entry( + index = 366, + label = "C14H8_2", + molecule = +""" +1 C u0 p0 c0 {2,B} {4,B} {5,B} +2 C u0 p0 c0 {1,B} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {1,B} {9,B} {17,S} +6 C u0 p0 c0 {2,B} {10,B} {20,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {4,B} {10,B} {18,S} +9 C u0 p0 c0 {5,B} {7,B} {16,S} +10 C u0 p0 c0 {6,B} {8,B} {19,S} +11 C u0 p0 c0 {3,S} {13,T} +12 C u0 p0 c0 {4,S} {14,T} +13 C u0 p0 c0 {11,T} {21,S} +14 C u0 p0 c0 {12,T} {22,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.74937,0.125234,-0.000111414,5.00512e-08,-8.95123e-12,70682.8,45.4033], Tmin=(200,'K'), Tmax=(1325.03,'K')), + NASAPolynomial(coeffs=[21.5112,0.0459598,-2.16732e-05,4.90046e-09,-4.32562e-13,63723.5,-88.6797], Tmin=(1325.03,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (583.358,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 5, 'C#C': 2, 'C-H': 8} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.02089500 -1.21898900 -0.00469300 +C -0.01920700 -0.01435800 0.00210600 +C -0.03076600 1.41242500 0.01014600 +C -1.24045400 2.08756800 0.03166400 +C -1.28080100 3.49358500 0.03997400 +C -0.11832100 4.22659300 0.02688200 +C 1.14337200 3.58253500 0.00491200 +C 2.37409300 4.32399600 -0.00902700 +C 2.36255200 5.75077900 -0.00096500 +C 2.36499300 6.95541200 0.00548600 +C 3.58377300 3.64882600 -0.03054500 +C 3.62411000 2.24280900 -0.03885400 +C 2.46162200 1.50982200 -0.02576300 +C 1.19994000 2.15389900 -0.00379500 +H -0.02897000 -2.28128600 -0.01127700 +H -2.16151200 1.51789000 0.04216600 +H -2.24022100 3.99754500 0.05689500 +H -0.15023100 5.30893000 0.03309900 +H 2.37315400 8.01771800 0.01036000 +H 4.50484200 4.21848600 -0.04104500 +H 4.58352200 1.73883300 -0.05577300 +H 2.49351600 0.42748100 -0.03198300 +""", +) + +entry( + index = 367, + label = "C14H8_3", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {7,B} +3 C u0 p0 c0 {1,B} {6,B} {9,S} +4 C u0 p0 c0 {1,B} {8,S} {10,B} +5 C u0 p0 c0 {2,B} {11,B} {13,S} +6 C u0 p0 c0 {3,B} {12,B} {15,S} +7 C u0 p0 c0 {2,B} {12,B} {17,S} +8 C u0 p0 c0 {4,S} {9,D} {18,S} +9 C u0 p0 c0 {3,S} {8,D} {19,S} +10 C u0 p0 c0 {4,B} {11,B} {20,S} +11 C u0 p0 c0 {5,B} {10,B} {21,S} +12 C u0 p0 c0 {6,B} {7,B} {16,S} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {22,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.29115,0.107918,-6.47554e-05,6.05923e-09,5.09456e-12,56089.6,43.9438], Tmin=(200,'K'), Tmax=(1070.29,'K')), + NASAPolynomial(coeffs=[17.5631,0.053665,-2.71541e-05,6.57781e-09,-6.18527e-13,49840.8,-70.3124], Tmin=(1070.29,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (461.985,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 9, 'C#C': 1, 'C-H': 8} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.12378400 -1.21828400 -0.00496500 +C 0.08992000 -0.01368500 0.00222300 +C 0.03969400 1.40950800 0.01077900 +C -1.22141100 2.10273500 0.03112700 +C -1.15395000 3.49340300 0.03777000 +C -2.27679200 4.35445500 0.05735400 +C -3.53101800 3.78341000 0.07087100 +C -3.63464300 2.36417300 0.06452800 +C -2.52756100 1.53726500 0.04537100 +C 0.03937700 4.25460300 0.02628700 +C -0.37607600 5.66441200 0.03953800 +C -1.73612700 5.72379100 0.05778800 +C 1.23782000 3.57151600 0.00693500 +C 1.21909600 2.15509900 -0.00058000 +H 0.16201000 -2.27989600 -0.01125100 +H -4.43425600 4.38425000 0.08616200 +H -4.62294200 1.91821900 0.07527400 +H -2.64890600 0.46051100 0.04119700 +H 0.29712300 6.51063900 0.03534800 +H -2.33178200 6.62634900 0.07067400 +H 2.19250100 4.08652600 -0.00273400 +H 2.16072900 1.61960000 -0.01591600 +""", +) + +entry( + index = 368, + label = "C14H8_4", + molecule = +""" +1 C u0 p0 c0 {2,B} {4,B} {5,B} +2 C u0 p0 c0 {1,B} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {1,B} {9,B} {17,S} +6 C u0 p0 c0 {2,B} {10,B} {20,S} +7 C u0 p0 c0 {3,B} {8,B} {15,S} +8 C u0 p0 c0 {4,B} {7,B} {16,S} +9 C u0 p0 c0 {5,B} {10,B} {18,S} +10 C u0 p0 c0 {6,B} {9,B} {19,S} +11 C u0 p0 c0 {3,S} {13,T} +12 C u0 p0 c0 {4,S} {14,T} +13 C u0 p0 c0 {11,T} {21,S} +14 C u0 p0 c0 {12,T} {22,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.74104,0.125234,-0.000111445,5.00866e-08,-8.96236e-12,70649.6,45.3858], Tmin=(200,'K'), Tmax=(1324.26,'K')), + NASAPolynomial(coeffs=[21.483,0.0460196,-2.1714e-05,4.91201e-09,-4.33729e-13,63704.4,-88.4938], Tmin=(1324.26,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (583.089,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 5, 'C#C': 2, 'C-H': 8} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.00147800 -1.20403400 -0.00418500 +C 0.00402900 0.00076600 0.00214300 +C -0.00785900 1.42608400 0.01013800 +C -1.21866900 2.10143800 0.03072200 +C -1.26723700 3.50178200 0.03914300 +C -0.10629200 4.25984700 0.02716000 +C -0.19379700 5.68254500 0.03612600 +C -0.28134700 6.88415200 0.04383100 +C 1.16930000 3.60113200 0.00585900 +C 2.38702200 4.32716400 -0.00698800 +C 3.59663900 3.67661900 -0.02742400 +C 3.64557200 2.26596100 -0.03591400 +C 2.48412100 1.53269500 -0.02378500 +C 1.21882200 2.17207600 -0.00275100 +H -0.00614600 -2.26637800 -0.00976000 +H -2.14036400 1.53312600 0.04050000 +H -2.22612600 4.00461700 0.05533300 +H -0.36396600 7.94329700 0.05074000 +H 2.34470100 5.40923800 -0.00038500 +H 4.51821300 4.24748700 -0.03714400 +H 4.60453100 1.76057000 -0.05209100 +H 2.51735600 0.45030500 -0.03004700 +""", +) + +entry( + index = 369, + label = "C14H8_5", + molecule = +""" +1 C u0 p0 c0 {2,B} {5,B} {7,B} +2 C u0 p0 c0 {1,B} {6,B} {8,B} +3 C u0 p0 c0 {4,B} {5,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {1,B} {3,B} {15,S} +6 C u0 p0 c0 {2,B} {4,B} {20,S} +7 C u0 p0 c0 {1,B} {9,B} {16,S} +8 C u0 p0 c0 {2,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 C u0 p0 c0 {3,S} {13,T} +12 C u0 p0 c0 {4,S} {14,T} +13 C u0 p0 c0 {11,T} {21,S} +14 C u0 p0 c0 {12,T} {22,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.67365,0.125544,-0.000112388,5.08971e-08,-9.18473e-12,71398.7,45.157], Tmin=(200,'K'), Tmax=(1312.44,'K')), + NASAPolynomial(coeffs=[21.2586,0.0465076,-2.2056e-05,5.01142e-09,-4.44085e-13,64591.9,-87.0012], Tmin=(1312.44,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (589.387,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 5, 'C#C': 2, 'C-H': 8} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.00538600 -1.21649900 -0.00106300 +C 0.00767400 -0.01284500 0.00501600 +C 0.00356500 1.41233200 0.01268100 +C -1.19531600 2.10068200 0.03117400 +C -1.24648800 3.51384600 0.03949200 +C -2.47348700 4.22678500 0.05840200 +C -2.48559500 5.60026900 0.06604600 +C -1.27114600 6.32675500 0.05516100 +C -0.06692800 5.66625800 0.03684700 +C -0.01938500 4.24794000 0.02847200 +C 1.20133600 3.53424300 0.00950300 +C 1.24048900 2.15230100 0.00138100 +C 2.49416100 1.47464700 -0.01809700 +C 3.56102700 0.91741200 -0.03473100 +H -0.00769700 -2.27865000 -0.00657400 +H -2.12216800 1.53897000 0.03963100 +H -3.40335700 3.66819300 0.06680600 +H -3.42840200 6.13508300 0.08055800 +H -1.29630700 7.41046700 0.06134800 +H 0.86502500 6.22135200 0.02841400 +H 2.13464800 4.08514900 0.00091400 +H 4.49813800 0.41761100 -0.04938200 +""", +) + +entry( + index = 370, + label = "C14H8_6", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {8,B} {11,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {1,B} {10,B} {20,S} +8 C u0 p0 c0 {4,B} {5,B} {15,S} +9 C u0 p0 c0 {6,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {19,S} +11 C u0 p0 c0 {4,S} {13,T} +12 C u0 p0 c0 {3,S} {14,T} +13 C u0 p0 c0 {11,T} {21,S} +14 C u0 p0 c0 {12,T} {22,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.69862,0.125511,-0.0001122,5.07108e-08,-9.13007e-12,71086.8,45.8486], Tmin=(200,'K'), Tmax=(1315.73,'K')), + NASAPolynomial(coeffs=[21.3422,0.0463436,-2.19457e-05,4.98012e-09,-4.40877e-13,64234.2,-86.9288], Tmin=(1315.73,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (586.77,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 5, 'C#C': 2, 'C-H': 8} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.05182900 -1.22944900 0.00107300 +C -0.00569000 -0.02629900 0.00560400 +C 0.00071900 1.39798300 0.01164300 +C -1.24323300 2.08776800 0.02993700 +C -1.29075700 3.45490700 0.03651200 +C -0.10052300 4.22752800 0.02528800 +C -0.13198600 5.64494000 0.03198400 +C 1.03069100 6.37610900 0.02099100 +C 2.27973300 5.71661300 0.00275500 +C 2.34489800 4.34378900 -0.00415800 +C 1.16303800 3.55971100 0.00685800 +C 1.19772800 2.12439600 0.00008200 +C 2.44811500 1.44386900 -0.01837900 +C 3.51049100 0.87672300 -0.03416400 +H -0.07640100 -2.29135800 -0.00308700 +H -2.15389500 1.50213000 0.03864800 +H -2.24723400 3.96620900 0.05059700 +H -1.09549500 6.14331100 0.04609000 +H 0.99373600 7.45951100 0.02623500 +H 3.19362000 6.29971800 -0.00590300 +H 3.30347100 3.84059500 -0.01820800 +H 4.43908400 0.36099400 -0.04799800 +""", +) + +entry( + index = 371, + label = "C14H8_7", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {8,B} {11,S} +4 C u0 p0 c0 {5,B} {9,B} {12,S} +5 C u0 p0 c0 {2,B} {4,B} {18,S} +6 C u0 p0 c0 {2,B} {10,B} {17,S} +7 C u0 p0 c0 {1,B} {9,B} {20,S} +8 C u0 p0 c0 {3,B} {10,B} {15,S} +9 C u0 p0 c0 {4,B} {7,B} {19,S} +10 C u0 p0 c0 {6,B} {8,B} {16,S} +11 C u0 p0 c0 {3,S} {13,T} +12 C u0 p0 c0 {4,S} {14,T} +13 C u0 p0 c0 {11,T} {21,S} +14 C u0 p0 c0 {12,T} {22,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.73707,0.125364,-0.000111745,5.03164e-08,-9.02101e-12,70846.7,46.1485], Tmin=(200,'K'), Tmax=(1321.7,'K')), + NASAPolynomial(coeffs=[21.4672,0.0460614,-2.17458e-05,4.92192e-09,-4.34839e-13,63919.7,-87.5812], Tmin=(1321.7,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (584.735,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 5, 'C#C': 2, 'C-H': 8} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.04402000 -1.22071900 -0.00415900 +C -0.03766700 -0.01619800 0.00237200 +C -0.03905800 1.41064900 0.01042500 +C -1.24358700 2.09739700 0.03112200 +C -1.27695600 3.50525800 0.03950600 +C -0.10958100 4.22859200 0.02720400 +C 1.14845400 3.57169200 0.00593100 +C 2.36088100 4.30195800 -0.00712900 +C 3.58658800 3.66058900 -0.02806800 +C 4.80461000 4.40436500 -0.04157800 +C 5.83891400 5.02086200 -0.05337500 +C 3.62147000 2.23605000 -0.03631900 +C 2.46192900 1.50593700 -0.02393300 +C 1.19476700 2.14258600 -0.00269400 +H -0.05604100 -2.28300700 -0.00978500 +H -2.16899900 1.53481800 0.04096700 +H -2.23420900 4.01322700 0.05581100 +H -0.13296200 5.31293100 0.03351400 +H 2.32288800 5.38509800 -0.00067600 +H 6.74953400 5.56773200 -0.06388800 +H 4.58316400 1.73822600 -0.05268600 +H 2.50118100 0.42364700 -0.03026300 +""", +) + +entry( + index = 372, + label = "C14H8_8", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {6,B} {7,B} +3 C u0 p0 c0 {1,B} {8,B} {11,S} +4 C u0 p0 c0 {5,B} {9,B} {12,S} +5 C u0 p0 c0 {1,B} {4,B} {20,S} +6 C u0 p0 c0 {2,B} {10,B} {17,S} +7 C u0 p0 c0 {2,B} {9,B} {18,S} +8 C u0 p0 c0 {3,B} {10,B} {15,S} +9 C u0 p0 c0 {4,B} {7,B} {19,S} +10 C u0 p0 c0 {6,B} {8,B} {16,S} +11 C u0 p0 c0 {3,S} {13,T} +12 C u0 p0 c0 {4,S} {14,T} +13 C u0 p0 c0 {11,T} {21,S} +14 C u0 p0 c0 {12,T} {22,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.74065,0.125355,-0.000111702,5.0277e-08,-9.00993e-12,70843.1,46.1679], Tmin=(200,'K'), Tmax=(1322.37,'K')), + NASAPolynomial(coeffs=[21.4798,0.0460399,-2.17315e-05,4.91778e-09,-4.34405e-13,63908.6,-87.6568], Tmin=(1322.37,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (584.702,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 8, 'C#C': 2, 'C-H': 8} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.00893200 -1.18808000 -0.00420800 +C 0.00132900 0.01645700 0.00207700 +C -0.01519700 1.44261000 0.00984200 +C -1.22626200 2.11645300 0.03106700 +C -1.27497800 3.52360000 0.03930800 +C -0.11451700 4.25986000 0.02636800 +C 1.14834600 3.61814900 0.00459200 +C 2.36192400 4.35586400 -0.00913800 +C 3.57637300 3.72485100 -0.03032400 +C 3.64843600 2.30167000 -0.03902800 +C 4.92104400 1.65621600 -0.06124200 +C 6.00155000 1.12490200 -0.08002000 +C 2.47834100 1.56053100 -0.02581200 +C 1.21286200 2.18948500 -0.00402800 +H 0.01099600 -2.25044300 -0.00967300 +H -2.14549700 1.54385200 0.04146700 +H -2.23765700 4.02121500 0.05602200 +H -0.15032000 5.34396200 0.03260700 +H 2.31197700 5.43943500 -0.00262600 +H 4.49674600 4.29552900 -0.04080700 +H 6.95216400 0.65113800 -0.09556800 +H 2.52921800 0.47945600 -0.03214500 +""", +) + +entry( + index = 373, + label = "C14H8_9", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {17,S} +6 C u0 p0 c0 {2,B} {10,B} {18,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {4,B} {10,B} {20,S} +9 C u0 p0 c0 {5,B} {7,B} {16,S} +10 C u0 p0 c0 {6,B} {8,B} {19,S} +11 C u0 p0 c0 {3,S} {13,T} +12 C u0 p0 c0 {4,S} {14,T} +13 C u0 p0 c0 {11,T} {21,S} +14 C u0 p0 c0 {12,T} {22,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.73583,0.125551,-0.000112097,5.05604e-08,-9.08013e-12,73895.5,45.7426], Tmin=(200,'K'), Tmax=(1319.55,'K')), + NASAPolynomial(coeffs=[21.4704,0.0461114,-2.17944e-05,4.93792e-09,-4.36616e-13,66979.4,-87.9544], Tmin=(1319.55,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (610.092,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 8, 'C#C': 2, 'C-H': 8} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.47283500 -1.19208900 0.00508400 +C -0.20173400 -0.01911500 0.00624800 +C -0.06350700 1.40267200 0.01038600 +C -1.25361600 2.12198000 0.03079800 +C -1.27536300 3.52508900 0.03777800 +C -0.09400800 4.21973100 0.02443200 +C 1.15046300 3.54038300 0.00339600 +C 2.35130000 4.29428400 -0.00991100 +C 3.57272400 3.67297800 -0.03072100 +C 3.63613000 2.27118900 -0.03913400 +C 2.49194800 1.48068800 -0.02672600 +C 2.71681700 0.07002700 -0.03785500 +C 3.05965600 -1.08397000 -0.04936300 +C 1.19405000 2.10354700 -0.00450600 +H -0.65597300 -2.23817200 0.00349400 +H -2.18422400 1.56860300 0.04165700 +H -2.22497600 4.04705200 0.05383000 +H -0.08929000 5.30422100 0.02963900 +H 2.28058500 5.37647100 -0.00334900 +H 4.48884300 4.25184500 -0.04093200 +H 4.59860300 1.77548100 -0.05588500 +H 3.30700800 -2.11670300 -0.05885200 +""", +) + +entry( + index = 374, + label = "C14H8_10", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {6,B} {8,S} +3 C u0 p0 c0 {1,B} {9,S} {10,B} +4 C u0 p0 c0 {1,B} {7,B} {11,B} +5 C u0 p0 c0 {6,B} {7,B} {13,S} +6 C u0 p0 c0 {2,B} {5,B} {15,S} +7 C u0 p0 c0 {4,B} {5,B} {21,S} +8 C u0 p0 c0 {2,S} {9,D} {16,S} +9 C u0 p0 c0 {3,S} {8,D} {17,S} +10 C u0 p0 c0 {3,B} {12,B} {18,S} +11 C u0 p0 c0 {4,B} {12,B} {20,S} +12 C u0 p0 c0 {10,B} {11,B} {19,S} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {22,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.31371,0.108376,-6.58333e-05,6.99507e-09,4.81157e-12,56549.5,44.0447], Tmin=(200,'K'), Tmax=(1070.92,'K')), + NASAPolynomial(coeffs=[17.6497,0.053515,-2.70526e-05,6.54758e-09,-6.15237e-13,50287,-70.6961], Tmin=(1070.92,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (465.801,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 6, 'C#C': 1, 'C-H': 8} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.01333400 -1.22492700 -0.00356800 +C 0.02855900 -0.02073000 0.00268400 +C 0.02958000 1.40786600 0.01045500 +C -1.23053800 2.09763400 0.03079900 +C -1.23789800 3.47173400 0.03842100 +C -2.26869300 4.52376100 0.05763800 +C -1.65858800 5.73999100 0.05626600 +C 0.00540900 4.14748500 0.02577100 +C -0.19867800 5.54589100 0.03600400 +C 0.91412800 6.35993600 0.02569500 +C 2.20381300 5.75592800 0.00536400 +C 2.38400400 4.38640300 -0.00445700 +C 1.25039400 3.52120000 0.00588200 +C 1.23817400 2.10114800 -0.00171500 +H 0.00465100 -2.28708600 -0.00921100 +H -2.14158300 1.51061300 0.03958500 +H -3.33548200 4.34779300 0.07068900 +H -2.15745600 6.69942800 0.06807800 +H 0.83326600 7.44176700 0.03253700 +H 3.07514000 6.40130600 -0.00271000 +H 3.38541600 3.96994400 -0.02000700 +H 2.16712900 1.54313600 -0.01711100 +""", +) + +entry( + index = 375, + label = "C14H8_11", + molecule = +""" +1 C u0 p0 c0 {2,B} {5,B} {7,B} +2 C u0 p0 c0 {1,B} {6,B} {8,B} +3 C u0 p0 c0 {5,B} {10,B} {11,S} +4 C u0 p0 c0 {6,B} {9,B} {12,S} +5 C u0 p0 c0 {1,B} {3,B} {15,S} +6 C u0 p0 c0 {2,B} {4,B} {18,S} +7 C u0 p0 c0 {1,B} {9,B} {16,S} +8 C u0 p0 c0 {2,B} {10,B} {19,S} +9 C u0 p0 c0 {4,B} {7,B} {17,S} +10 C u0 p0 c0 {3,B} {8,B} {20,S} +11 C u0 p0 c0 {3,S} {13,T} +12 C u0 p0 c0 {4,S} {14,T} +13 C u0 p0 c0 {11,T} {21,S} +14 C u0 p0 c0 {12,T} {22,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.72288,0.12545,-0.000111984,5.05169e-08,-9.07526e-12,70992.8,45.486], Tmin=(200,'K'), Tmax=(1318.9,'K')), + NASAPolynomial(coeffs=[21.4181,0.0461714,-2.18229e-05,4.94432e-09,-4.37175e-13,64097.1,-87.8657], Tmin=(1318.9,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (585.966,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 5, 'C#C': 2, 'C-H': 8} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.03329700 -1.24327500 -0.00398400 +C 0.00273300 -0.03939600 0.00308800 +C -0.01835300 1.38708900 0.01129300 +C -1.21726900 2.08045200 0.03126800 +C -1.24545400 3.49348700 0.03953200 +C -2.46324200 4.22555400 0.06001400 +C -2.46494900 5.59467600 0.06768700 +C -1.23839000 6.32313800 0.05521700 +C -1.25947000 7.74962300 0.06342200 +C -1.29008900 8.95350200 0.07047500 +C -0.03947400 5.62977500 0.03524100 +C -0.01129100 4.21674100 0.02697700 +C 1.20649800 3.48467400 0.00649500 +C 1.20820600 2.11555200 -0.00117700 +H 0.05625900 -2.30530400 -0.01015600 +H -2.15204200 1.53186400 0.04088800 +H -3.40118700 3.68080200 0.06970600 +H -3.39737500 6.14529800 0.08342200 +H -1.31306900 10.01553000 0.07668800 +H 0.89529900 6.17836300 0.02562100 +H 2.14444300 4.02942500 -0.00319700 +H 2.14063200 1.56493000 -0.01691300 +""", +) + +entry( + index = 376, + label = "C14H8_12", + molecule = +""" +1 C u0 p0 c0 {2,B} {5,B} {6,B} +2 C u0 p0 c0 {1,B} {7,B} {8,B} +3 C u0 p0 c0 {5,B} {10,B} {11,S} +4 C u0 p0 c0 {6,B} {9,B} {12,S} +5 C u0 p0 c0 {1,B} {3,B} {15,S} +6 C u0 p0 c0 {1,B} {4,B} {16,S} +7 C u0 p0 c0 {2,B} {9,B} {18,S} +8 C u0 p0 c0 {2,B} {10,B} {19,S} +9 C u0 p0 c0 {4,B} {7,B} {17,S} +10 C u0 p0 c0 {3,B} {8,B} {20,S} +11 C u0 p0 c0 {3,S} {13,T} +12 C u0 p0 c0 {4,S} {14,T} +13 C u0 p0 c0 {11,T} {21,S} +14 C u0 p0 c0 {12,T} {22,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.72122,0.125469,-0.000112033,5.05555e-08,-9.08537e-12,71040.6,45.4796], Tmin=(200,'K'), Tmax=(1318.49,'K')), + NASAPolynomial(coeffs=[21.4129,0.0461831,-2.18316e-05,4.94699e-09,-4.37465e-13,64149.1,-87.8282], Tmin=(1318.49,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (586.365,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 5, 'C#C': 2, 'C-H': 8} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.02680200 -1.23632400 -0.00409400 +C 0.00158700 -0.03246400 0.00279300 +C -0.01298900 1.39461500 0.01094800 +C -1.20774100 2.09292400 0.03142400 +C -1.22889600 3.50880300 0.03971400 +C -2.44421100 4.23535700 0.06083800 +C -2.45118500 5.61930800 0.06889200 +C -3.67964000 6.34549300 0.09060600 +C -4.70969700 6.96887800 0.10911900 +C -1.21058500 6.32331100 0.05546100 +C -0.02199200 5.64204600 0.03500100 +C 0.00975600 4.22397000 0.02653900 +C 1.22168300 3.48712200 0.00555100 +C 1.21699800 2.11704000 -0.00208400 +H 0.04464700 -2.29845100 -0.01005800 +H -2.14540700 1.54948700 0.04149300 +H -3.38367300 3.69506400 0.07101900 +H -5.62059700 7.51518800 0.12534200 +H -1.22628000 7.40615800 0.06178100 +H 0.91590300 6.18707600 0.02489700 +H 2.16265300 4.02680200 -0.00457900 +H 2.14674500 1.56190800 -0.01820100 +""", +) + +entry( + index = 377, + label = "C14H8_13", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,S} +3 C u0 p0 c0 {1,B} {7,S} {8,B} +4 C u0 p0 c0 {1,B} {9,B} {10,B} +5 C u0 p0 c0 {2,B} {11,B} {13,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 C u0 p0 c0 {3,B} {12,B} {17,S} +9 C u0 p0 c0 {4,B} {12,B} {19,S} +10 C u0 p0 c0 {4,B} {11,B} {20,S} +11 C u0 p0 c0 {5,B} {10,B} {21,S} +12 C u0 p0 c0 {8,B} {9,B} {18,S} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {22,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.12614,0.105219,-5.96734e-05,2.17768e-09,6.18483e-12,56218.8,43.4451], Tmin=(200,'K'), Tmax=(1067.32,'K')), + NASAPolynomial(coeffs=[16.9446,0.0542755,-2.74625e-05,6.65831e-09,-6.26817e-13,50124.7,-67.0594], Tmin=(1067.32,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (463.131,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C#C': 1, 'C-H': 8, 'C-C': 9, 'C=C': 6} + +External symmetry: 1, optical isomers: 1 + +Geometry: +{'symbols': ('C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), 'isotopes': (12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1, 1), 'coords': ((4.445665, 0.053384, -0.085172), (3.26372, -0.179248, -0.074729), (1.868167, -0.464174, -0.062972), (0.904138, 0.533566, 0.011876), (0.916111, 2.000031, 0.093552), (-0.368724, 2.448223, 0.144064), (-1.281744, 1.294423, 0.09772), (-2.646948, 1.105519, 0.114239), (-3.155803, -0.22291, 0.050126), (-2.333114, -1.330651, -0.028064), (-0.9189, -1.164186, -0.046808), (-0.455298, 0.148267, 0.01731), (0.085172, -2.173993, -0.123123), (1.417804, -1.827331, -0.130185), (5.487709, 0.259902, -0.094299), (1.808107, 2.609789, 0.109924), (-0.677002, 3.48278, 0.207965), (-3.339592, 1.938355, 0.174493), (-4.230708, -0.364958, 0.063505), (-2.76405, -2.32503, -0.075062), (-0.197718, -3.219898, -0.175936), (2.173008, -2.601859, -0.188423))} +""", +) + +entry( + index = 378, + label = "C14H8_14", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,S} {9,B} +3 C u0 p0 c0 {1,B} {6,S} {7,B} +4 C u0 p0 c0 {1,B} {8,B} {10,B} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {3,B} {11,B} {16,S} +8 C u0 p0 c0 {4,B} {11,B} {18,S} +9 C u0 p0 c0 {2,B} {12,B} {19,S} +10 C u0 p0 c0 {4,B} {12,B} {21,S} +11 C u0 p0 c0 {7,B} {8,B} {17,S} +12 C u0 p0 c0 {9,B} {10,B} {20,S} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {22,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.09752,0.104965,-5.94667e-05,2.2275e-09,6.12416e-12,55614.1,43.3853], Tmin=(200,'K'), Tmax=(1067.22,'K')), + NASAPolynomial(coeffs=[16.7652,0.0545273,-2.75873e-05,6.6833e-09,-6.28414e-13,49580.4,-66.0282], Tmin=(1067.22,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (458.122,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C#C': 1, 'C-H': 8, 'C-C': 9, 'C=C': 6} + +External symmetry: 1, optical isomers: 1 + +Geometry: +{'symbols': ('C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), 'isotopes': (12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1, 1), 'coords': ((4.482441, -0.10487, 0.298569), (3.306825, 0.159719, 0.253398), (1.920594, 0.43035, 0.194354), (1.308692, 1.653909, 0.322601), (-0.138163, 1.483263, 0.197647), (-1.241212, 2.312972, 0.236529), (-2.531864, 1.740601, 0.066345), (-2.725594, 0.386319, -0.136468), (-1.606811, -0.494394, -0.181378), (-0.356462, 0.100448, -0.01087), (0.870148, -0.594563, -0.022292), (0.850795, -1.95775, -0.214164), (-0.407577, -2.598706, -0.391678), (-1.603331, -1.905124, -0.378299), (5.520758, -0.324613, 0.340413), (1.822576, 2.589947, 0.489331), (-1.148105, 3.382396, 0.392498), (-3.39491, 2.396276, 0.097674), (-3.72987, -0.004448, -0.261259), (1.763186, -2.54356, -0.232281), (-0.422988, -3.672282, -0.542798), (-2.539128, -2.43589, -0.517872))} +""", +) + +entry( + index = 379, + label = "C14H8_15", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {8,S} {9,B} +4 C u0 p0 c0 {2,B} {10,B} {11,S} +5 C u0 p0 c0 {2,B} {12,S} {13,B} +6 C u0 p0 c0 {1,B} {7,S} {14,B} +7 C u0 p0 c0 {6,S} {8,D} {15,S} +8 C u0 p0 c0 {3,S} {7,D} {16,S} +9 C u0 p0 c0 {3,B} {10,B} {17,S} +10 C u0 p0 c0 {4,B} {9,B} {18,S} +11 C u0 p0 c0 {4,S} {12,D} {19,S} +12 C u0 p0 c0 {5,S} {11,D} {20,S} +13 C u0 p0 c0 {5,B} {14,B} {21,S} +14 C u0 p0 c0 {6,B} {13,B} {22,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.32012,0.0889282,-2.06974e-05,-3.11043e-08,1.58917e-11,48685.5,38.2606], Tmin=(200,'K'), Tmax=(1071.35,'K')), + NASAPolynomial(coeffs=[14.5408,0.0594099,-3.14068e-05,7.94134e-09,-7.75875e-13,42725.4,-59.0941], Tmin=(1071.35,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (400.753,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Spin multiplicity: 1 +External symmetry: -1.0 +Optical isomers: 1 + +Geometry: +C 2.34039000 1.64481400 -0.61139300 +C 2.83297200 0.37345600 -0.62565300 +C 1.73427000 -0.58949100 -0.32512500 +C 1.51416300 -1.95123500 -0.18225200 +C 0.19693500 -2.46512200 0.13272000 +C -0.88201400 -1.61017600 0.30047400 +C -2.34039100 -1.64481400 0.61138800 +C -2.83297300 -0.37345600 0.62564900 +C -1.73426500 0.58949300 0.32514800 +C -1.51416200 1.95123600 0.18225800 +C -0.19693300 2.46512300 -0.13271400 +C 0.88201900 1.61017700 -0.30045100 +C 0.61452500 0.23974300 -0.14691800 +C -0.61451500 -0.23973900 0.14696700 +H 2.92102200 2.53817400 -0.79741400 +H 3.86248100 0.10825600 -0.82467000 +H 2.31804800 -2.67019100 -0.30144900 +H 0.08811300 -3.54014900 0.23176800 +H -2.92102800 -2.53817600 0.79738500 +H -3.86248700 -0.10825800 0.82464200 +H -2.31805200 2.67018900 0.30142900 +H -0.08811800 3.54014700 -0.23178700 +""", +) + +entry( + index = 380, + label = "C14H9_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,D} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {5,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {4,S} {15,S} +6 C u0 p0 c0 {2,S} {4,D} {16,S} +7 C u0 p0 c0 {2,D} {9,S} {17,S} +8 C u0 p0 c0 {1,D} {10,S} {20,S} +9 C u0 p0 c0 {7,S} {10,D} {18,S} +10 C u0 p0 c0 {8,S} {9,D} {19,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,T} +13 C u1 p0 c0 {11,D} {22,S} +14 C u0 p0 c0 {12,T} {23,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 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.52923,0.124498,-0.00010696,4.67683e-08,-8.1954e-12,81364.1,47.3438], Tmin=(200,'K'), Tmax=(1339.59,'K')), + NASAPolynomial(coeffs=[20.3218,0.0502925,-2.38689e-05,5.41688e-09,-4.78205e-13,74706.1,-79.8137], Tmin=(1339.59,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (672.332,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" + +""", +) + +entry( + index = 381, + label = "C14H9_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {15,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {9,S} {10,B} +4 C u0 p0 c0 {2,B} {7,S} {11,B} +5 C u1 p0 c0 {1,S} {8,S} {13,S} +6 C u0 p0 c0 {1,S} {7,D} {16,S} +7 C u0 p0 c0 {4,S} {6,D} {22,S} +8 C u0 p0 c0 {5,S} {9,D} {17,S} +9 C u0 p0 c0 {3,S} {8,D} {18,S} +10 C u0 p0 c0 {3,B} {12,B} {19,S} +11 C u0 p0 c0 {4,B} {12,B} {21,S} +12 C u0 p0 c0 {10,B} {11,B} {20,S} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {23,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.49932,0.110125,-6.24369e-05,2.35182e-09,6.43614e-12,68303,46.451], Tmin=(200,'K'), Tmax=(1066.94,'K')), + NASAPolynomial(coeffs=[17.4669,0.056973,-2.87636e-05,6.96276e-09,-6.54786e-13,61953.7,-68.7356], Tmin=(1066.94,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (563.411,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C#C': 1, 'C-C': 10, 'C=C': 5, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +{'symbols': ('C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), 'isotopes': (12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1, 1, 1), 'coords': ((4.333941, 0.465845, 0.225031), (3.203576, 0.065255, 0.051904), (1.884722, -0.359938, -0.152642), (1.531399, -1.721209, -0.177248), (0.22243, -2.18049, -0.301031), (-0.884287, -1.254846, -0.23531), (-2.234595, -1.566932, 0.033899), (-3.142688, -0.548942, 0.325602), (-2.749274, 0.79462, 0.416757), (-1.415979, 1.114689, 0.142602), (-0.554327, 0.096464, -0.257558), (0.808262, 0.636758, -0.534596), (0.686359, 2.063587, -0.029743), (-0.600577, 2.333952, 0.26991), (5.327688, 0.804741, 0.385685), (2.329151, -2.447548, -0.066003), (0.03096, -3.247588, -0.310361), (-2.558168, -2.602116, 0.056247), (-4.17455, -0.809848, 0.533562), (-3.463593, 1.552372, 0.718697), (0.89867, 0.742111, -1.636505), (1.505232, 2.769771, -0.034157), (-0.984353, 3.299292, 0.575258))} +""", +) + +entry( + index = 382, + label = "C14H9_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {8,B} +2 C u0 p0 c0 {1,B} {6,B} {7,B} +3 C u0 p0 c0 {4,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {3,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {2,B} {5,B} {16,S} +7 C u0 p0 c0 {2,B} {9,B} {17,S} +8 C u0 p0 c0 {1,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {19,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,T} +13 C u1 p0 c0 {11,D} {22,S} +14 C u0 p0 c0 {12,T} {23,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 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.41113,0.132074,-0.00011725,5.21922e-08,-9.21545e-12,79675.2,49.1201], Tmin=(200,'K'), Tmax=(1345.8,'K')), + NASAPolynomial(coeffs=[23.4076,0.0464217,-2.17859e-05,4.90394e-09,-4.31298e-13,71918.1,-98.4732], Tmin=(1345.8,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (657.722,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C#C': 1, 'C-H': 9} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 25.29 kJ/mol +* Invalidated! pivots: [13, 14], dihedral: [4, 13, 14, 15], invalidation reason: scan job crashed + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.04553200 0.94643400 0.01250900 +H -0.15548500 -0.11380300 0.01053000 +C 1.10190800 1.73046000 0.00264100 +C 1.09960900 3.20025500 0.01010600 +C -0.13318800 3.90741700 0.02846300 +C -0.17234700 5.27287600 0.03578100 +C 1.02364900 6.03956500 0.02530400 +C 1.00257900 7.45601900 0.03274400 +C 2.17120400 8.17930300 0.02249600 +C 3.41342000 7.50944000 0.00431700 +C 3.46680900 6.13506300 -0.00331600 +C 2.27969700 5.36051100 0.00689900 +C 2.29766300 3.92156600 -0.00064400 +C 3.55344000 3.24471400 -0.01927200 +C 4.62228000 2.68746200 -0.03502200 +H 2.08960200 1.26066400 -0.01133800 +H -1.05132000 3.33162600 0.03665900 +H -1.12515100 5.79168400 0.04989300 +H 0.04268300 7.96155900 0.04682900 +H 2.14269000 9.26297300 0.02830300 +H 4.33267700 8.08422200 -0.00375600 +H 4.42230500 5.62599900 -0.01734700 +H 5.56195400 2.19189900 -0.04875900 +""", +) + +entry( + index = 383, + label = "C14H9_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,B} {8,B} +2 C u0 p0 c0 {1,B} {6,B} {9,B} +3 C u0 p0 c0 {4,B} {5,B} {7,B} +4 C u0 p0 c0 {3,B} {6,B} {14,B} +5 C u0 p0 c0 {1,B} {3,B} {17,S} +6 C u0 p0 c0 {2,B} {4,B} {22,S} +7 C u0 p0 c0 {3,B} {12,B} {16,S} +8 C u0 p0 c0 {1,B} {10,B} {18,S} +9 C u0 p0 c0 {2,B} {11,B} {21,S} +10 C u0 p0 c0 {8,B} {11,B} {19,S} +11 C u0 p0 c0 {9,B} {10,B} {20,S} +12 C u0 p0 c0 {7,B} {13,B} {15,S} +13 C u0 p0 c0 {12,B} {14,B} {23,S} +14 C u1 p0 c0 {4,B} {13,B} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.94454,0.0990073,-3.58657e-05,-2.04609e-08,1.31743e-11,54861.9,43.4359], Tmin=(200,'K'), Tmax=(1063.97,'K')), + NASAPolynomial(coeffs=[15.5247,0.0608819,-3.15574e-05,7.81891e-09,-7.4977e-13,48734,-61.0275], Tmin=(1063.97,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (451.837,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 9, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.06253500 1.40652100 0.00908000 +C 1.17101100 2.17274900 0.00172600 +C 2.43408600 1.49037100 -0.01422700 +C 2.48643100 0.12448900 -0.02146100 +C 1.29781700 -0.67160700 -0.01345100 +C 1.32142000 -2.06875600 -0.02064000 +C 0.14677000 -2.82857700 -0.01261300 +C 0.16499800 -4.25699900 -0.01996100 +C -0.99744900 -4.97552100 -0.01184800 +C -2.25718100 -4.31111200 0.00417700 +C -2.31977900 -2.94608000 0.01163600 +C -1.12989600 -2.15550200 0.00356100 +C -1.16530300 -0.75765500 0.01084500 +C 0.00952700 -0.00101500 0.00275600 +H 1.13351400 3.25649700 0.00734400 +H 3.34779800 2.07490000 -0.02055800 +H 3.44481900 -0.38340000 -0.03363800 +H 2.27984900 -2.57937500 -0.03290800 +H 1.12482900 -4.76285100 -0.03222900 +H -0.96761300 -6.05924300 -0.01755100 +H -3.16850300 -4.89827900 0.01048600 +H -3.27848700 -2.43834000 0.02391700 +H -2.12089100 -0.24511400 0.02304700 +""", +) + +entry( + index = 384, + label = "C14H9_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,B} {7,B} +2 C u0 p0 c0 {1,B} {6,B} {8,B} +3 C u0 p0 c0 {4,B} {5,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {1,B} {3,B} {15,S} +6 C u0 p0 c0 {2,B} {4,B} {20,S} +7 C u0 p0 c0 {1,B} {9,B} {16,S} +8 C u0 p0 c0 {2,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,T} +13 C u1 p0 c0 {11,D} {22,S} +14 C u0 p0 c0 {12,T} {23,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.25766,0.129565,-0.000112907,4.94094e-08,-8.59221e-12,80361.9,49.8134], Tmin=(200,'K'), Tmax=(1362.29,'K')), + NASAPolynomial(coeffs=[22.8367,0.0470716,-2.2073e-05,4.95722e-09,-4.34442e-13,72707.5,-94.4112], Tmin=(1362.29,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (663.494,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 8, 'C#C': 1, 'C-H': 9} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 21.64 kJ/mol +* Invalidated! pivots: [13, 14], dihedral: [4, 13, 14, 15], invalidation reason: scan job crashed + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.08457900 0.92975200 0.01088500 +H -0.09386600 -0.13435000 0.00760600 +C 1.12284100 1.73581100 0.00294300 +C 1.10175800 3.20931700 0.01118200 +C -0.08578200 3.91441500 0.02912400 +C -0.12829300 5.32598200 0.03738600 +C -1.35073800 6.04916300 0.05572800 +C -1.35340700 7.42210900 0.06330600 +C -0.13378400 8.14184400 0.05296300 +C 1.06541400 7.47352600 0.03524000 +C 1.10325800 6.05419100 0.02692300 +C 2.31544500 5.33031500 0.00855700 +C 2.33780800 3.94566700 0.00054000 +C 3.59728500 3.27260500 -0.01839100 +C 4.66900000 2.72232900 -0.03463100 +H 2.11949100 1.28412800 -0.01112800 +H -1.02018300 3.36300300 0.03726600 +H -2.28448800 5.49694000 0.06371700 +H -2.29272600 7.96326000 0.07735600 +H -0.15238600 9.22572000 0.05911000 +H 2.00133400 8.02218400 0.02721800 +H 3.25435500 5.87182300 0.00035200 +H 5.61570500 2.24056400 -0.04882200 +""", +) + +entry( + index = 385, + label = "C14H9_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {5,B} {7,B} +3 C u0 p0 c0 {1,B} {8,B} {11,S} +4 C u0 p0 c0 {5,B} {9,B} {12,S} +5 C u0 p0 c0 {2,B} {4,B} {15,S} +6 C u0 p0 c0 {1,B} {9,B} {17,S} +7 C u0 p0 c0 {2,B} {10,B} {18,S} +8 C u0 p0 c0 {3,B} {10,B} {20,S} +9 C u0 p0 c0 {4,B} {6,B} {16,S} +10 C u0 p0 c0 {7,B} {8,B} {19,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,T} +13 C u1 p0 c0 {11,D} {22,S} +14 C u0 p0 c0 {12,T} {23,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.52533,0.128558,-0.000114544,5.20052e-08,-9.46016e-12,80611.4,46.1274], Tmin=(200,'K'), Tmax=(1293.58,'K')), + NASAPolynomial(coeffs=[20.5379,0.0510578,-2.46769e-05,5.69091e-09,-5.0939e-13,74127.1,-81.24], Tmin=(1293.58,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (666.193,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C#C': 1, 'C-H': 9} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 16.12 kJ/mol +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: scan job crashed + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.34057400 0.77038100 0.13147200 +H 2.45499000 -0.30252100 0.16469900 +C 1.33676800 1.62009700 0.11398900 +C 1.32576600 3.09238400 0.06617200 +C 2.50655400 3.91074300 0.03296100 +C 2.35943400 5.33568900 -0.01409800 +C 3.51152400 6.15586800 -0.04784300 +C 4.78486300 5.61467200 -0.03622700 +C 5.94086200 6.45097100 -0.07094600 +C 6.92317100 7.14692900 -0.10027900 +C 4.92613000 4.19984800 0.01124500 +C 3.82368800 3.38480000 0.04438000 +C 1.06161400 5.91198000 -0.02604900 +C -0.05225700 5.11336900 0.00709100 +C 0.08612000 3.71256700 0.05288400 +H 0.33087200 1.18237400 0.13760200 +H 3.38789600 7.23212300 -0.08330500 +H 7.78764300 7.76362700 -0.12645600 +H 5.92190400 3.77382000 0.02084400 +H 3.95653600 2.30950000 0.08021500 +H 0.96912000 6.99202800 -0.06131900 +H -1.04336500 5.55209100 -0.00144500 +H -0.80678700 3.09699200 0.07823400 +""", +) + +entry( + index = 386, + label = "C14H9_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {8,S} +5 C u1 p0 c0 {3,S} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 C u0 p0 c0 {1,S} {8,D} {17,S} +8 C u0 p0 c0 {4,S} {7,D} {18,S} +9 C u0 p0 c0 {2,S} {10,D} {20,S} +10 C u0 p0 c0 {5,S} {9,D} {19,S} +11 C u0 p0 c0 {5,S} {12,D} {21,S} +12 C u0 p0 c0 {6,S} {11,D} {22,S} +13 C u0 p0 c0 {6,S} {14,T} +14 C u0 p0 c0 {13,T} {23,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.70771,0.11525,-7.50278e-05,1.38195e-08,2.83061e-12,65354.2,46.5088], Tmin=(200,'K'), Tmax=(1076.45,'K')), + NASAPolynomial(coeffs=[18.0505,0.056137,-2.81254e-05,6.73938e-09,-6.26914e-13,58979.8,-71.8133], Tmin=(1076.45,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (538.846,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 5, 'C#C': 1, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.08070400 -1.23713300 -0.00375500 +C 0.04778100 -0.03207700 0.00319000 +C 0.00673500 1.39169100 0.01116400 +C -1.23438500 2.08934300 0.03142800 +C -1.17128900 3.47496300 0.03766500 +C -2.29069500 4.35883300 0.05749100 +C -3.66900700 3.78475700 0.07341300 +C -3.67275600 2.27081100 0.06538800 +C -2.56961500 1.50006700 0.04643800 +C 0.02624300 4.22735100 0.02541500 +C -0.38304500 5.62510000 0.03820500 +C -1.77574000 5.68142500 0.05740900 +C 1.23162500 3.53524300 0.00575300 +C 1.20607700 2.13139100 -0.00111300 +H 0.11723100 -2.29864700 -0.00971000 +H -4.23103700 4.14148100 0.95102400 +H -4.25518000 4.15086100 -0.78431200 +H -4.64952400 1.79763700 0.07619800 +H -2.65932500 0.41980300 0.04202600 +H 0.28418300 6.47620700 0.03357200 +H -2.36328600 6.58935000 0.07014600 +H 2.18577700 4.05104800 -0.00439900 +H 2.14073800 1.58410400 -0.01652900 +""", +) + +entry( + index = 387, + label = "C14H9_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {7,B} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {8,B} {12,S} +5 C u0 p0 c0 {3,B} {8,B} {16,S} +6 C u0 p0 c0 {1,B} {9,B} {17,S} +7 C u0 p0 c0 {2,B} {10,B} {20,S} +8 C u0 p0 c0 {4,B} {5,B} {15,S} +9 C u0 p0 c0 {6,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {19,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,T} +13 C u1 p0 c0 {11,D} {22,S} +14 C u0 p0 c0 {12,T} {23,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.18962,0.128443,-0.000110744,4.81011e-08,-8.31661e-12,81139.1,50.0263], Tmin=(200,'K'), Tmax=(1367.89,'K')), + NASAPolynomial(coeffs=[22.4091,0.0477376,-2.22439e-05,4.96839e-09,-4.3348e-13,73588.8,-91.7671], Tmin=(1367.89,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (669.984,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C#C': 1, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.02065000 -1.21209200 0.01294100 +C 0.01689000 -0.00710600 0.00845600 +C -0.00400600 1.41826600 0.00351900 +C -1.21769500 2.08780300 0.01150000 +C -1.27037100 3.48671600 -0.01082900 +C -0.12187000 4.26009800 -0.02804600 +C -0.23167700 5.73179800 -0.07598500 +C -1.25717400 6.44667300 0.33125000 +H -1.53330300 7.48912700 0.37333500 +C 1.15609000 3.60706000 -0.01764500 +C 2.38352300 4.32349800 0.00546700 +C 3.59367600 3.67371700 0.00792000 +C 3.64433300 2.26401400 -0.00610300 +C 2.48094700 1.53518000 -0.01153400 +C 1.21515100 2.17432700 -0.01144100 +H 0.01836700 -2.27436800 0.01725800 +H -2.13694000 1.51501200 0.01985500 +H -2.23392200 3.98206100 -0.03424500 +H 0.61404800 6.27451200 -0.50757000 +H 2.36898400 5.40486400 0.03902900 +H 4.51400900 4.24648000 0.02660000 +H 4.60294900 1.75780100 -0.00533000 +H 2.51174100 0.45265600 -0.01201300 +""", +) + +entry( + index = 388, + label = "C14H9_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {15,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,S} {11,B} +4 C u0 p0 c0 {2,B} {8,S} {10,B} +5 C u1 p0 c0 {3,S} {9,S} {13,S} +6 C u0 p0 c0 {1,S} {8,D} {16,S} +7 C u0 p0 c0 {1,S} {9,D} {17,S} +8 C u0 p0 c0 {4,S} {6,D} {18,S} +9 C u0 p0 c0 {5,S} {7,D} {19,S} +10 C u0 p0 c0 {4,B} {12,B} {20,S} +11 C u0 p0 c0 {3,B} {12,B} {22,S} +12 C u0 p0 c0 {10,B} {11,B} {21,S} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {23,S} +15 H u0 p0 c0 {1,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} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.69167,0.11354,-6.93616e-05,7.93748e-09,4.80829e-12,68007.9,46.9919], Tmin=(200,'K'), Tmax=(1070.91,'K')), + NASAPolynomial(coeffs=[18.1562,0.056229,-2.8346e-05,6.84398e-09,-6.41779e-13,61507.1,-72.305], Tmin=(1070.91,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (560.879,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 5, 'C#C': 1, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.03866400 -1.22423200 -0.12818400 +C -0.03223300 -0.01895300 -0.00626900 +C -0.02780800 1.37649500 0.14232500 +C -1.26892800 2.13420600 0.22860200 +C -1.14387500 3.49993800 0.46218700 +C 0.12709400 4.20108300 0.80806300 +C -0.22831500 5.65035200 0.51789100 +C -1.54999300 5.75731800 0.27268600 +C 1.31435500 3.44964200 0.27784600 +C 1.20899600 2.10623100 0.06433000 +C -2.16445900 4.42098700 0.22460100 +C -3.44035400 3.94685800 -0.08817600 +C -3.62353000 2.56014500 -0.19944300 +C -2.56465700 1.66256600 -0.07515300 +H -0.03775900 -2.28139600 -0.23128900 +H 0.22796300 4.16841800 1.91457400 +H 0.46651100 6.47272500 0.62792800 +H -2.08752900 6.68459800 0.11836800 +H 2.27430200 3.94578200 0.18869500 +H 2.09619300 1.53938100 -0.19589500 +H -4.26767600 4.62350800 -0.27080000 +H -4.60933600 2.17681800 -0.43879000 +H -2.72371700 0.60571800 -0.25417700 +""", +) + +entry( + index = 389, + label = "C14H9_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,B} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {5,B} {6,B} +4 C u0 p0 c0 {2,B} {8,B} {12,S} +5 C u0 p0 c0 {3,B} {8,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {17,S} +7 C u0 p0 c0 {1,B} {10,B} {20,S} +8 C u0 p0 c0 {4,B} {5,B} {15,S} +9 C u0 p0 c0 {6,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {19,S} +11 C u0 p0 c0 {2,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,T} +13 C u1 p0 c0 {11,D} {22,S} +14 C u0 p0 c0 {12,T} {23,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.84679,0.126287,-0.000108791,4.74245e-08,-8.25558e-12,81832.2,49.4773], Tmin=(200,'K'), Tmax=(1353.52,'K')), + NASAPolynomial(coeffs=[21.3258,0.0489397,-2.30724e-05,5.20388e-09,-4.57217e-13,74747.2,-84.7129], Tmin=(1353.52,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (675.992,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C#C': 1, 'C-H': 9} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 5.70 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: scan job crashed + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.34921300 0.76648300 -0.15557700 +H -0.71502700 0.71991800 -0.32102800 +C 1.29614700 1.65783900 0.01899000 +C 1.14917400 3.13673800 0.02949100 +C 0.30028500 3.80289800 -0.85893900 +C -0.50667100 3.12474000 -1.82165500 +C -1.21544700 2.63686000 -2.66508000 +C 0.23567500 5.22709500 -0.85546100 +C 0.99691100 5.96753800 0.00357200 +C 1.86325400 5.33463300 0.93067700 +C 2.64889300 6.08827800 1.83849200 +C 3.46922600 5.46857200 2.74877600 +C 3.52767000 4.05916200 2.79373900 +C 2.77979500 3.30022100 1.92495800 +C 1.93531000 3.90478000 0.95392600 +H 2.31040000 1.29252400 0.18306800 +H -1.83116400 2.18521200 -3.40355700 +H -0.42700600 5.70959600 -1.56302500 +H 0.94392300 7.05073700 -0.01259800 +H 2.58565400 7.17081000 1.80275800 +H 4.06419000 6.05643300 3.43837000 +H 4.16185100 3.57099700 3.52504800 +H 2.82085300 2.22175500 1.99944700 +""", +) + +entry( + index = 390, + label = "C14H9_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {8,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {5,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {9,B} {12,S} +5 C u0 p0 c0 {2,B} {3,B} {18,S} +6 C u0 p0 c0 {2,B} {10,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {19,S} +8 C u0 p0 c0 {1,B} {7,B} {20,S} +9 C u0 p0 c0 {4,B} {10,B} {15,S} +10 C u0 p0 c0 {6,B} {9,B} {16,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,T} +13 C u1 p0 c0 {11,D} {22,S} +14 C u0 p0 c0 {12,T} {23,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.92755,0.129655,-0.000114617,5.12186e-08,-9.12965e-12,79657.5,47.6753], Tmin=(200,'K'), Tmax=(1324.69,'K')), + NASAPolynomial(coeffs=[21.7192,0.0491942,-2.35091e-05,5.36772e-09,-4.76596e-13,72597.7,-88.3724], Tmin=(1324.69,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (657.937,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C#C': 1, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [9, 10], dihedral: [8, 9, 10, 11], rotor symmetry: 1, max scan energy: 22.06 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.07260000 -1.22294200 -0.00309800 +C -0.05642600 -0.01842900 0.00289600 +C -0.04767400 1.40860300 0.01040500 +C -1.24913600 2.10280500 0.03090800 +C -1.27254100 3.50971200 0.03873600 +C -0.09887000 4.22497900 0.02608700 +C 1.15373700 3.56053200 0.00503900 +C 2.37606700 4.27881800 -0.00840800 +C 3.59734600 3.63630800 -0.02907800 +C 4.84350200 4.41860300 -0.04294000 +C 6.07246200 3.95255200 -0.06353200 +H 7.07715300 4.34510000 -0.07613900 +C 3.61751500 2.21266200 -0.03675700 +C 2.45587800 1.48876300 -0.02412400 +C 1.18967600 2.13206500 -0.00302700 +H -0.09256500 -2.28504400 -0.00845200 +H -2.17794900 1.54584700 0.04100600 +H -2.22599800 4.02495500 0.05489200 +H -0.11583700 5.30965500 0.03200400 +H 2.33756700 5.36386000 -0.00228900 +H 4.70937200 5.50686200 -0.03501900 +H 4.57579300 1.70610500 -0.05300400 +H 2.48825900 0.40603800 -0.03008400 +""", +) + +entry( + index = 391, + label = "C14H9_12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {8,B} +2 C u0 p0 c0 {1,B} {5,B} {7,B} +3 C u0 p0 c0 {5,B} {6,B} {11,S} +4 C u0 p0 c0 {1,B} {6,B} {12,S} +5 C u0 p0 c0 {2,B} {3,B} {16,S} +6 C u0 p0 c0 {3,B} {4,B} {15,S} +7 C u0 p0 c0 {2,B} {9,B} {17,S} +8 C u0 p0 c0 {1,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {19,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,T} +13 C u1 p0 c0 {11,D} {22,S} +14 C u0 p0 c0 {12,T} {23,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.95614,0.129463,-0.000114096,5.07926e-08,-9.01652e-12,79836,47.9455], Tmin=(200,'K'), Tmax=(1330.33,'K')), + NASAPolynomial(coeffs=[21.8049,0.0489982,-2.3367e-05,5.32533e-09,-4.72081e-13,72715.9,-88.7991], Tmin=(1330.33,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (659.39,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C#C': 1, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 21.57 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.01538500 -1.20334200 -0.00482400 +C 0.01210800 0.00108400 0.00156700 +C 0.00290000 1.42881100 0.00950000 +C -1.20212100 2.10183000 0.03037300 +C -1.26344400 3.51957400 0.03899600 +C -2.55654700 4.22279600 0.06141700 +C -3.75416000 3.68164700 0.07659600 +H -4.78147100 4.00993900 0.09347700 +C -0.08385800 4.23682000 0.02602700 +C 1.17780200 3.59282600 0.00460900 +C 2.38979800 4.33127000 -0.00860300 +C 3.60515100 3.69133700 -0.02937600 +C 3.66232200 2.28044200 -0.03782600 +C 2.50580600 1.53520000 -0.02539600 +C 1.23895100 2.16532500 -0.00404000 +H 0.00994800 -2.26561800 -0.01043100 +H -2.12609400 1.53677400 0.04053300 +H -2.48887800 5.31708500 0.06564500 +H -0.11258100 5.32209100 0.03224400 +H 2.33900300 5.41499000 -0.00204000 +H 4.52368400 4.26712500 -0.03939300 +H 4.62534000 1.78281300 -0.05424700 +H 2.54984500 0.45299200 -0.03170900 +""", +) + +entry( + index = 392, + label = "C14H9_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {17,S} +6 C u0 p0 c0 {2,B} {10,B} {18,S} +7 C u0 p0 c0 {3,B} {10,B} {20,S} +8 C u0 p0 c0 {4,B} {9,B} {15,S} +9 C u0 p0 c0 {5,B} {8,B} {16,S} +10 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,T} +13 C u1 p0 c0 {11,D} {22,S} +14 C u0 p0 c0 {12,T} {23,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.27671,0.128711,-0.000110882,4.80423e-08,-8.27709e-12,83345.5,50.2877], Tmin=(200,'K'), Tmax=(1374.15,'K')), + NASAPolynomial(coeffs=[22.7467,0.0471523,-2.18691e-05,4.86554e-09,-4.23283e-13,75642.5,-93.8207], Tmin=(1374.15,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (688.258,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C#C': 1, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.21971200 -1.18927500 1.11559600 +C -0.01723900 -0.01778100 0.91795800 +C 0.07754900 1.39995900 0.75362600 +C -1.08135900 2.10681500 1.05561900 +C -1.12992300 3.50838500 1.01082700 +C -0.00009000 4.21109100 0.68244400 +C 1.20939800 3.54410800 0.36173700 +C 2.36139700 4.31114200 0.05443700 +C 3.54628000 3.69862100 -0.25850900 +C 3.60976700 2.29661700 -0.30801700 +C 2.51685800 1.49277000 -0.02283600 +C 2.68754800 0.03002100 -0.18222300 +C 3.79977400 -0.63590500 0.03069500 +H 4.13387700 -1.65987400 -0.04267600 +C 1.27197600 2.10613400 0.35630700 +H -0.36090500 -2.22873000 1.28276900 +H -1.96077000 1.54671100 1.34812100 +H -2.05291200 4.02228500 1.25245300 +H -0.00938400 5.29558700 0.66556200 +H 2.28187100 5.39263900 0.07085600 +H 4.42723500 4.28535800 -0.49257500 +H 4.53170000 1.81280300 -0.60761900 +H 1.81907300 -0.53069900 -0.52834500 +""", +) + +entry( + index = 393, + label = "C14H9_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {5,B} +2 C u0 p0 c0 {1,B} {6,B} {7,B} +3 C u0 p0 c0 {5,B} {8,B} {11,S} +4 C u0 p0 c0 {1,B} {9,B} {12,S} +5 C u0 p0 c0 {1,B} {3,B} {20,S} +6 C u0 p0 c0 {2,B} {10,B} {17,S} +7 C u0 p0 c0 {2,B} {8,B} {18,S} +8 C u0 p0 c0 {3,B} {7,B} {19,S} +9 C u0 p0 c0 {4,B} {10,B} {15,S} +10 C u0 p0 c0 {6,B} {9,B} {16,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,T} +13 C u1 p0 c0 {11,D} {22,S} +14 C u0 p0 c0 {12,T} {23,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,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 {5,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.93551,0.130311,-0.000115962,5.21877e-08,-9.36781e-12,79545.2,47.2262], Tmin=(200,'K'), Tmax=(1316.33,'K')), + NASAPolynomial(coeffs=[21.7482,0.0492235,-2.35575e-05,5.38744e-09,-4.79162e-13,72520.4,-88.8403], Tmin=(1316.33,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (657.016,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 8, 'C#C': 1, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [10, 11], dihedral: [9, 10, 11, 12], rotor symmetry: 1, max scan energy: 23.05 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.03151900 -1.18595900 -0.00465200 +C 0.01796400 0.01873700 0.00191800 +C -0.00815800 1.44509700 0.01012600 +C -1.22581900 2.10938800 0.03114900 +C -1.28546700 3.51494400 0.03980800 +C -0.12889800 4.25937800 0.02746400 +C 1.13739200 3.62715400 0.00594900 +C 2.34896200 4.37230300 -0.00722500 +C 3.56551500 3.74869900 -0.02814100 +C 3.65294300 2.32754400 -0.03723100 +C 4.95629900 1.64540200 -0.05973700 +C 6.14513200 2.20667700 -0.07458500 +H 7.17735200 1.89366800 -0.09158400 +C 2.48781300 1.58482800 -0.02457400 +C 1.21321400 2.20017800 -0.00305700 +H 0.03632300 -2.24823500 -0.01045700 +H -2.14032500 1.52912200 0.04102100 +H -2.25162800 4.00581700 0.05633000 +H -0.17256300 5.34332300 0.03400200 +H 2.29098600 5.45577200 -0.00042300 +H 4.48154100 4.32819900 -0.03811500 +H 4.90700600 0.55023900 -0.06421400 +H 2.53936700 0.50211600 -0.03106200 +""", +) + +entry( + index = 394, + label = "C14H9_15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {7,B} {8,B} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {5,B} {9,B} {12,S} +5 C u0 p0 c0 {1,B} {4,B} {15,S} +6 C u0 p0 c0 {3,B} {10,B} {16,S} +7 C u0 p0 c0 {2,B} {10,B} {18,S} +8 C u0 p0 c0 {2,B} {9,B} {19,S} +9 C u0 p0 c0 {4,B} {8,B} {20,S} +10 C u0 p0 c0 {6,B} {7,B} {17,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,T} +13 C u1 p0 c0 {11,D} {22,S} +14 C u0 p0 c0 {12,T} {23,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.58231,0.128465,-0.000114066,5.15467e-08,-9.32757e-12,80651.1,46.4285], Tmin=(200,'K'), Tmax=(1300.74,'K')), + NASAPolynomial(coeffs=[20.6773,0.0507874,-2.44891e-05,5.63565e-09,-5.03533e-13,74079.9,-82.076], Tmin=(1300.74,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (666.47,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C#C': 1, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 16.08 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.15680300 -1.24906000 -0.00892800 +C 0.09448800 -0.04638300 -0.00049100 +C 0.04002900 1.37973800 0.00948600 +C -1.17818200 2.04136200 0.02650300 +C -1.25979700 3.45229800 0.03674900 +C -2.50915700 4.16779500 0.05451000 +C -3.83481600 3.52660800 0.06439200 +C -4.17179500 2.25516700 0.05953300 +H -5.09134300 1.68996600 0.06574600 +C -2.48072400 5.55309300 0.06337900 +C -1.27492500 6.28019300 0.05560000 +C -0.07394900 5.61703700 0.03876600 +C -0.03683400 4.20030100 0.02900000 +C 1.19907600 3.50225000 0.01154400 +C 1.24624800 2.13435300 0.00195900 +H 0.20593500 -2.31009800 -0.01641000 +H -2.09187300 1.45933300 0.03213500 +H -4.66180700 4.24759000 0.07805600 +H -3.42048300 6.09487700 0.07687200 +H -1.30449800 7.36368800 0.06301000 +H 0.86192800 6.16533100 0.03261000 +H 2.11872900 4.07768100 0.00575500 +H 2.19431800 1.61096100 -0.01144700 +""", +) + +entry( + index = 395, + label = "C14H9_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {6,B} {7,B} +4 C u0 p0 c0 {2,B} {9,B} {14,B} +5 C u0 p0 c0 {2,B} {12,B} {15,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {3,B} {10,B} {19,S} +8 C u0 p0 c0 {1,B} {11,B} {22,S} +9 C u0 p0 c0 {4,B} {6,B} {17,S} +10 C u0 p0 c0 {7,B} {11,B} {20,S} +11 C u0 p0 c0 {8,B} {10,B} {21,S} +12 C u0 p0 c0 {5,B} {13,B} {16,S} +13 C u0 p0 c0 {12,B} {14,B} {23,S} +14 C u1 p0 c0 {4,B} {13,B} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.89323,0.0981247,-3.40523e-05,-2.1878e-08,1.35641e-11,52393.5,43.4389], Tmin=(200,'K'), Tmax=(1064.19,'K')), + NASAPolynomial(coeffs=[15.3522,0.0611284,-3.17209e-05,7.86891e-09,-7.55385e-13,46296.1,-60.0093], Tmin=(1064.19,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (431.334,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 9, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.01107500 1.38804600 0.01386000 +C 1.21967100 2.16570600 0.00429800 +C 2.50921500 1.58452200 -0.01281800 +C 3.65828400 2.35043300 -0.02167600 +C 3.58228300 3.76338900 -0.01366800 +C 2.33123600 4.29327800 0.00289000 +C 1.12633100 3.59510700 0.01256500 +C -0.15509300 4.23747900 0.02974900 +C -1.29570100 3.50350400 0.03838500 +C -1.26240000 2.06964200 0.03079300 +C -2.46127100 1.32243300 0.04007900 +C -2.44235700 -0.05517900 0.03310900 +C -1.21123900 -0.73210200 0.01649900 +C -0.02621700 -0.02478900 0.00710400 +H 2.61121900 0.50738900 -0.01924700 +H 4.63011300 1.86842300 -0.03488200 +H 4.47900200 4.37259100 -0.02053700 +H -0.18618700 5.32048100 0.03553300 +H -2.26321800 3.99418100 0.05141300 +H -3.40560500 1.85667500 0.05301500 +H -3.37052800 -0.61514300 0.04047000 +H -1.19034700 -1.81603700 0.01104000 +H 0.90609200 -0.57421800 -0.00576300 +""", +) + +entry( + index = 396, + label = "C14H9_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {15,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {8,B} {11,S} +4 C u0 p0 c0 {2,B} {9,S} {10,B} +5 C u1 p0 c0 {1,S} {12,S} {16,S} +6 C u0 p0 c0 {1,S} {9,D} {17,S} +7 C u0 p0 c0 {8,B} {10,B} {13,S} +8 C u0 p0 c0 {3,B} {7,B} {18,S} +9 C u0 p0 c0 {4,S} {6,D} {21,S} +10 C u0 p0 c0 {4,B} {7,B} {22,S} +11 C u0 p0 c0 {3,S} {12,D} {19,S} +12 C u0 p0 c0 {5,S} {11,D} {20,S} +13 C u0 p0 c0 {7,S} {14,T} +14 C u0 p0 c0 {13,T} {23,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.77233,0.114814,-7.19231e-05,9.8994e-09,4.2691e-12,70546.7,47.1488], Tmin=(200,'K'), Tmax=(1072.17,'K')), + NASAPolynomial(coeffs=[18.5447,0.0556123,-2.79755e-05,6.74689e-09,-6.32487e-13,63949.5,-74.416], Tmin=(1072.17,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (581.951,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 10, 'C#C': 1, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.02411900 -1.21621000 0.15374600 +C 0.00969600 -0.01456800 0.07609000 +C -0.00249300 1.41181900 -0.01866700 +C -1.23017500 2.09615400 -0.01644300 +C -1.26708900 3.50252000 -0.11453000 +C -2.40290300 4.35173100 0.12977800 +C -2.20271200 5.72708400 0.38377600 +C -0.98854500 6.36256100 0.23460900 +C 0.13580200 5.61865100 -0.42888200 +C 1.62281400 5.77635100 -0.15092900 +C 2.21084800 4.56419800 -0.09003500 +C -0.04126900 4.14415300 -0.28983100 +C 1.19074600 3.50549000 -0.16890800 +C 1.22430600 2.11616500 -0.05742600 +H 0.03538700 -2.27610900 0.22142000 +H -2.14664900 1.53086800 0.10544700 +H -3.38648700 3.91618800 0.26125200 +H -3.04987000 6.30634600 0.73766200 +H -0.88221100 7.41689300 0.46254700 +H 0.04575400 5.85561800 -1.51289700 +H 2.13326600 6.73053700 -0.13726800 +H 3.27346100 4.38478200 0.01425300 +H 2.15458400 1.56758600 0.02454500 +""", +) + +entry( + index = 397, + label = "C14H9_18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {7,B} +2 C u0 p0 c0 {1,B} {5,B} {9,B} +3 C u0 p0 c0 {5,B} {8,B} {11,S} +4 C u0 p0 c0 {6,B} {10,B} {12,S} +5 C u0 p0 c0 {2,B} {3,B} {18,S} +6 C u0 p0 c0 {1,B} {4,B} {15,S} +7 C u0 p0 c0 {1,B} {8,B} {16,S} +8 C u0 p0 c0 {3,B} {7,B} {17,S} +9 C u0 p0 c0 {2,B} {10,B} {19,S} +10 C u0 p0 c0 {4,B} {9,B} {20,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,T} +13 C u1 p0 c0 {11,D} {22,S} +14 C u0 p0 c0 {12,T} {23,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.89879,0.129782,-0.000114958,5.14999e-08,-9.20571e-12,79834.9,47.3455], Tmin=(200,'K'), Tmax=(1320.61,'K')), + NASAPolynomial(coeffs=[21.6408,0.0493987,-2.36585e-05,5.41175e-09,-4.81195e-13,72825,-88.0738], Tmin=(1320.61,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (659.441,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C#C': 1, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [8, 9], dihedral: [7, 8, 9, 10], rotor symmetry: 1, max scan energy: 22.68 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.05484300 -1.24715700 -0.00355700 +C 0.01799000 -0.04333300 0.00311100 +C -0.01128300 1.38311900 0.01091800 +C -1.21507300 2.07009500 0.03094500 +C -1.25166600 3.48176700 0.03880300 +C -2.47442200 4.20966200 0.05934700 +C -2.48242400 5.57716700 0.06657200 +C -1.26424900 6.31741600 0.05367500 +C -1.26773000 7.78813900 0.06125300 +C -2.31802400 8.57890400 0.08022200 +H -2.52243000 9.63805000 0.08854200 +C -0.06684700 5.62818500 0.03372200 +C -0.02347300 4.21318700 0.02580900 +C 1.19789300 3.48946100 0.00533200 +C 1.20924900 2.11928200 -0.00196300 +H 0.08332200 -2.30897900 -0.00942600 +H -2.14645700 1.51559000 0.04089500 +H -3.40906400 3.65871600 0.06938400 +H -3.42025800 6.12051300 0.08234700 +H -0.27600500 8.25563300 0.04948300 +H 0.86984100 6.17728200 0.02360000 +H 2.13289200 4.03965900 -0.00470100 +H 2.14566400 1.57534100 -0.01771300 +""", +) + +entry( + index = 398, + label = "C14H9_19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {8,S} {10,B} +4 C u0 p0 c0 {2,B} {9,S} {11,B} +5 C u1 p0 c0 {1,S} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {9,D} {13,S} +7 C u0 p0 c0 {1,S} {8,D} {17,S} +8 C u0 p0 c0 {3,S} {7,D} {18,S} +9 C u0 p0 c0 {4,S} {6,D} {22,S} +10 C u0 p0 c0 {3,B} {12,B} {19,S} +11 C u0 p0 c0 {4,B} {12,B} {21,S} +12 C u0 p0 c0 {10,B} {11,B} {20,S} +13 C u0 p0 c0 {6,S} {14,T} +14 C u0 p0 c0 {13,T} {23,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.772,0.114632,-7.12872e-05,9.226e-09,4.4973e-12,70808.3,47.2045], Tmin=(200,'K'), Tmax=(1071.68,'K')), + NASAPolynomial(coeffs=[18.5736,0.0555948,-2.79851e-05,6.75542e-09,-6.33942e-13,64190.9,-74.5691], Tmin=(1071.68,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (584.122,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 10, 'C#C': 1, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.09322500 -1.27258800 -0.21542200 +C 0.04905200 -0.07448400 -0.10628600 +C 0.00664700 1.35181000 0.01948600 +C -1.21715500 1.97995000 0.21762000 +C -1.28249500 3.47544300 0.15079800 +C -2.24538700 4.37268700 0.91320900 +C -1.58345000 5.43902400 1.40738600 +C 0.03375900 4.08972200 0.48742400 +C -0.13883400 5.29480600 1.16270200 +C 0.99500800 6.02443800 1.53345900 +C 2.25752400 5.47866300 1.25042000 +C 2.40735100 4.21658000 0.67907400 +C 1.26648800 3.46191500 0.31503400 +C 1.23512300 2.07197700 -0.03579100 +H 0.12974100 -2.32984900 -0.31094300 +H -2.12378500 1.39060000 0.27717500 +H -1.48958500 3.71422000 -0.91700300 +H -3.31717300 4.22468100 0.93206600 +H -2.03789700 6.27683200 1.92126700 +H 0.91497300 6.97442100 2.04977700 +H 3.14490100 6.03636800 1.52906900 +H 3.39834200 3.79321500 0.55583300 +H 2.15545700 1.52536700 -0.19913200 +""", +) + +entry( + index = 399, + label = "C14H9_20", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,B} {6,B} +2 C u0 p0 c0 {1,B} {8,B} {9,B} +3 C u0 p0 c0 {5,B} {7,B} {11,S} +4 C u0 p0 c0 {6,B} {10,B} {12,S} +5 C u0 p0 c0 {1,B} {3,B} {16,S} +6 C u0 p0 c0 {1,B} {4,B} {15,S} +7 C u0 p0 c0 {3,B} {8,B} {17,S} +8 C u0 p0 c0 {2,B} {7,B} {18,S} +9 C u0 p0 c0 {2,B} {10,B} {19,S} +10 C u0 p0 c0 {4,B} {9,B} {20,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,T} +13 C u1 p0 c0 {11,D} {22,S} +14 C u0 p0 c0 {12,T} {23,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.90526,0.129925,-0.000115284,5.17446e-08,-9.26667e-12,79836.1,47.3321], Tmin=(200,'K'), Tmax=(1318.56,'K')), + NASAPolynomial(coeffs=[21.653,0.0493574,-2.36304e-05,5.40467e-09,-4.8061e-13,72832.3,-88.1405], Tmin=(1318.56,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (659.45,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 8, 'C#C': 1, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 1, max scan energy: 22.32 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.00447200 -1.23764400 -0.00384800 +C -0.01067000 -0.03348600 0.00312400 +C -0.01432500 1.39380800 0.01113800 +C -1.20526700 2.10086600 0.03157300 +C -1.21771000 3.51557000 0.03972200 +C -2.42739100 4.25604900 0.06074500 +C -2.43184800 5.63656900 0.06868500 +C -3.70762500 6.36953500 0.09084200 +C -3.87296000 7.67359600 0.10121100 +H -4.69065200 8.37698800 0.11740900 +C -1.18524700 6.32758600 0.05516900 +C -0.00095800 5.64192800 0.03484700 +C 0.02508400 4.22161100 0.02648100 +C 1.23174600 3.47830200 0.00557300 +C 1.21951700 2.10724400 -0.00196400 +H 0.01447000 -2.29980900 -0.01002200 +H -2.14598600 1.56236700 0.04168200 +H -3.36801700 3.71397600 0.07089800 +H -4.60525500 5.73991800 0.09969700 +H -1.19221500 7.41152500 0.06129700 +H 0.94051000 6.18133400 0.02468500 +H 2.17604000 4.01235800 -0.00461200 +H 2.14597700 1.54661800 -0.01804400 +""", +) + +entry( + index = 400, + label = "C14H9_21", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {7,B} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {2,B} {8,B} {12,S} +5 C u0 p0 c0 {1,B} {9,B} {17,S} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 C u0 p0 c0 {2,B} {10,B} {20,S} +8 C u0 p0 c0 {4,B} {9,B} {15,S} +9 C u0 p0 c0 {5,B} {8,B} {16,S} +10 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,T} +13 C u1 p0 c0 {11,D} {22,S} +14 C u0 p0 c0 {12,T} {23,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.51454,0.128437,-0.000114361,5.18966e-08,-9.43692e-12,80470.1,45.7427], Tmin=(200,'K'), Tmax=(1293.86,'K')), + NASAPolynomial(coeffs=[20.5045,0.0510897,-2.46908e-05,5.6938e-09,-5.09614e-13,73995.9,-81.4053], Tmin=(1293.86,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (665.024,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 8, 'C#C': 1, 'C-H': 9} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [8, 9], dihedral: [7, 8, 9, 10], rotor symmetry: 1, max scan energy: 15.86 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.08876500 -1.24299500 -0.13793600 +C 0.03809800 -0.04106000 -0.07384700 +C -0.04143300 1.38195400 0.00283200 +C -1.28490100 1.99179600 0.04793700 +C -1.39117900 3.39003400 0.12423500 +C -0.26356400 4.17689400 0.15516800 +C 1.03321100 3.60854900 0.11168200 +C 2.23201800 4.40439000 0.14247300 +C 2.25178800 5.87554000 0.21995600 +C 1.27019400 6.74960100 0.27163000 +H 1.18525900 7.82428700 0.32809300 +C 3.45913600 3.76371700 0.09655800 +C 3.56594100 2.36332200 0.02028700 +C 2.43622900 1.58544000 -0.01064100 +C 1.15116900 2.18188700 0.03384300 +H 0.12817300 -2.30306200 -0.19428600 +H -2.17625200 1.37699300 0.02385600 +H -2.37259900 3.84890700 0.15863600 +H -0.35930500 5.25510100 0.21366500 +H 3.26776500 6.28973200 0.23489100 +H 4.36402000 4.36162300 0.11988300 +H 4.54667900 1.90289300 -0.01377100 +H 2.50897600 0.50677800 -0.06895700 +""", +) + +entry( + index = 401, + label = "C14H9_22", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {15,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {9,B} {10,S} +5 C u0 p0 c0 {3,B} {11,B} {13,S} +6 C u1 p0 c0 {1,S} {12,S} {16,S} +7 C u0 p0 c0 {1,S} {8,D} {17,S} +8 C u0 p0 c0 {3,S} {7,D} {22,S} +9 C u0 p0 c0 {4,B} {11,B} {19,S} +10 C u0 p0 c0 {4,S} {12,D} {20,S} +11 C u0 p0 c0 {5,B} {9,B} {18,S} +12 C u0 p0 c0 {6,S} {10,D} {21,S} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {23,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.74967,0.114434,-7.1117e-05,9.2532e-09,4.45343e-12,69676.3,47.1155], Tmin=(200,'K'), Tmax=(1071.71,'K')), + NASAPolynomial(coeffs=[18.4385,0.0557886,-2.80848e-05,6.77641e-09,-6.35403e-13,63103.8,-73.8351], Tmin=(1071.71,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (574.724,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 5, 'C#C': 1, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.01776600 -1.21271500 -0.11663000 +C -0.01730900 -0.00814300 -0.05805900 +C -0.02399000 1.41118000 0.01229900 +C 1.18795600 2.14736700 -0.00359600 +C 1.21490500 3.53392900 -0.03051200 +C -1.22566000 2.14837100 0.07199600 +C -1.16221300 3.53253200 0.16507400 +C 0.00882900 4.27750800 0.01214700 +C -0.15407400 5.67333000 -0.26508400 +C -1.44143300 6.18449300 -0.55962500 +C -2.59960400 5.45299100 -0.42703300 +C -2.53254000 4.11647300 0.25528600 +C -3.40451400 2.90253200 -0.02026800 +C -2.64514200 1.78701400 -0.03853500 +H -0.01317100 -2.27361800 -0.16769100 +H 2.11907800 1.59473100 -0.04393300 +H 2.16476100 4.04881900 -0.12663900 +H 0.71686200 6.30659600 -0.38860100 +H -1.51011800 7.20154200 -0.93281100 +H -3.56057100 5.88344400 -0.68434500 +H -2.72044100 4.32891400 1.33181000 +H -4.48546000 2.93509900 -0.06025000 +H -3.00928600 0.77240800 -0.13020800 +""", +) + +entry( + index = 402, + label = "C14H9_23", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,B} +2 C u0 p0 c0 {1,B} {4,B} {12,B} +3 C u0 p0 c0 {1,B} {5,B} {8,B} +4 C u0 p0 c0 {2,B} {6,B} {9,B} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {4,B} {5,B} {16,S} +7 C u0 p0 c0 {1,B} {10,B} {18,S} +8 C u0 p0 c0 {3,B} {11,B} {21,S} +9 C u0 p0 c0 {4,B} {13,B} {17,S} +10 C u0 p0 c0 {7,B} {11,B} {19,S} +11 C u0 p0 c0 {8,B} {10,B} {20,S} +12 C u0 p0 c0 {2,B} {14,B} {22,S} +13 C u0 p0 c0 {9,B} {14,B} {23,S} +14 C u1 p0 c0 {12,B} {13,B} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.91283,0.0984649,-3.47744e-05,-2.12905e-08,1.33959e-11,52239.1,43.4335], Tmin=(200,'K'), Tmax=(1064.2,'K')), + NASAPolynomial(coeffs=[15.4082,0.061051,-3.16654e-05,7.8504e-09,-7.53155e-13,46133.1,-60.3485], Tmin=(1064.2,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (430.043,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 7, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02096300 1.38966200 0.00706800 +C 1.19940800 2.14159900 0.00221400 +C 1.18914900 3.49793300 0.01102000 +C -0.04173600 4.23427100 0.02544700 +C -1.28072100 3.52771200 0.03069100 +C -2.48107200 4.29082100 0.04489800 +C -2.37798400 5.64665000 0.05261100 +C -1.20328700 6.38144900 0.04807400 +C -0.02806900 5.64846900 0.03430900 +C -1.27108400 2.07287800 0.02132000 +C -2.45144000 1.29652700 0.02569200 +C -2.40570800 -0.08257500 0.01647700 +C -1.17000100 -0.75176600 0.00236800 +C -0.00087700 -0.02293500 -0.00222700 +H 2.13850900 1.59850800 -0.00881800 +H 2.12038500 4.05456300 0.00714100 +H -3.44912200 3.80583300 0.04944700 +H -1.19344700 7.46511100 0.05478600 +H 0.92927200 6.16080600 0.03001400 +H -3.41788600 1.78381900 0.03650000 +H -3.32851900 -0.65150700 0.02019400 +H -1.13915600 -1.83534100 -0.00482500 +H 0.95924500 -0.52837700 -0.01320100 +""", +) + +entry( + index = 403, + label = "C14H9_24", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {9,B} +2 C u0 p0 c0 {1,B} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {5,B} {8,B} +4 C u0 p0 c0 {1,B} {6,B} {12,B} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {4,B} {5,B} {16,S} +7 C u0 p0 c0 {2,B} {10,B} {18,S} +8 C u0 p0 c0 {3,B} {11,B} {21,S} +9 C u0 p0 c0 {1,B} {13,B} {17,S} +10 C u0 p0 c0 {7,B} {11,B} {19,S} +11 C u0 p0 c0 {8,B} {10,B} {20,S} +12 C u0 p0 c0 {4,B} {14,B} {23,S} +13 C u0 p0 c0 {9,B} {14,B} {22,S} +14 C u1 p0 c0 {12,B} {13,B} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.91413,0.0985225,-3.49149e-05,-2.11806e-08,1.33688e-11,52358.4,43.4565], Tmin=(200,'K'), Tmax=(1063.92,'K')), + NASAPolynomial(coeffs=[15.4078,0.0610457,-3.1659e-05,7.84778e-09,-7.52803e-13,46256.6,-60.3117], Tmin=(1063.92,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (431.036,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 7, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.01951000 1.39215500 0.00693700 +C 1.20412100 2.13828800 0.00187600 +C 1.20242700 3.49484000 0.01074600 +C -0.02590900 4.23256200 0.02547500 +C -1.27221400 3.53862000 0.03098900 +C -2.46696200 4.29535700 0.04545600 +C -2.45263100 5.68258200 0.05439200 +C -1.21075300 6.29654600 0.04843500 +C -0.01388400 5.65462700 0.03465300 +C -1.26638000 2.08115000 0.02145700 +C -2.44749300 1.30536900 0.02596600 +C -2.40457100 -0.07405500 0.01666000 +C -1.17151800 -0.74751200 0.00230800 +C -0.00152500 -0.02046500 -0.00244000 +H 2.14061800 1.59034600 -0.00937100 +H 2.13551200 4.04811100 0.00673700 +H -3.42640900 3.79359900 0.04988900 +H -3.37775400 6.24723500 0.06552100 +H 0.93435500 6.18227100 0.03042500 +H -3.41405900 1.79202800 0.03697600 +H -3.32925300 -0.64009800 0.02051700 +H -1.14342100 -1.83110600 -0.00493500 +H 0.95802300 -0.52704000 -0.01360000 +""", +) + +entry( + index = 404, + label = "C14H9_25", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {7,B} {13,B} +4 C u0 p0 c0 {2,B} {8,B} {14,B} +5 C u0 p0 c0 {2,B} {9,B} {15,S} +6 C u0 p0 c0 {1,B} {11,B} {19,S} +7 C u0 p0 c0 {3,B} {12,B} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {18,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 C u0 p0 c0 {6,B} {12,B} {20,S} +12 C u0 p0 c0 {7,B} {11,B} {21,S} +13 C u0 p0 c0 {3,B} {14,B} {23,S} +14 C u1 p0 c0 {4,B} {13,B} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.90452,0.0983686,-3.46418e-05,-2.13753e-08,1.34192e-11,52118.9,43.4826], Tmin=(200,'K'), Tmax=(1063.95,'K')), + NASAPolynomial(coeffs=[15.377,0.0610698,-3.16709e-05,7.8513e-09,-7.5322e-13,46024.1,-60.0952], Tmin=(1063.95,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (429.048,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 9, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.01356000 1.37995100 0.00700800 +C 1.22206300 2.13045100 0.00210000 +C 1.13915200 3.46527000 0.01125400 +C -0.03687700 4.24860300 0.02535100 +C -1.27737400 3.53292900 0.03044700 +C -2.46481100 4.29712100 0.04437800 +C -2.43518400 5.67751300 0.05279100 +C -1.21101900 6.36738300 0.04766600 +C -0.02847600 5.66029600 0.03414900 +C -1.25980500 2.07412900 0.02110200 +C -2.44131700 1.29940600 0.02545600 +C -2.40215000 -0.08035800 0.01643800 +C -1.17041400 -0.75477200 0.00252100 +C 0.00283400 -0.03124400 -0.00210000 +H 2.16700900 1.59658600 -0.00875400 +H -3.42584500 3.79906200 0.04870200 +H -3.36618800 6.23290800 0.06348100 +H -1.19895300 7.45119400 0.05430700 +H 0.92651400 6.17231900 0.02993800 +H -3.40611900 1.78966800 0.03614100 +H -3.32779200 -0.64457500 0.02018500 +H -1.14342700 -1.83851600 -0.00451900 +H 0.96084900 -0.54031600 -0.01292200 +""", +) + +entry( + index = 405, + label = "C14H9_26", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {8,B} +4 C u0 p0 c0 {1,B} {9,B} {10,S} +5 C u0 p0 c0 {2,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {3,B} {6,B} {16,S} +8 C u0 p0 c0 {3,B} {12,B} {17,S} +9 C u0 p0 c0 {4,B} {12,B} {19,S} +10 C u0 p0 c0 {4,S} {11,D} {20,S} +11 C u0 p0 c0 {2,S} {10,D} {21,S} +12 C u0 p0 c0 {8,B} {9,B} {18,S} +13 C u0 p0 c0 {5,S} {14,D} {22,S} +14 C u1 p0 c0 {13,D} {23,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.63989,0.112839,-6.84854e-05,7.41037e-09,4.90878e-12,65139.3,46.1688], Tmin=(200,'K'), Tmax=(1071.91,'K')), + NASAPolynomial(coeffs=[17.9619,0.0564304,-2.86373e-05,6.93841e-09,-6.51262e-13,58689.2,-71.9266], Tmin=(1071.91,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (537.054,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 7, 'C-H': 9} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 21.68 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.01510100 0.93074900 0.00927000 +H -0.18325900 -0.12971300 0.00583500 +C 1.06510700 1.72394100 0.00011900 +C 1.06202500 3.19208300 0.00914300 +C -0.17405500 3.92356000 0.03075400 +C -0.23658000 5.29665800 0.03984800 +C 0.96408700 6.07024200 0.02777000 +C 1.09618300 7.48600500 0.03415800 +C 2.35420800 8.06203500 0.01993200 +C 3.54661600 7.28827200 -0.00117600 +C 3.44500200 5.91213400 -0.00770000 +C 4.38423400 4.78159700 -0.02756700 +C 3.67733900 3.61724400 -0.02470100 +C 2.23914400 3.92811500 -0.00269800 +C 2.15110800 5.34112200 0.00705200 +H 2.05417900 1.25415500 -0.01575400 +H -1.09331900 3.34848400 0.04020900 +H -1.20139400 5.79271900 0.05630100 +H 0.21193000 8.11432700 0.05009100 +H 2.43902900 9.14308700 0.02495600 +H 4.50811900 7.79083700 -0.01179100 +H 5.46226900 4.86719300 -0.04206500 +H 4.10683700 2.62514300 -0.03659600 +""", +) + +entry( + index = 406, + label = "C14H9_27", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {9,B} +2 C u0 p0 c0 {1,B} {7,B} {8,B} +3 C u0 p0 c0 {4,B} {5,B} {6,B} +4 C u0 p0 c0 {1,B} {3,B} {14,B} +5 C u0 p0 c0 {3,B} {12,B} {16,S} +6 C u0 p0 c0 {3,B} {7,B} {17,S} +7 C u0 p0 c0 {2,B} {6,B} {18,S} +8 C u0 p0 c0 {2,B} {10,B} {19,S} +9 C u0 p0 c0 {1,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {11,B} {20,S} +11 C u0 p0 c0 {9,B} {10,B} {21,S} +12 C u0 p0 c0 {5,B} {13,B} {15,S} +13 C u0 p0 c0 {12,B} {14,B} {23,S} +14 C u1 p0 c0 {4,B} {13,B} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {5,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 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.88094,0.0978884,-3.343e-05,-2.24205e-08,1.37228e-11,51581.9,43.2745], Tmin=(200,'K'), Tmax=(1064.22,'K')), + NASAPolynomial(coeffs=[15.2995,0.0612743,-3.18283e-05,7.90111e-09,-7.58845e-13,45490.3,-59.893], Tmin=(1064.22,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (424.591,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 9, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.05211400 1.36401700 0.00909500 +C 1.17190200 2.13604500 0.00207400 +C 2.41342900 1.45459700 -0.01383200 +C 2.44457100 0.07530500 -0.02150300 +C 1.25699500 -0.69244200 -0.01380800 +C 1.27832500 -2.12678700 -0.02180100 +C 0.12869300 -2.85055000 -0.01429500 +C -1.15801900 -2.21540100 0.00195000 +C -2.35391300 -2.96718800 0.00982600 +C -3.58313700 -2.34243000 0.02557000 +C -3.65724400 -0.93769700 0.03397600 +C -2.50361100 -0.18082500 0.02648500 +C -1.23465900 -0.79638700 0.01043400 +C -0.00885900 -0.02612200 0.00234300 +H 1.13206600 3.21962400 0.00815100 +H 3.33643900 2.02433500 -0.02000800 +H 3.39691000 -0.44386900 -0.03381900 +H 2.24154200 -2.62637400 -0.03414800 +H 0.16578200 -3.93494100 -0.02048500 +H -2.29043600 -4.05038800 0.00334700 +H -4.49311100 -2.93172200 0.03154100 +H -4.62483400 -0.44881600 0.04639600 +H -2.55794300 0.90210500 0.03283400 +""", +) + +entry( + index = 407, + label = "C14H9_28", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {6,B} {9,B} +3 C u0 p0 c0 {1,B} {8,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {11,S} +5 C u0 p0 c0 {6,B} {7,B} {13,S} +6 C u0 p0 c0 {2,B} {5,B} {15,S} +7 C u0 p0 c0 {4,B} {5,B} {21,S} +8 C u0 p0 c0 {3,B} {12,B} {16,S} +9 C u0 p0 c0 {2,B} {12,B} {18,S} +10 C u0 p0 c0 {3,S} {11,D} {19,S} +11 C u0 p0 c0 {4,S} {10,D} {20,S} +12 C u0 p0 c0 {8,B} {9,B} {17,S} +13 C u0 p0 c0 {5,S} {14,D} {22,S} +14 C u1 p0 c0 {13,D} {23,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.51043,0.111035,-6.57251e-05,5.65959e-09,5.33417e-12,65526,45.7018], Tmin=(200,'K'), Tmax=(1070.06,'K')), + NASAPolynomial(coeffs=[17.4428,0.0568224,-2.87725e-05,6.96114e-09,-6.52706e-13,59233.2,-69.147], Tmin=(1070.06,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (540.335,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-C': 9, 'C=C': 7} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 22.14 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +{'symbols': ('C', 'H', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), 'isotopes': (12, 1, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1, 1), 'coords': ((4.326462, 0.038582, -0.575302), (5.397032, -0.008603, -0.698463), (3.354775, -0.754207, -0.180783), (1.918331, -0.436778, -0.101511), (1.03423, -1.412126, 0.343396), (-0.36065, -1.145975, 0.434617), (-0.764419, 0.13174, 0.054769), (-2.096369, 0.600396, 0.069293), (-3.081599, -0.268506, 0.491327), (-2.707775, -1.583071, 0.887534), (-1.397101, -2.023085, 0.866084), (-2.038281, 1.992629, -0.409323), (-0.745416, 2.314447, -0.686227), (0.10957, 1.14867, -0.402893), (1.450443, 0.866269, -0.481597), (3.622542, -1.771461, 0.128609), (1.41661, -2.388572, 0.624087), (-4.126045, 0.022584, 0.528568), (-3.485165, -2.262815, 1.218555), (-1.159569, -3.034778, 1.177525), (-2.891938, 2.64746, -0.519949), (-0.393151, 3.268133, -1.05469), (2.176854, 1.596074, -0.822931))} +""", +) + +entry( + index = 408, + label = "C14H9_29", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,S} {9,B} +3 C u0 p0 c0 {1,B} {6,S} {7,B} +4 C u0 p0 c0 {1,B} {8,B} {10,B} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {3,B} {11,B} {16,S} +8 C u0 p0 c0 {4,B} {11,B} {18,S} +9 C u0 p0 c0 {2,B} {12,B} {19,S} +10 C u0 p0 c0 {4,B} {12,B} {21,S} +11 C u0 p0 c0 {7,B} {8,B} {17,S} +12 C u0 p0 c0 {9,B} {10,B} {20,S} +13 C u0 p0 c0 {5,S} {14,D} {22,S} +14 C u1 p0 c0 {13,D} {23,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.63567,0.11158,-6.44862e-05,3.17202e-09,6.36241e-12,66094.1,45.8689], Tmin=(200,'K'), Tmax=(1069.02,'K')), + NASAPolynomial(coeffs=[18.2929,0.055805,-2.83454e-05,6.90064e-09,-6.5231e-13,59476.7,-74.3007], Tmin=(1069.02,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (544.964,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-C': 9, 'C=C': 7} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 26.66 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +{'symbols': ('C', 'H', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), 'isotopes': (12, 1, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1, 1), 'coords': ((4.329774, -0.087634, -0.411592), (5.369506, -0.370912, -0.469859), (3.163936, -0.698209, -0.34013), (1.848579, -0.083325, -0.268111), (0.660654, -0.767616, -0.194884), (-0.44965, 0.182373, -0.136938), (-1.82466, 0.098792, -0.056857), (-2.581601, 1.303132, -0.021029), (-1.992845, 2.552731, -0.063334), (-0.5747, 2.669912, -0.146132), (0.137189, 1.470537, -0.179387), (1.543728, 1.368246, -0.260064), (2.275916, 2.534496, -0.310115), (1.583275, 3.777553, -0.278262), (0.206103, 3.859383, -0.199148), (3.163085, -1.79513, -0.332837), (0.562763, -1.845194, -0.182106), (-2.339067, -0.855679, -0.020801), (-3.661848, 1.23201, 0.041922), (-2.610068, 3.444411, -0.033522), (3.358148, 2.524067, -0.372641), (2.164261, 4.692293, -0.317906), (-0.279647, 4.829301, -0.177457))} +""", +) + +entry( + index = 409, + label = "C14H9_30", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {11,B} +3 C u0 p0 c0 {1,B} {7,B} {8,S} +4 C u0 p0 c0 {1,B} {9,S} {10,B} +5 C u0 p0 c0 {2,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {3,B} {6,B} {16,S} +8 C u0 p0 c0 {3,S} {9,D} {17,S} +9 C u0 p0 c0 {4,S} {8,D} {18,S} +10 C u0 p0 c0 {4,B} {12,B} {19,S} +11 C u0 p0 c0 {2,B} {12,B} {21,S} +12 C u0 p0 c0 {10,B} {11,B} {20,S} +13 C u0 p0 c0 {5,S} {14,D} {22,S} +14 C u1 p0 c0 {13,D} {23,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.42457,0.109447,-6.23533e-05,2.87332e-09,6.15769e-12,65630.9,45.7487], Tmin=(200,'K'), Tmax=(1067.97,'K')), + NASAPolynomial(coeffs=[17.1222,0.0572258,-2.90071e-05,7.0273e-09,-6.59852e-13,59404.4,-67.2229], Tmin=(1067.97,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (541.24,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 9, 'C-H': 9} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 19.12 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +{'symbols': ('C', 'H', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), 'isotopes': (12, 1, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1, 1), 'coords': ((0.490951, 3.675849, 0.171591), (0.996696, 4.628575, 0.210887), (0.839005, 2.406891, 0.181887), (-0.003067, 1.204331, 0.119787), (0.634471, -0.035081, 0.148082), (-0.045368, -1.27708, 0.095587), (-1.420029, -1.272938, 0.011343), (-2.477096, -2.290991, -0.062332), (-3.684468, -1.667337, -0.130925), (-3.473681, -0.210366, -0.105314), (-4.285552, 0.902114, -0.145402), (-3.677428, 2.18532, -0.096946), (-2.308208, 2.357059, -0.011505), (-1.442042, 1.227492, 0.031765), (-2.074041, -0.016334, -0.017813), (1.913212, 2.192534, 0.245864), (1.717448, -0.048887, 0.214359), (0.527465, -2.198009, 0.122688), (-2.311704, -3.359666, -0.061498), (-4.648534, -2.153387, -0.194264), (-5.365518, 0.822387, -0.212308), (-4.31415, 3.062551, -0.128345), (-1.892622, 3.357266, 0.022682))} +""", +) + +entry( + index = 410, + label = "C14H9_31", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {15,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,S} {6,B} +4 C u0 p0 c0 {2,B} {10,S} {14,B} +5 C u0 p0 c0 {3,S} {9,D} {11,S} +6 C u0 p0 c0 {3,B} {12,S} {13,B} +7 C u1 p0 c0 {1,S} {9,S} {16,S} +8 C u0 p0 c0 {1,S} {10,D} {17,S} +9 C u0 p0 c0 {5,D} {7,S} {18,S} +10 C u0 p0 c0 {4,S} {8,D} {23,S} +11 C u0 p0 c0 {5,S} {12,D} {19,S} +12 C u0 p0 c0 {6,S} {11,D} {20,S} +13 C u0 p0 c0 {6,B} {14,B} {21,S} +14 C u0 p0 c0 {4,B} {13,B} {22,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +23 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.64215,0.0927241,-2.07529e-05,-3.32764e-08,1.68311e-11,56216.5,41.8755], Tmin=(200,'K'), Tmax=(1071.57,'K')), + NASAPolynomial(coeffs=[14.9639,0.0623454,-3.29259e-05,8.32645e-09,-8.14092e-13,49985.6,-59.642], Tmin=(1071.57,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (463.189,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Spin multiplicity: 2 +External symmetry: -1.0 +Optical isomers: 2 + +Geometry: +C -0.75240700 -2.34404300 -0.13927100 +H -1.30818500 -3.24375900 -0.38267100 +C 0.62180500 -2.37531600 -0.18437000 +C 1.41501600 -1.21491600 0.08987000 +C 2.76526500 -0.80224100 -0.13906800 +C 2.83058600 0.59093300 -0.10320000 +C 1.49163400 1.13562300 0.13043100 +C 0.83264200 2.36379400 -0.02496200 +C -0.58142300 2.41395600 -0.08097000 +C -1.34193800 1.24374500 0.07214200 +C -2.70902100 0.81039900 -0.26710200 +C -2.81044300 -0.53893100 -0.20120700 +C -1.52714500 -1.14299000 0.38088900 +C -0.66249200 0.06284600 0.39325900 +C 0.68811600 0.00061700 0.33762500 +H 1.10646000 -3.29432500 -0.50015700 +H 3.59811400 -1.45361200 -0.36638700 +H 3.72569700 1.17258300 -0.28067900 +H 1.39044200 3.27770000 -0.20126300 +H -1.05919600 3.35837400 -0.31785900 +H -3.51225600 1.47367400 -0.56407400 +H -3.70936600 -1.10943500 -0.39655300 +H -1.79288600 -1.40206500 1.42525300 +""", +) + +entry( + index = 411, + label = "C14H9_32", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {7,B} {8,S} +3 C u0 p0 c0 {1,B} {9,S} {10,B} +4 C u0 p0 c0 {5,B} {6,B} {11,S} +5 C u0 p0 c0 {1,B} {4,B} {14,B} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {2,B} {6,B} {17,S} +8 C u0 p0 c0 {2,S} {9,D} {18,S} +9 C u0 p0 c0 {3,S} {8,D} {19,S} +10 C u0 p0 c0 {3,B} {12,B} {20,S} +11 C u0 p0 c0 {4,S} {13,D} {15,S} +12 C u0 p0 c0 {10,B} {14,B} {21,S} +13 C u0 p0 c0 {11,D} {22,S} {23,S} +14 C u1 p0 c0 {5,B} {12,B} +15 H u0 p0 c0 {11,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} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.16875,0.104433,-5.07937e-05,-6.99204e-09,9.09612e-12,66552.5,45.6379], Tmin=(200,'K'), Tmax=(1063.58,'K')), + NASAPolynomial(coeffs=[16.1589,0.0588762,-3.01122e-05,7.35414e-09,-6.95284e-13,60481.2,-61.8988], Tmin=(1063.58,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (548.992,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (552.912,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Spin multiplicity: 2 +External symmetry: -1.0 +Optical isomers: 1 + +Geometry: +C 3.70804500 0.82146900 -0.00000900 +H 4.78953600 0.89078700 -0.00001400 +C 3.10197000 -0.36993100 -0.00001500 +C 1.66388100 -0.64848700 -0.00001000 +C 1.24654900 -1.97901900 -0.00001600 +C -0.10958800 -2.39005800 -0.00001100 +C -1.09587500 -1.42833100 0.00000000 +C -2.56499800 -1.41729300 0.00000900 +C -2.99625800 -0.12664700 0.00001900 +C -1.82976900 0.77207900 0.00001900 +C -1.64799600 2.13907500 0.00002600 +C -0.31171400 2.64630300 0.00002200 +C 0.73319400 1.77063100 0.00001100 +C 0.64327100 0.36814700 0.00000200 +C -0.69039800 -0.07041000 0.00000700 +H 3.72609000 -1.26087800 -0.00002600 +H 2.01163100 -2.74826600 -0.00002500 +H -0.34209400 -3.44974200 -0.00001700 +H -3.19223200 -2.29815500 0.00000600 +H -4.02763600 0.19854700 0.00002700 +H -2.48218700 2.83320400 0.00003500 +H -0.14578100 3.71838200 0.00002800 +H 3.15481500 1.75397900 0.00000200 +""", +) + +entry( + index = 412, + label = "C14H9_33", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,B} {9,B} +3 C u0 p0 c0 {2,B} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {7,B} +5 C u0 p0 c0 {3,B} {8,S} {14,B} +6 C u0 p0 c0 {4,B} {10,B} {11,S} +7 C u0 p0 c0 {4,B} {12,S} {13,B} +8 C u1 p0 c0 {1,S} {5,S} {17,S} +9 C u0 p0 c0 {2,B} {10,B} {18,S} +10 C u0 p0 c0 {6,B} {9,B} {19,S} +11 C u0 p0 c0 {6,S} {12,D} {20,S} +12 C u0 p0 c0 {7,S} {11,D} {21,S} +13 C u0 p0 c0 {7,B} {14,B} {22,S} +14 C u0 p0 c0 {5,B} {13,B} {23,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.64867,0.0933286,-2.28894e-05,-3.12041e-08,1.62128e-11,48555,41.5575], Tmin=(200,'K'), Tmax=(1068.62,'K')), + NASAPolynomial(coeffs=[14.785,0.0623404,-3.27477e-05,8.23223e-09,-8.00305e-13,42444.9,-58.7527], Tmin=(1068.62,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (399.5,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Spin multiplicity: 2 +External symmetry: -1.0 +Optical isomers: 1 + +Geometry: +C -2.39382000 -1.38047200 -0.13535600 +H -3.09855600 -2.19640800 -0.23171100 +C -2.83234900 0.08911600 -0.11482400 +C -1.51672800 0.85116100 0.03406900 +C -1.08303800 2.17177600 0.12668400 +C 0.30921900 2.48092100 0.26400700 +C 1.26902900 1.46714900 0.30873400 +C 2.72828600 1.28568000 0.43208900 +C 3.02932000 -0.06199900 0.40420000 +C 1.79775700 -0.82959800 0.26261200 +C 1.36217800 -2.16781300 0.16911200 +C -0.00316500 -2.49600600 0.03342400 +C -1.01015300 -1.47826200 -0.01536800 +C -0.53197200 -0.13475100 0.08216500 +C 0.78435800 0.15659300 0.21196100 +H -3.37094700 0.35481400 -1.03358600 +H -3.52735600 0.28375100 0.71215300 +H -1.78623700 2.99755200 0.09729600 +H 0.59217900 3.52644100 0.33191900 +H 3.45683900 2.07951800 0.52967800 +H 4.02691400 -0.47366700 0.47682200 +H 2.07817300 -2.98329300 0.20006600 +H -0.27993100 -3.54220300 -0.03396000 +""", +) + +entry( + index = 413, + label = "C14H10_1", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {9,B} +3 C u0 p0 c0 {1,B} {6,B} {10,B} +4 C u0 p0 c0 {2,B} {7,B} {8,B} +5 C u0 p0 c0 {1,B} {12,B} {17,S} +6 C u0 p0 c0 {3,B} {7,B} {18,S} +7 C u0 p0 c0 {4,B} {6,B} {19,S} +8 C u0 p0 c0 {4,B} {13,B} {20,S} +9 C u0 p0 c0 {2,B} {14,B} {23,S} +10 C u0 p0 c0 {3,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {15,S} +12 C u0 p0 c0 {5,B} {11,B} {16,S} +13 C u0 p0 c0 {8,B} {14,B} {21,S} +14 C u0 p0 c0 {9,B} {13,B} {22,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.89133,0.097128,-2.55784e-05,-3.00537e-08,1.60478e-11,21091.8,42.0674], Tmin=(200,'K'), Tmax=(1063.31,'K')), + NASAPolynomial(coeffs=[14.4722,0.0655884,-3.40446e-05,8.45795e-09,-8.13496e-13,15064.3,-57.633], Tmin=(1063.31,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (171.05,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (582.013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 7, 'C-H': 10} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.06622200 1.38469600 0.01088300 +C 1.12915400 2.12322800 0.00367400 +C 2.34874200 1.47713800 -0.01189300 +C 2.43657200 0.06705100 -0.02103900 +C 1.22123400 -0.67611900 -0.01369100 +C 1.26512100 -2.10923000 -0.02248000 +C 2.44606500 -2.77624000 -0.03760400 +C 3.69603500 -2.07375300 -0.04548500 +C 4.92000400 -2.77894500 -0.06118100 +C 6.12568600 -2.11224200 -0.06891400 +C 6.14080100 -0.70724200 -0.06104100 +C 4.95778500 0.00356000 -0.04563700 +C 3.70478400 -0.64924100 -0.03736000 +C -0.01469400 0.00794700 0.00225700 +H -1.02160500 1.89683900 0.02319500 +H 1.09473400 3.20686000 0.01035000 +H 3.25141400 2.07416400 -0.01713200 +H 0.32583700 -2.65238400 -0.01657700 +H 2.46601300 -3.86106400 -0.04400500 +H 4.89394300 -3.86376100 -0.06707500 +H 7.05760100 -2.66594100 -0.08103900 +H 7.08653000 -0.17708500 -0.06715500 +H 5.00289500 1.08484100 -0.03991200 +H -0.93031800 -0.57447800 0.00773200 +""", +) + +entry( + index = 414, + label = "C14H10_2", + molecule = +""" +1 C u0 p0 c0 {2,B} {5,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {7,B} +3 C u0 p0 c0 {4,B} {8,B} {13,S} +4 C u0 p0 c0 {2,B} {3,B} {21,S} +5 C u0 p0 c0 {1,B} {8,B} {16,S} +6 C u0 p0 c0 {1,B} {9,B} {17,S} +7 C u0 p0 c0 {2,B} {10,B} {20,S} +8 C u0 p0 c0 {3,B} {5,B} {15,S} +9 C u0 p0 c0 {6,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {19,S} +11 C u0 p0 c0 {12,D} {14,S} {22,S} +12 C u0 p0 c0 {11,D} {23,S} {24,S} +13 C u0 p0 c0 {3,S} {14,T} +14 C u0 p0 c0 {11,S} {13,T} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.72454,0.119092,-8.27705e-05,2.25826e-08,-4.11699e-13,49834.9,49.1902], Tmin=(200,'K'), Tmax=(1099.96,'K')), + NASAPolynomial(coeffs=[17.0296,0.0600594,-2.96476e-05,6.97954e-09,-6.36858e-13,43834.6,-63.3546], Tmin=(1099.96,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (409.889,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (582.013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 8, 'C#C': 1, 'C-H': 10} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.13424700 1.38105900 0.01375700 +C 0.01048200 0.04919600 0.00159900 +C 1.25299600 -0.63168300 -0.01470600 +C 2.29393600 -1.25129800 -0.02863300 +C 3.52908100 -1.95520900 -0.04390400 +C 4.76176600 -1.23334100 -0.04656300 +C 5.95936900 -1.89616700 -0.06098300 +C 6.01480100 -3.31548800 -0.07379200 +C 7.23946500 -4.02887200 -0.08879000 +C 7.25327400 -5.40319900 -0.10087500 +C 6.03933500 -6.12957200 -0.09851000 +C 4.83570400 -5.46861100 -0.08415800 +C 4.78601600 -4.04892300 -0.07136400 +C 3.56147800 -3.34140400 -0.05631600 +H 0.72156000 2.04553700 0.01178700 +H -1.11885800 1.83202000 0.02596500 +H -0.87604600 -0.58122800 0.00409200 +H 4.72974700 -0.15076300 -0.03694700 +H 6.88911600 -1.33685100 -0.06285500 +H 8.16987400 -3.47058100 -0.09062400 +H 8.19656500 -5.93742300 -0.11231800 +H 6.06430200 -7.21336700 -0.10807600 +H 3.90367000 -6.02394600 -0.08229500 +H 2.63040500 -3.89668500 -0.05439400 +""", +) + +entry( + index = 415, + label = "C14H10_3", + molecule = +""" +1 C u0 p0 c0 {2,B} {4,B} {5,B} +2 C u0 p0 c0 {1,B} {3,B} {7,S} +3 C u0 p0 c0 {2,B} {11,B} {12,S} +4 C u0 p0 c0 {1,B} {6,S} {8,B} +5 C u0 p0 c0 {1,B} {9,B} {10,B} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {2,S} {6,D} {17,S} +8 C u0 p0 c0 {4,B} {13,B} {18,S} +9 C u0 p0 c0 {5,B} {13,B} {20,S} +10 C u0 p0 c0 {5,B} {11,B} {21,S} +11 C u0 p0 c0 {3,B} {10,B} {22,S} +12 C u0 p0 c0 {3,S} {14,D} {15,S} +13 C u0 p0 c0 {8,B} {9,B} {19,S} +14 C u0 p0 c0 {12,D} {23,S} {24,S} +15 H u0 p0 c0 {12,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 {13,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.56643,0.111342,-6.05875e-05,3.65636e-10,7.00157e-12,35600.8,45.5572], Tmin=(200,'K'), Tmax=(1064.76,'K')), + NASAPolynomial(coeffs=[16.5882,0.0610274,-3.0783e-05,7.42332e-09,-6.94181e-13,29443.1,-65.5908], Tmin=(1064.76,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (291.483,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (577.856,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 7, 'C-H': 10} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 17.30 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.19438500 1.39010200 0.00941000 +C 0.01588300 0.06980100 0.00112700 +C 1.30608500 -0.62677800 -0.01518600 +C 1.37038600 -2.01570800 -0.02818800 +C 2.64035300 -2.64014400 -0.04386900 +C 2.49511700 -4.04720100 -0.05539900 +C 1.04765700 -4.30276700 -0.04628700 +C 0.38731300 -3.11173000 -0.03029200 +C 3.64007900 -4.81702000 -0.07124900 +C 4.90336200 -4.16457000 -0.07530100 +C 5.02651300 -2.78655600 -0.06385400 +C 3.86204900 -1.97078500 -0.04741700 +C 3.78225100 -0.54566600 -0.03374300 +C 2.55755400 0.07993000 -0.01846100 +H 0.61067500 2.11565900 0.00444500 +H -1.20101200 1.79005100 0.02134300 +H -0.85388400 -0.58102900 0.00650800 +H 0.58796100 -5.28168700 -0.05147400 +H -0.68710500 -2.99331100 -0.02083600 +H 3.60029600 -5.90125300 -0.08060000 +H 5.80031500 -4.77384500 -0.08783500 +H 6.01056700 -2.32967300 -0.06747900 +H 4.69026200 0.04844300 -0.03522500 +H 2.53509700 1.16292900 -0.00792900 +""", +) + +entry( + index = 416, + label = "C14H10_4", + molecule = +""" +1 C u0 p0 c0 {2,B} {6,B} {7,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {4,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {3,B} {22,S} +5 C u0 p0 c0 {3,B} {6,B} {16,S} +6 C u0 p0 c0 {1,B} {5,B} {17,S} +7 C u0 p0 c0 {1,B} {10,B} {18,S} +8 C u0 p0 c0 {2,B} {11,B} {21,S} +9 C u0 p0 c0 {3,S} {12,D} {15,S} +10 C u0 p0 c0 {7,B} {11,B} {19,S} +11 C u0 p0 c0 {8,B} {10,B} {20,S} +12 C u0 p0 c0 {9,D} {13,S} {23,S} +13 C u0 p0 c0 {12,S} {14,T} +14 C u0 p0 c0 {13,T} {24,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.96461,0.12427,-9.51931e-05,3.33954e-08,-3.73082e-12,50277.9,48.5246], Tmin=(200,'K'), Tmax=(1135.19,'K')), + NASAPolynomial(coeffs=[18.6797,0.0571944,-2.80189e-05,6.54707e-09,-5.93204e-13,43863.5,-73.1523], Tmin=(1135.19,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (413.492,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (577.856,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 8, 'C#C': 1, 'C-H': 10} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 23.13 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.16282700 -1.31538400 -0.00543200 +C 0.10043600 -0.11100400 0.00235900 +C -0.01589500 1.30068300 0.01221900 +C 1.04096700 2.13839700 0.00145700 +C 1.00720900 3.59816700 0.01058800 +C -0.20884100 4.34619700 0.03081700 +C -0.19691500 5.71401700 0.03877300 +C 1.02400100 6.44291900 0.02733400 +C 1.06799200 7.85834500 0.03525900 +C 2.27123200 8.52450700 0.02377900 +C 3.48619900 7.80196200 0.00381700 +C 3.47650600 6.42788800 -0.00435100 +C 2.25161700 5.71048500 0.00712300 +C 2.20393900 4.29567300 -0.00085500 +H 0.22783000 -2.37547500 -0.01241300 +H -1.02959500 1.69041200 0.02961500 +H 2.03309600 1.69601000 -0.01572800 +H -1.15893000 3.82594900 0.04000900 +H -1.13181400 6.26468300 0.05417300 +H 0.13472100 8.41162300 0.05067500 +H 2.29270900 9.60838000 0.02999400 +H 4.42810100 8.33870900 -0.00513400 +H 4.40836200 5.87230100 -0.01979100 +H 3.14014800 3.74595700 -0.01647800 +""", +) + +entry( + index = 417, + label = "C14H10_5", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,B} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {6,B} +4 C u0 p0 c0 {2,B} {9,B} {16,S} +5 C u0 p0 c0 {3,B} {9,B} {18,S} +6 C u0 p0 c0 {3,B} {10,B} {19,S} +7 C u0 p0 c0 {1,B} {11,B} {22,S} +8 C u0 p0 c0 {2,S} {12,D} {15,S} +9 C u0 p0 c0 {4,B} {5,B} {17,S} +10 C u0 p0 c0 {6,B} {11,B} {20,S} +11 C u0 p0 c0 {7,B} {10,B} {21,S} +12 C u0 p0 c0 {8,D} {13,S} {23,S} +13 C u0 p0 c0 {12,S} {14,T} +14 C u0 p0 c0 {13,T} {24,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.05597,0.123584,-9.19149e-05,2.90906e-08,-2.03986e-12,51252.7,50.172], Tmin=(200,'K'), Tmax=(1103.12,'K')), + NASAPolynomial(coeffs=[18.8464,0.0566366,-2.77037e-05,6.49464e-09,-5.9259e-13,44779.2,-72.9289], Tmin=(1103.12,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (421.51,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (577.856,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C#C': 1, 'C-H': 10} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 14.16 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.05672700 -1.25041500 -0.02832200 +C 0.08991300 -0.04885100 -0.12323000 +C 0.09399500 1.36203300 -0.26152000 +C 1.06461000 2.16210800 0.22183700 +C 1.07561700 3.62675600 0.13755600 +C -0.11088400 4.34274500 0.17469100 +C -0.13052500 5.74937300 0.12106700 +C 1.04450200 6.45549200 0.04716800 +C 2.29033300 5.77946800 0.01290900 +C 3.51296600 6.49631000 -0.06750500 +C 4.71700700 5.83988100 -0.11919400 +C 4.74849500 4.42828800 -0.10083400 +C 3.58256900 3.70417700 -0.02270000 +C 2.31819100 4.34721900 0.05112800 +H 0.03485200 -2.30849100 0.06203700 +H -0.74152300 1.79162600 -0.80815800 +H 1.90402300 1.68678800 0.71835600 +H -1.04721000 3.80852600 0.28533800 +H -1.08057000 6.27021100 0.15839200 +H 1.03680300 7.53991200 0.01919600 +H 3.47648700 7.58044300 -0.09141000 +H 5.64338300 6.39951500 -0.18120500 +H 5.70029200 3.91198200 -0.15543400 +H 3.63363700 2.62310500 -0.03325100 +""", +) + +entry( + index = 418, + label = "C14H10_6", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {7,B} {13,S} +4 C u0 p0 c0 {1,B} {9,B} {18,S} +5 C u0 p0 c0 {2,B} {10,B} {19,S} +6 C u0 p0 c0 {2,B} {12,B} {23,S} +7 C u0 p0 c0 {3,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {4,B} {8,B} {17,S} +10 C u0 p0 c0 {5,B} {11,B} {20,S} +11 C u0 p0 c0 {10,B} {12,B} {21,S} +12 C u0 p0 c0 {6,B} {11,B} {22,S} +13 C u0 p0 c0 {3,S} {14,T} +14 C u0 p0 c0 {13,T} {24,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.83913,0.117822,-7.68942e-05,1.51547e-08,2.38534e-12,46696.7,50.3589], Tmin=(200,'K'), Tmax=(1078.05,'K')), + NASAPolynomial(coeffs=[17.6829,0.0589446,-2.93238e-05,6.98003e-09,-6.45173e-13,40406.1,-66.6434], Tmin=(1078.05,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (383.671,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (577.856,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C#C': 1, 'C-H': 10} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [8, 9], dihedral: [3, 8, 9, 10], rotor symmetry: 1, max scan energy: 22.98 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.24323200 -1.22422600 -0.09227900 +C -0.12372200 -0.02742500 -0.03584400 +C -0.04961800 1.39870100 0.01731800 +C -1.25407800 2.12438800 0.03981600 +C -1.25530000 3.51191700 0.04600400 +C -0.04482900 4.20124500 0.02628500 +C 1.15321100 3.49543600 0.00640400 +C 1.18394900 2.09509300 0.00616200 +C 2.49998600 1.40097900 -0.00997400 +C 2.81968700 0.41795800 0.93591500 +C 4.07135100 -0.19014100 0.93249700 +C 5.02448200 0.16743400 -0.01908000 +C 4.71844900 1.14152000 -0.96644400 +C 3.46872200 1.75495000 -0.95924200 +H -0.32901000 -2.28167100 -0.14321000 +H -2.18799600 1.57555400 0.04229300 +H -2.19504100 4.05169700 0.06436700 +H -0.03228000 5.28525800 0.03421600 +H 2.09364900 4.03443200 0.01205600 +H 2.08783400 0.13872600 1.68368100 +H 4.30385400 -0.94286600 1.67765700 +H 5.99804600 -0.30977100 -0.02211600 +H 5.45099900 1.42190100 -1.71520400 +H 3.23068500 2.50269100 -1.70755900 +""", +) + +entry( + index = 419, + label = "C14H10_7", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {7,B} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {17,S} +5 C u0 p0 c0 {2,B} {9,B} {18,S} +6 C u0 p0 c0 {1,B} {10,B} {21,S} +7 C u0 p0 c0 {3,B} {8,B} {15,S} +8 C u0 p0 c0 {4,B} {7,B} {16,S} +9 C u0 p0 c0 {5,B} {10,B} {19,S} +10 C u0 p0 c0 {6,B} {9,B} {20,S} +11 C u0 p0 c0 {12,D} {14,S} {22,S} +12 C u0 p0 c0 {11,D} {23,S} {24,S} +13 C u0 p0 c0 {3,S} {14,T} +14 C u0 p0 c0 {11,S} {13,T} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.71821,0.118809,-8.19841e-05,2.18109e-08,-1.55694e-13,49576.1,49.1228], Tmin=(200,'K'), Tmax=(1097.73,'K')), + NASAPolynomial(coeffs=[16.9785,0.0601537,-2.97169e-05,7.00155e-09,-6.39372e-13,43583.2,-63.1741], Tmin=(1097.73,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (407.735,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (582.013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C#C': 1, 'C-H': 10} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.08474600 1.37109400 0.01190400 +C 0.04370300 0.03741200 -0.00002000 +C 1.27784300 -0.65817200 -0.01529100 +C 2.31682200 -1.28197300 -0.02846200 +C 3.54914600 -1.98959800 -0.04369800 +C 4.74736200 -1.28760600 -0.04572600 +C 5.98389100 -1.95894500 -0.06067800 +C 6.02983000 -3.33232800 -0.07372200 +C 4.83545900 -4.09744700 -0.07230600 +C 4.86038500 -5.51687200 -0.08567200 +C 3.69568200 -6.24371900 -0.08411500 +C 2.44792100 -5.58071300 -0.06912100 +C 2.38832100 -4.20754300 -0.05597900 +C 3.57160600 -3.42797100 -0.05716500 +H 0.77914800 2.02497300 0.01053100 +H -1.06376800 1.83402400 0.02331000 +H -0.85087400 -0.58155900 0.00186000 +H 4.72034300 -0.20487600 -0.03561000 +H 6.90137200 -1.38166600 -0.06188900 +H 6.98260900 -3.85091800 -0.08535700 +H 5.82195800 -6.01932000 -0.09722700 +H 3.72913300 -7.32730600 -0.09434100 +H 1.53237400 -6.16145600 -0.06796400 +H 1.43147200 -3.70003700 -0.04446400 +""", +) + +entry( + index = 420, + label = "C14H10_8", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {13,S} +5 C u0 p0 c0 {2,B} {9,B} {17,S} +6 C u0 p0 c0 {2,B} {10,B} {18,S} +7 C u0 p0 c0 {3,B} {10,B} {20,S} +8 C u0 p0 c0 {4,B} {9,B} {15,S} +9 C u0 p0 c0 {5,B} {8,B} {16,S} +10 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {3,S} {12,D} {21,S} +12 C u0 p0 c0 {11,D} {22,S} {23,S} +13 C u0 p0 c0 {4,S} {14,T} +14 C u0 p0 c0 {13,T} {24,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.0117,0.123643,-9.20369e-05,2.97483e-08,-2.39707e-12,53254,48.718], Tmin=(200,'K'), Tmax=(1110.63,'K')), + NASAPolynomial(coeffs=[18.4968,0.057682,-2.82143e-05,6.60293e-09,-6.00635e-13,46878.4,-72.3574], Tmin=(1110.63,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (438.186,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (582.013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C#C': 1, 'C-H': 10} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.36095600 -1.18846500 -0.59981200 +C -0.13479000 -0.01372700 -0.45626600 +C -0.02250000 1.40549900 -0.32165600 +C -1.22192400 2.10599000 -0.39362100 +C -1.26703600 3.50721300 -0.33872500 +C -0.09876800 4.21611500 -0.22991300 +C 1.15266000 3.55489100 -0.14829300 +C 2.33998700 4.32583800 -0.05938400 +C 3.56334800 3.71672900 0.02297800 +C 3.64000600 2.31270200 0.04555800 +C 2.51777200 1.50342800 -0.04122500 +C 2.71930600 0.04146600 0.05691600 +C 3.69834200 -0.62995600 -0.55179500 +C 1.22125800 2.11834600 -0.16281500 +H -0.51884900 -2.23111700 -0.72685400 +H -2.13862200 1.54143900 -0.51010300 +H -2.22162500 4.01685200 -0.39817900 +H -0.11078200 5.30049600 -0.20732200 +H 2.25531300 5.40708500 -0.05326900 +H 4.47052600 4.30562100 0.09666100 +H 4.60533000 1.83870100 0.17497700 +H 2.03068000 -0.50326500 0.69105600 +H 3.82469900 -1.69549400 -0.39920500 +H 4.38821600 -0.14718600 -1.23592100 +""", +) + +entry( + index = 421, + label = "C14H10_9", + molecule = +""" +1 C u0 p0 c0 {2,B} {6,B} {7,B} +2 C u0 p0 c0 {1,B} {5,B} {8,B} +3 C u0 p0 c0 {4,B} {5,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {3,B} {20,S} +6 C u0 p0 c0 {1,B} {4,B} {15,S} +7 C u0 p0 c0 {1,B} {9,B} {16,S} +8 C u0 p0 c0 {2,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 C u0 p0 c0 {3,S} {12,D} {21,S} +12 C u0 p0 c0 {11,D} {22,S} {23,S} +13 C u0 p0 c0 {4,S} {14,T} +14 C u0 p0 c0 {13,T} {24,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.19919,0.127009,-0.000100179,3.65536e-08,-4.38963e-12,50635.4,49.9524], Tmin=(200,'K'), Tmax=(1127.43,'K')), + NASAPolynomial(coeffs=[19.7182,0.0552226,-2.67812e-05,6.22615e-09,-5.63806e-13,43960.7,-77.9322], Tmin=(1127.43,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (416.338,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (577.856,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 8, 'C#C': 1, 'C-H': 10} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [12, 13], dihedral: [3, 12, 13, 14], rotor symmetry: 1, max scan energy: 17.27 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.05169800 -1.17346400 0.03247800 +C 0.05401000 0.03103700 0.01444200 +C 0.03831800 1.45897000 -0.00763500 +C -1.17483100 2.12041800 0.07081000 +C -1.25478100 3.53076100 0.05929200 +C -2.49170300 4.22294500 0.13785100 +C -2.52886500 5.59549300 0.11414700 +C -1.33006200 6.34094200 0.00844100 +C -0.11771600 5.70026900 -0.07029400 +C -0.04308300 4.28281300 -0.04407200 +C 1.18614900 3.58797100 -0.12568500 +C 1.26454300 2.20966200 -0.09752000 +C 2.55295000 1.50124100 -0.17499200 +C 3.73945800 1.98640100 0.19804900 +H 0.04771100 -2.23553900 0.05304700 +H -2.08739700 1.54011800 0.14459200 +H -3.40874400 3.64869300 0.21708200 +H -3.47830400 6.11511300 0.17538100 +H -1.37423200 7.42401900 -0.01036100 +H 0.80125000 6.27118500 -0.15187000 +H 2.09601500 4.16748300 -0.23655800 +H 2.50274500 0.48470800 -0.55319900 +H 3.85494200 2.97305900 0.63378300 +H 4.64062700 1.39460300 0.09119100 +""", +) + +entry( + index = 422, + label = "C14H10_10", + molecule = +""" +1 C u0 p0 c0 {4,B} {5,B} {7,B} +2 C u0 p0 c0 {3,B} {5,B} {8,B} +3 C u0 p0 c0 {2,B} {6,B} {9,B} +4 C u0 p0 c0 {1,B} {6,B} {10,B} +5 C u0 p0 c0 {1,B} {2,B} {18,S} +6 C u0 p0 c0 {3,B} {4,B} {23,S} +7 C u0 p0 c0 {1,B} {12,B} {17,S} +8 C u0 p0 c0 {2,B} {13,B} {19,S} +9 C u0 p0 c0 {3,B} {14,B} {22,S} +10 C u0 p0 c0 {4,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {15,S} +12 C u0 p0 c0 {7,B} {11,B} {16,S} +13 C u0 p0 c0 {8,B} {14,B} {20,S} +14 C u0 p0 c0 {9,B} {13,B} {21,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {13,S} +21 H u0 p0 c0 {14,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.93233,0.097795,-2.69019e-05,-2.90434e-08,1.57749e-11,23896.8,41.3494], Tmin=(200,'K'), Tmax=(1063.16,'K')), + NASAPolynomial(coeffs=[14.6118,0.0653963,-3.39178e-05,8.41907e-09,-8.09111e-13,17841.7,-59.1837], Tmin=(1063.16,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (194.355,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (582.013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 9, 'C-H': 10} + +External symmetry: 4, optical isomers: 1 + +Geometry: +C -0.05967400 1.39399800 0.01024900 +C 1.14167400 2.15953300 0.00260800 +C 2.35870200 1.53813400 -0.01224500 +C 2.45665000 0.11288300 -0.02048100 +C 3.68665400 -0.55205200 -0.03568900 +C 3.76963100 -1.94777100 -0.04363500 +C 5.02007100 -2.63880200 -0.05918700 +C 5.06897400 -4.00443000 -0.06664200 +C 3.86762600 -4.76996500 -0.05900100 +C 2.65059900 -4.14856700 -0.04414800 +C 2.55265100 -2.72331500 -0.03591100 +C 1.32264600 -2.05838100 -0.02070200 +C 1.23967000 -0.66266200 -0.01275700 +C -0.01077000 0.02837000 0.00279400 +H -1.01589600 1.90485500 0.02208900 +H 1.08265200 3.24209600 0.00864200 +H 3.27440400 2.12026600 -0.01811200 +H 4.60247600 0.03150700 -0.04155500 +H 5.93459100 -2.05476100 -0.06503400 +H 6.02519700 -4.51528700 -0.07848400 +H 3.92664900 -5.85252900 -0.06503600 +H 1.73489700 -4.73069900 -0.03828000 +H 0.40682400 -2.64193900 -0.01483700 +H -0.92529000 -0.55567200 0.00864200 +""", +) + +entry( + index = 423, + label = "C14H10_11", + molecule = +""" +1 C u0 p0 c0 {2,B} {4,B} {8,B} +2 C u0 p0 c0 {1,B} {6,B} {7,B} +3 C u0 p0 c0 {4,B} {5,B} {9,S} +4 C u0 p0 c0 {1,B} {3,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {16,S} +6 C u0 p0 c0 {2,B} {5,B} {17,S} +7 C u0 p0 c0 {2,B} {10,B} {18,S} +8 C u0 p0 c0 {1,B} {11,B} {21,S} +9 C u0 p0 c0 {3,S} {12,D} {15,S} +10 C u0 p0 c0 {7,B} {11,B} {19,S} +11 C u0 p0 c0 {8,B} {10,B} {20,S} +12 C u0 p0 c0 {9,D} {22,S} {23,S} +13 C u0 p0 c0 {4,S} {14,T} +14 C u0 p0 c0 {13,T} {24,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.36417,0.12703,-9.66082e-05,3.11986e-08,-2.27187e-12,50172.3,48.919], Tmin=(200,'K'), Tmax=(1099,'K')), + NASAPolynomial(coeffs=[20.2733,0.0547972,-2.67898e-05,6.29843e-09,-5.77713e-13,43264.2,-82.9785], Tmin=(1099,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (412.352,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (577.856,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C#C': 1, 'C-H': 10} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 3, max scan energy: 19.38 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.37878300 3.13800100 0.01672500 +C -1.04768500 1.97908800 0.00929900 +C -0.63137900 0.61403100 0.00092100 +C -1.57568300 -0.42128800 -0.00641700 +C -3.01244900 -0.11745400 -0.00407400 +C -4.01935600 -0.99281200 -0.08810900 +C -1.10900300 -1.76452400 -0.01288200 +C 0.22419100 -2.06454200 -0.01655700 +C 1.20582600 -1.03893700 -0.01291900 +C 2.59209000 -1.33074400 -0.01635100 +C 3.52502200 -0.32163000 -0.01119500 +C 3.10411700 1.02562900 -0.00195900 +C 1.76518400 1.34037000 0.00196900 +C 0.77790700 0.32275300 -0.00314200 +H -1.67723700 4.15757700 0.02243500 +H -3.25786600 0.93657500 0.06945200 +H -3.87298300 -2.06326300 -0.17509900 +H -5.04705900 -0.65045900 -0.07617700 +H -1.83175700 -2.57054300 -0.00832800 +H 0.55005800 -3.09945500 -0.01957700 +H 2.90500900 -2.36961400 -0.02340400 +H 4.58341800 -0.55615800 -0.01432700 +H 3.84357200 1.81850800 0.00198400 +H 1.44804400 2.37549400 0.00893400 +""", +) + +entry( + index = 424, + label = "C14H10_12", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,B} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {5,B} {6,B} +4 C u0 p0 c0 {2,B} {8,B} {13,S} +5 C u0 p0 c0 {3,B} {8,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {17,S} +7 C u0 p0 c0 {1,B} {10,B} {20,S} +8 C u0 p0 c0 {4,B} {5,B} {15,S} +9 C u0 p0 c0 {6,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {19,S} +11 C u0 p0 c0 {2,S} {12,D} {21,S} +12 C u0 p0 c0 {11,D} {22,S} {23,S} +13 C u0 p0 c0 {4,S} {14,T} +14 C u0 p0 c0 {13,T} {24,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.91442,0.127154,-0.000105902,4.48357e-08,-7.61051e-12,51645.4,48.706], Tmin=(200,'K'), Tmax=(1379.56,'K')), + NASAPolynomial(coeffs=[20.9229,0.0522387,-2.44459e-05,5.47231e-09,-4.77147e-13,44516.6,-84.2574], Tmin=(1379.56,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (424.96,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (577.856,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 6, 'C#C': 1, 'C-H': 10} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [12, 13], dihedral: [3, 12, 13, 14], rotor symmetry: 1, max scan energy: 12.85 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.21106600 -1.22381200 0.01239700 +C -0.06772600 -0.02813200 0.04008300 +C -0.00688400 1.39902700 0.06106500 +C -1.25305300 2.09319900 0.03677100 +C -1.30268400 3.45744300 -0.00025600 +C -0.10928900 4.22407900 -0.00315100 +C -0.14068600 5.64090900 -0.03378400 +C 1.02002000 6.37492000 -0.01810700 +C 2.26663000 5.71521200 0.03987300 +C 2.32966100 4.34223000 0.07029200 +C 1.15111400 3.54782200 0.03518500 +C 1.19526500 2.11227900 0.06058600 +C 2.50960000 1.43686700 0.03500500 +C 2.89066400 0.42394300 0.81249200 +H -0.31222300 -2.28088300 -0.01095000 +H -2.16359300 1.50703700 0.03434400 +H -2.25821000 3.96997600 -0.02826700 +H -1.10480300 6.13748700 -0.06632100 +H 0.98271600 7.45809100 -0.04152900 +H 3.18109300 6.29697000 0.06830900 +H 3.29466700 3.85783400 0.14106900 +H 3.22128200 1.82792900 -0.68812500 +H 3.87713900 -0.01387000 0.71007900 +H 2.24136600 0.00061200 1.56893000 +""", +) + +entry( + index = 425, + label = "C14H10_13", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,S} {6,B} +3 C u0 p0 c0 {1,B} {7,B} {8,B} +4 C u0 p0 c0 {1,B} {9,B} {10,S} +5 C u0 p0 c0 {2,S} {12,D} {17,S} +6 C u0 p0 c0 {2,B} {13,B} {18,S} +7 C u0 p0 c0 {3,B} {13,B} {20,S} +8 C u0 p0 c0 {3,B} {14,B} {21,S} +9 C u0 p0 c0 {4,B} {14,B} {23,S} +10 C u0 p0 c0 {4,S} {11,D} {24,S} +11 C u0 p0 c0 {10,D} {12,S} {15,S} +12 C u0 p0 c0 {5,D} {11,S} {16,S} +13 C u0 p0 c0 {6,B} {7,B} {19,S} +14 C u0 p0 c0 {8,B} {9,B} {22,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {13,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {14,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.95056,0.0987506,-3.00319e-05,-2.59952e-08,1.4835e-11,34310.8,42.4202], Tmin=(200,'K'), Tmax=(1060.62,'K')), + NASAPolynomial(coeffs=[14.4448,0.0653665,-3.37196e-05,8.31753e-09,-7.94357e-13,28384.3,-56.9526], Tmin=(1060.62,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (280.954,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (582.013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 9, 'C-H': 10} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.05054000 1.36495100 0.01087500 +C 1.05837600 2.28349800 0.00480700 +C 2.37275900 1.99121900 -0.01006300 +C 3.09508000 0.71992700 -0.02426600 +C 4.48155500 0.85751900 -0.03693600 +C 5.35710600 -0.23569000 -0.05156400 +C 4.84314600 -1.50323900 -0.05378600 +C 3.44005300 -1.72087900 -0.04149700 +C 2.96516700 -3.05896400 -0.04472500 +C 1.62410000 -3.32800600 -0.03351300 +C 0.71285100 -2.26429100 -0.01842900 +C 1.10608000 -0.92759000 -0.01428200 +C -0.00823600 0.01905800 0.00258000 +C 2.52019800 -0.61040800 -0.02622800 +H -1.03708500 1.81835500 0.02364500 +H 0.79671700 3.33731000 0.01327700 +H 3.04024500 2.84816300 -0.01198000 +H 4.89544100 1.85938600 -0.03525600 +H 6.42848000 -0.07059900 -0.06095500 +H 5.49658400 -2.36867100 -0.06503500 +H 3.69384200 -3.86203300 -0.05635000 +H 1.26234400 -4.34993000 -0.03611000 +H -0.34849600 -2.48469600 -0.00941100 +H -0.97457900 -0.47688100 0.00961100 +""", +) + +entry( + index = 426, + label = "C14H11_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,B} {7,B} +2 C u0 p0 c0 {1,B} {6,B} {8,B} +3 C u0 p0 c0 {4,B} {6,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {1,B} {4,B} {15,S} +6 C u0 p0 c0 {2,B} {3,B} {20,S} +7 C u0 p0 c0 {1,B} {9,B} {16,S} +8 C u0 p0 c0 {2,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,D} {22,S} +13 C u0 p0 c0 {11,D} {23,S} {24,S} +14 C u1 p0 c0 {12,D} {25,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.31984,0.1286,-9.76148e-05,3.3269e-08,-3.34983e-12,60147.8,51.2973], Tmin=(200,'K'), Tmax=(1124.78,'K')), + NASAPolynomial(coeffs=[19.2302,0.0592325,-2.90296e-05,6.79714e-09,-6.17543e-13,53490.4,-75.0733], Tmin=(1124.78,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (495.363,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 7, 'C-H': 11} +1D rotors: +pivots: [3, 11], dihedral: [4, 3, 11, 13], rotor symmetry: 1, max scan energy: 22.90 kJ/mol +pivots: [4, 12], dihedral: [3, 4, 12, 14], rotor symmetry: 1, max scan energy: 18.77 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.04372900 0.94766400 0.38897200 +C 1.17758300 -0.46848000 0.51657600 +C -0.97238100 -0.78651700 -0.62303200 +C -1.10957600 0.64186700 -0.74500500 +C -0.10932600 1.45828000 -0.25029200 +C 0.15513600 -1.29490700 -0.00956200 +C 2.06768300 1.78484700 0.90346000 +C 2.33302200 -0.99432900 1.14987000 +C 3.17309400 1.24524000 1.51547300 +C 3.30723400 -0.15783500 1.63942800 +C -1.98694800 -1.70326600 -1.17437500 +C -2.28741500 1.28593300 -1.34816000 +C -2.41704400 -2.81992300 -0.58215300 +C -3.42446100 0.74142700 -1.72379400 +H -0.21462300 2.53518300 -0.34084300 +H 1.96346100 2.86055900 0.80649500 +H 3.94940200 1.89361200 1.90579600 +H 4.18526900 -0.57060400 2.12326700 +H 2.43517400 -2.07050900 1.24308300 +H 0.28049100 -2.37076300 0.04687100 +H -2.39921700 -1.43099900 -2.14267300 +H -2.18764500 2.37146100 -1.46972700 +H -2.07587500 -3.11285700 0.40525900 +H -3.14107600 -3.46691700 -1.06336000 +H -4.35388300 1.08178400 -2.15433900 +""", +) + +entry( + index = 427, + label = "C14H11_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {4,B} {7,B} +4 C u0 p0 c0 {3,B} {8,B} {13,S} +5 C u1 p0 c0 {1,S} {9,S} {17,S} +6 C u0 p0 c0 {2,D} {12,S} {22,S} +7 C u0 p0 c0 {3,B} {11,B} {21,S} +8 C u0 p0 c0 {4,B} {10,B} {18,S} +9 C u0 p0 c0 {5,S} {12,D} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {19,S} +11 C u0 p0 c0 {7,B} {10,B} {20,S} +12 C u0 p0 c0 {6,S} {9,D} {23,S} +13 C u0 p0 c0 {4,S} {14,T} +14 C u0 p0 c0 {13,T} {25,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.17119,0.125747,-9.09972e-05,2.77437e-08,-1.69128e-12,61190.6,52.7899], Tmin=(200,'K'), Tmax=(1106.67,'K')), + NASAPolynomial(coeffs=[18.2057,0.0609457,-2.9857e-05,6.99231e-09,-6.36002e-13,54810.5,-67.8078], Tmin=(1106.67,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (504.091,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (602.799,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 9, 'C#C': 1, 'C-H': 11} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [8, 9], dihedral: [3, 8, 9, 10], rotor symmetry: 1, max scan energy: 10.15 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.31274700 -1.18260300 0.62989400 +C -0.13931700 -0.00359600 0.45237800 +C -0.04135600 1.40318500 0.22223300 +C -1.24660600 2.12723300 0.22095800 +C -1.27885500 3.48228400 -0.07327200 +C -0.08972000 4.13843500 -0.38517500 +C 1.10917600 3.43939100 -0.38659100 +C 1.18624200 2.07009900 -0.06534400 +C 2.49660600 1.40171200 -0.05568700 +C 2.82215300 0.41713900 0.85640800 +C 4.06853200 -0.22779200 0.86160600 +C 5.05008000 0.09927800 -0.11337700 +C 4.81599500 1.06775400 -1.03444500 +H 5.56930600 1.32151600 -1.77284500 +C 3.53586400 1.84877000 -1.06405500 +H -0.44068900 -2.22549000 0.78522000 +H -2.16384100 1.59416800 0.43986200 +H -2.22130400 4.01719000 -0.06910400 +H -0.09431000 5.19655200 -0.62182400 +H 2.02065500 3.97735900 -0.61381000 +H 2.09438200 0.13403400 1.60543300 +H 4.27822200 -0.98300600 1.60907600 +H 5.99598200 -0.43242200 -0.11475000 +H 3.10104400 1.82155700 -2.07623400 +H 3.77900700 2.91624500 -0.91855600 +""", +) + +entry( + index = 428, + label = "C14H11_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {15,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {9,S} {10,B} +5 C u0 p0 c0 {3,B} {11,B} {13,S} +6 C u1 p0 c0 {1,S} {12,S} {16,S} +7 C u0 p0 c0 {1,S} {8,D} {17,S} +8 C u0 p0 c0 {3,S} {7,D} {19,S} +9 C u0 p0 c0 {4,S} {12,D} {21,S} +10 C u0 p0 c0 {4,B} {11,B} {22,S} +11 C u0 p0 c0 {5,B} {10,B} {23,S} +12 C u0 p0 c0 {6,S} {9,D} {20,S} +13 C u0 p0 c0 {5,S} {14,D} {18,S} +14 C u0 p0 c0 {13,D} {24,S} {25,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.70549,0.11145,-5.2418e-05,-8.89446e-09,1.01048e-11,49462.1,48.0942], Tmin=(200,'K'), Tmax=(1060.46,'K')), + NASAPolynomial(coeffs=[16.3857,0.0647265,-3.27679e-05,7.94657e-09,-7.47831e-13,43142.7,-63.6006], Tmin=(1060.46,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (406.613,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (602.799,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 10, 'C-H': 11} +1D rotors: +pivots: [5, 13], dihedral: [3, 5, 13, 14], rotor symmetry: 1, max scan energy: 18.27 kJ/mol +* Invalidated! pivots: [13, 14], dihedral: [5, 13, 14, 24], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.71086300 -1.26419500 0.30977000 +C 0.74586300 -0.12777900 0.23982900 +C -0.56252300 -0.57483400 0.39379500 +C 1.09183200 1.17820200 -0.10934500 +C -1.62342000 0.35709900 0.39180100 +C 2.89260700 -1.03345000 -0.58857900 +C 0.77705200 -2.46143900 0.29955500 +C -0.50017200 -2.04660800 0.42892100 +C 2.41526300 1.37946200 -0.61386100 +C 0.03061100 2.11980200 -0.09116600 +C -1.26557500 1.71310200 0.17820700 +C 3.22907600 0.25935900 -0.91552600 +C -3.00606800 -0.08007500 0.58050900 +C -4.11767800 0.66308000 0.50222500 +H 2.12653400 -1.26928100 1.34277700 +H 3.53919700 -1.86090500 -0.85763700 +H 1.11443700 -3.48960000 0.31666400 +H -3.12627900 -1.13537500 0.81065600 +H -1.35556400 -2.70167200 0.53040600 +H 4.15421000 0.43447700 -1.45584900 +H 2.74206900 2.37311100 -0.89826600 +H 0.22912800 3.16072500 -0.32425800 +H -2.04669000 2.46428900 0.18811400 +H -5.09218400 0.22093200 0.66959000 +H -4.10259200 1.72157200 0.26906800 +""", +) + +entry( + index = 429, + label = "C14H11_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {8,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {2,B} {9,B} {18,S} +7 C u0 p0 c0 {1,B} {10,B} {21,S} +8 C u0 p0 c0 {4,B} {5,B} {16,S} +9 C u0 p0 c0 {6,B} {10,B} {19,S} +10 C u0 p0 c0 {7,B} {9,B} {20,S} +11 C u0 p0 c0 {3,S} {14,D} {23,S} +12 C u0 p0 c0 {13,D} {14,S} {22,S} +13 C u0 p0 c0 {12,D} {24,S} {25,S} +14 C u1 p0 c0 {11,D} {12,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.9934,0.122026,-8.1051e-05,1.89832e-08,9.55516e-13,61305.2,52.7419], Tmin=(200,'K'), Tmax=(1091.61,'K')), + NASAPolynomial(coeffs=[16.9554,0.0638391,-3.16553e-05,7.48027e-09,-6.84486e-13,55188.2,-61.1417], Tmin=(1091.61,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (505.103,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 8, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.10420000 1.43120000 0.18210000 +C 0.02640000 0.11160000 -0.01930000 +C -1.03170000 -0.83880000 0.00290000 +C -1.19420000 -2.14620000 -0.15940000 +C -2.45660000 -2.89000000 -0.08190000 +C -3.66240000 -2.20300000 -0.07720000 +C -4.89700000 -2.87010000 -0.01970000 +C -4.94110000 -4.24290000 0.02520000 +C -3.74390000 -5.00040000 0.02470000 +C -3.77760000 -6.41910000 0.07670000 +C -2.62150000 -7.15720000 0.09020000 +C -1.37160000 -6.50080000 0.05790000 +C -1.30390000 -5.12910000 0.00560000 +C -2.47710000 -4.32770000 -0.02230000 +H 0.75440000 2.09020000 0.15050000 +H -1.07080000 1.87790000 0.38330000 +H 1.02340000 -0.29530000 -0.21750000 +H -0.29060000 -2.71770000 -0.38730000 +H -3.64180000 -1.12040000 -0.13200000 +H -5.81510000 -2.29330000 -0.02090000 +H -5.89100000 -4.76550000 0.06130000 +H -4.74400000 -6.91140000 0.10860000 +H -2.66250000 -8.23980000 0.13050000 +H -0.45790000 -7.08420000 0.07860000 +H -0.32960000 -4.65830000 -0.00210000 +""", +) + +entry( + index = 430, + label = "C14H11_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {9,S} +2 C u0 p0 c0 {1,B} {3,B} {8,B} +3 C u0 p0 c0 {2,B} {6,B} {7,B} +4 C u0 p0 c0 {1,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {3,B} {5,B} {17,S} +7 C u0 p0 c0 {3,B} {10,B} {18,S} +8 C u0 p0 c0 {2,B} {11,B} {21,S} +9 C u0 p0 c0 {1,S} {13,D} {15,S} +10 C u0 p0 c0 {7,B} {11,B} {19,S} +11 C u0 p0 c0 {8,B} {10,B} {20,S} +12 C u0 p0 c0 {4,S} {14,D} {22,S} +13 C u0 p0 c0 {9,D} {23,S} {24,S} +14 C u1 p0 c0 {12,D} {25,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.30281,0.127896,-9.50095e-05,3.06951e-08,-2.53159e-12,61028.7,50.5147], Tmin=(200,'K'), Tmax=(1118.08,'K')), + NASAPolynomial(coeffs=[18.9504,0.0601723,-2.97005e-05,6.9875e-09,-6.36848e-13,54415,-74.523], Tmin=(1118.08,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (502.684,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 7, 'C-H': 11} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 27.88 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 3, max scan energy: 22.30 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.15782500 1.34571400 0.12190900 +C 0.01727700 0.02766300 0.01747800 +C 1.31855300 -0.67811600 -0.03782100 +C 2.30103000 -0.36206700 -0.97715700 +C 2.09652700 0.66436900 -2.01692400 +C 3.02058700 1.17782400 -2.79992400 +H 3.06656400 1.89992100 -3.60076100 +C 3.52751400 -1.08870300 -0.98077100 +C 3.76236300 -2.10256400 -0.09906300 +C 2.78348300 -2.46729200 0.86295000 +C 3.00459100 -3.51927100 1.78521400 +C 2.05446400 -3.85187700 2.72096700 +C 0.84295200 -3.13129000 2.77524600 +C 0.60108200 -2.10319500 1.89350300 +C 1.55056200 -1.74509700 0.89930700 +H 0.67912500 2.03220100 0.18838200 +H -1.15196800 1.77713200 0.15811300 +H -0.86573800 -0.60822300 -0.00409300 +H 1.07022600 1.01685900 -2.14576400 +H 4.27027900 -0.82564800 -1.72498800 +H 4.69910800 -2.64939500 -0.12790600 +H 3.94508300 -4.05869800 1.74085500 +H 2.23543000 -4.65900400 3.42172600 +H 0.10022400 -3.38497300 3.52334200 +H -0.32379200 -1.54608100 1.96999100 +""", +) + +entry( + index = 431, + label = "C14H11_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {5,B} +2 C u0 p0 c0 {1,S} {6,B} {7,B} +3 C u0 p0 c0 {1,B} {4,B} {13,S} +4 C u0 p0 c0 {3,B} {8,B} {15,S} +5 C u0 p0 c0 {1,B} {9,B} {18,S} +6 C u0 p0 c0 {2,B} {10,B} {19,S} +7 C u0 p0 c0 {2,B} {12,B} {23,S} +8 C u0 p0 c0 {4,B} {9,B} {16,S} +9 C u0 p0 c0 {5,B} {8,B} {17,S} +10 C u0 p0 c0 {6,B} {11,B} {20,S} +11 C u0 p0 c0 {10,B} {12,B} {21,S} +12 C u0 p0 c0 {7,B} {11,B} {22,S} +13 C u0 p0 c0 {3,S} {14,D} {24,S} +14 C u1 p0 c0 {13,D} {25,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.15199,0.120769,-7.39341e-05,9.82179e-09,4.40212e-12,58255,50.7633], Tmin=(200,'K'), Tmax=(1071.92,'K')), + NASAPolynomial(coeffs=[17.9041,0.0625212,-3.13109e-05,7.49805e-09,-6.96603e-13,51715.7,-69.5171], Tmin=(1071.92,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (479.579,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (602.799,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 7, 'C-H': 11} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 21.59 kJ/mol +* Invalidated! pivots: [9, 10], dihedral: [4, 9, 10, 11], invalidation reason: scan has a barrier larger than 40 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.04278500 0.96926800 0.05119500 +H -0.27686100 -0.08307300 0.00099500 +C 1.00206700 1.73751400 -0.16367100 +C 1.05806700 3.20870400 -0.03647400 +C -0.13429500 3.94969900 0.00574800 +C -0.12488000 5.33449000 0.07105200 +C 1.09101800 6.01768000 0.08396800 +C 2.28034000 5.30126900 0.04259600 +C 2.29103100 3.89952500 -0.00791700 +C 3.60823700 3.20094200 -0.01276600 +C 3.94008300 2.26549100 0.97795700 +C 5.18909100 1.65032200 0.98786700 +C 6.13035600 1.95701100 0.00731500 +C 5.81484500 2.88626100 -0.98154300 +C 4.56691000 3.50409500 -0.98942600 +H 1.93109800 1.25167600 -0.47575800 +H -1.07559000 3.41312300 -0.03337900 +H -1.06058600 5.88139900 0.10144900 +H 1.11187600 7.10062000 0.13052000 +H 3.22771300 5.82761900 0.07462600 +H 3.21828200 2.03365300 1.75279800 +H 5.42914500 0.93533200 1.76702300 +H 7.10240800 1.47696700 0.01487200 +H 6.53971200 3.12895800 -1.75069900 +H 4.32241800 4.21905400 -1.76715100 +""", +) + +entry( + index = 432, + label = "C14H11_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,B} {4,B} {13,S} +2 C u0 p0 c0 {5,B} {6,B} {14,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,B} {9,B} {19,S} +5 C u0 p0 c0 {2,B} {10,B} {20,S} +6 C u0 p0 c0 {2,B} {12,B} {24,S} +7 C u0 p0 c0 {3,B} {8,B} {16,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {4,B} {8,B} {18,S} +10 C u0 p0 c0 {5,B} {11,B} {21,S} +11 C u0 p0 c0 {10,B} {12,B} {22,S} +12 C u0 p0 c0 {6,B} {11,B} {23,S} +13 C u0 p0 c0 {1,S} {14,D} {25,S} +14 C u1 p0 c0 {2,S} {13,D} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.88018,0.115665,-6.21195e-05,-1.14249e-10,7.36198e-12,52105.4,52.872], Tmin=(200,'K'), Tmax=(1063.43,'K')), + NASAPolynomial(coeffs=[16.6272,0.0647206,-3.25111e-05,7.81139e-09,-7.28143e-13,45837.3,-60.1749], Tmin=(1063.43,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (428.55,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 7, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.81776100 0.58631700 0.51674000 +C 0.17093200 -0.48621400 0.88736500 +C -1.15281300 -0.94223900 0.40860600 +C -1.89808400 -0.21373100 -0.53079600 +C -3.13703100 -0.67155600 -0.95935200 +C -3.65927500 -1.86627500 -0.45985000 +C -2.92941600 -2.59775300 0.47302200 +C -1.68716600 -2.13868100 0.90336700 +C 1.59936600 1.66902400 0.20977700 +C 2.56058700 1.61390100 -0.85170200 +C 3.33543600 2.71561800 -1.15691100 +C 3.19903500 3.91094200 -0.43900600 +C 2.26486500 3.98855500 0.60224200 +C 1.47701600 2.90238100 0.92904600 +H 0.63547300 -1.13925200 1.63414700 +H -1.49565100 0.71504400 -0.92029400 +H -3.70056200 -0.09626400 -1.68569400 +H -4.62694800 -2.22107500 -0.79600500 +H -3.32642900 -3.52666000 0.86725300 +H -1.12175000 -2.71208700 1.63095200 +H 2.66780000 0.69106300 -1.40861700 +H 4.05830200 2.65122800 -1.96290700 +H 3.81170900 4.76931700 -0.68734800 +H 2.15716500 4.91169100 1.16125800 +H 0.75549000 2.96510700 1.73450700 +""", +) + +entry( + index = 433, + label = "C14H11_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {6,S} {7,S} {15,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {8,D} +3 C u0 p0 c0 {2,S} {5,B} {12,B} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,B} {10,S} {11,B} +6 C u0 p0 c0 {1,S} {4,D} {18,S} +7 C u1 p0 c0 {1,S} {8,S} {17,S} +8 C u0 p0 c0 {2,D} {7,S} {19,S} +9 C u0 p0 c0 {4,S} {10,D} {20,S} +10 C u0 p0 c0 {5,S} {9,D} {21,S} +11 C u0 p0 c0 {5,B} {13,B} {22,S} +12 C u0 p0 c0 {3,B} {14,B} {25,S} +13 C u0 p0 c0 {11,B} {14,B} {23,S} +14 C u0 p0 c0 {12,B} {13,B} {24,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.3926,0.105061,-3.6081e-05,-2.30511e-08,1.42921e-11,35651.3,45.8597], Tmin=(200,'K'), Tmax=(1059.2,'K')), + NASAPolynomial(coeffs=[15.1073,0.0677787,-3.47703e-05,8.5304e-09,-8.1074e-13,29480.9,-58.9649], Tmin=(1059.2,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (291.883,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 10, 'C-H': 11} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.07612800 1.10081700 0.00905400 +H 0.10996500 0.01611800 0.00277000 +C -1.11241700 1.73333300 0.02909500 +C -1.23737300 3.17531400 0.03855400 +C -0.02415600 3.94300100 0.02583200 +C -0.11509200 5.38139900 0.03471300 +C -1.31409000 6.01293700 0.05434000 +C -2.54501700 5.27753700 0.06719500 +C -3.78565000 5.94379600 0.08715900 +C -4.97502600 5.24281700 0.09960500 +C -4.94895600 3.83679100 0.09226000 +C -3.74949200 3.15746500 0.07270400 +C -2.50625700 3.84442800 0.05935400 +C 1.21376100 3.31719300 0.00512900 +C 1.38097200 1.83462100 -0.00520100 +H -2.01233300 1.13139300 0.03843100 +H 0.80786700 5.95175000 0.02501300 +H -1.36352300 7.09703400 0.06056600 +H -3.79160900 7.02908300 0.09257700 +H -5.92195900 5.77000100 0.11497300 +H -5.87977300 3.28052400 0.10211000 +H -3.76742700 2.07570700 0.06758100 +H 2.11012600 3.92914200 -0.00429500 +H 2.00161000 1.51343800 0.85060500 +H 1.97752000 1.52275100 -0.88133500 +""", +) + +entry( + index = 434, + label = "C14H11_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S} +2 C u0 p0 c0 {1,S} {4,B} {8,B} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {2,B} {9,S} {10,B} +5 C u1 p0 c0 {1,S} {11,S} {16,S} +6 C u0 p0 c0 {3,D} {12,S} {19,S} +7 C u0 p0 c0 {3,S} {9,D} {20,S} +8 C u0 p0 c0 {2,B} {14,B} {25,S} +9 C u0 p0 c0 {4,S} {7,D} {21,S} +10 C u0 p0 c0 {4,B} {13,B} {22,S} +11 C u0 p0 c0 {5,S} {12,D} {17,S} +12 C u0 p0 c0 {6,S} {11,D} {18,S} +13 C u0 p0 c0 {10,B} {14,B} {23,S} +14 C u0 p0 c0 {8,B} {13,B} {24,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.38265,0.103944,-3.22049e-05,-2.69573e-08,1.55283e-11,41269.9,46.785], Tmin=(200,'K'), Tmax=(1062.07,'K')), + NASAPolynomial(coeffs=[15.417,0.067609,-3.48892e-05,8.62447e-09,-8.26213e-13,34907.7,-60.0813], Tmin=(1062.07,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (338.574,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 10, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.08432000 1.08109000 -0.01000000 +H -0.07772200 -0.00081900 0.01436400 +C -1.25911900 1.74594400 0.08409400 +C -1.31237900 3.17598900 0.06505200 +C -0.15960200 3.90605900 -0.17015700 +C 1.08413900 3.28936400 -0.34148200 +C 2.23740900 4.00993400 -0.73206000 +C 3.38642800 3.37634300 -1.11712900 +C 3.45085200 1.93774500 -1.25424000 +C 4.55616900 1.32455000 -1.87049100 +C 4.60059600 -0.04904000 -2.05953400 +C 3.53161400 -0.83536200 -1.63461500 +C 2.43044800 -0.24158000 -1.01612600 +C 2.36914100 1.13482700 -0.81455400 +C 1.23612100 1.80730800 -0.03484000 +H -2.18658300 1.18752100 0.15722400 +H -2.26613900 3.67916400 0.16821900 +H -0.21812200 4.98511500 -0.27877300 +H 2.17983500 5.09373200 -0.77015200 +H 4.24942700 3.95548700 -1.42754700 +H 5.37860900 1.94721300 -2.20753600 +H 5.45990600 -0.50560400 -2.53755100 +H 3.55127600 -1.90947300 -1.77999600 +H 1.61827200 -0.87790800 -0.68833100 +H 1.60192600 1.78778300 1.01915000 +""", +) + +entry( + index = 435, + label = "C14H11_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {15,S} +2 C u0 p0 c0 {1,S} {7,D} {8,S} +3 C u0 p0 c0 {4,B} {5,S} {10,B} +4 C u0 p0 c0 {3,B} {7,S} {9,B} +5 C u1 p0 c0 {1,S} {3,S} {17,S} +6 C u0 p0 c0 {1,S} {11,D} {16,S} +7 C u0 p0 c0 {2,D} {4,S} {21,S} +8 C u0 p0 c0 {2,S} {12,D} {20,S} +9 C u0 p0 c0 {4,B} {13,B} {22,S} +10 C u0 p0 c0 {3,B} {14,B} {25,S} +11 C u0 p0 c0 {6,D} {12,S} {18,S} +12 C u0 p0 c0 {8,D} {11,S} {19,S} +13 C u0 p0 c0 {9,B} {14,B} {23,S} +14 C u0 p0 c0 {10,B} {13,B} {24,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.49312,0.105995,-3.67407e-05,-2.32487e-08,1.44788e-11,45813.8,46.7018], Tmin=(200,'K'), Tmax=(1061.18,'K')), + NASAPolynomial(coeffs=[15.7436,0.0670564,-3.44823e-05,8.49188e-09,-8.10662e-13,39416.3,-62.0369], Tmin=(1061.18,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (376.315,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 6, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.08063700 1.05052000 -0.10156100 +H -0.04051000 -0.03123500 -0.17588600 +C -1.24921700 1.70097400 0.01021600 +C -1.29250900 3.15080800 0.09675900 +C -0.17753200 3.89498600 -0.11365800 +C 1.09329400 3.27349700 -0.38405400 +C 2.15326200 3.94981300 -0.90948700 +C 3.35655100 3.29891300 -1.33942800 +C 4.43587100 4.01485300 -1.88175200 +C 5.55437700 3.36495700 -2.37982800 +C 5.61696300 1.95558600 -2.36190500 +C 4.57882500 1.21928500 -1.84007300 +C 3.42429700 1.85580300 -1.29064000 +C 2.37595200 1.13386500 -0.72916200 +C 1.23083900 1.80050000 -0.03290400 +H -2.18466000 1.15168900 0.01477400 +H -2.24850000 3.63637900 0.25701400 +H -0.24007900 4.97794900 -0.15771700 +H 2.07110200 5.02215900 -1.06618100 +H 4.37984100 5.09834200 -1.91450900 +H 6.37763900 3.93737200 -2.79108200 +H 6.49074400 1.45204300 -2.76038200 +H 4.63003700 0.13560100 -1.82301200 +H 2.42312000 0.04961700 -0.70431100 +H 1.48834500 1.79682200 1.05656800 +""", +) + +entry( + index = 436, + label = "C14H11_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {7,B} {8,B} +2 C u0 p0 c0 {1,B} {4,B} {9,B} +3 C u0 p0 c0 {4,B} {5,S} {6,B} +4 C u0 p0 c0 {2,B} {3,B} {23,S} +5 C u0 p0 c0 {3,S} {12,D} {16,S} +6 C u0 p0 c0 {3,B} {7,B} {17,S} +7 C u0 p0 c0 {1,B} {6,B} {18,S} +8 C u0 p0 c0 {1,B} {10,B} {19,S} +9 C u0 p0 c0 {2,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {11,B} {20,S} +11 C u0 p0 c0 {9,B} {10,B} {21,S} +12 C u0 p0 c0 {5,D} {13,S} {15,S} +13 C u0 p0 c0 {12,S} {14,D} {24,S} +14 C u1 p0 c0 {13,D} {25,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {5,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 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.60205,0.12795,-8.80238e-05,2.05356e-08,1.4077e-12,58870.9,51.8077], Tmin=(200,'K'), Tmax=(1084.06,'K')), + NASAPolynomial(coeffs=[20.0074,0.0597229,-2.99644e-05,7.18244e-09,-6.67551e-13,51775,-80.9288], Tmin=(1084.06,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (484.495,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 7, 'C-H': 11} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 33.13 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 22.69 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.20854000 0.80198900 0.00916600 +H 0.07532100 -0.26924600 0.00543700 +C 1.20726600 1.66298800 0.00035200 +C 1.07973800 3.11161100 0.01007500 +C 2.13810400 3.94491800 0.00057000 +C 2.12068800 5.40569900 0.00946500 +C 0.91046700 6.16365300 0.03010700 +C 0.93186000 7.53140600 0.03792800 +C 2.15730700 8.25207000 0.02596700 +C 2.21129800 9.66712100 0.03378900 +C 3.41887600 10.32537100 0.02186900 +C 4.62853600 9.59388100 0.00154400 +C 4.60887800 8.21988000 -0.00651400 +C 3.37920100 7.51057300 0.00541800 +C 3.32148600 6.09613700 -0.00237700 +H 2.23118800 1.27048700 -0.01557900 +H 0.06628800 3.49895400 0.02599100 +H 3.13107800 3.49936100 -0.01545100 +H -0.04259800 5.64899900 0.03993200 +H 0.00067700 8.08857100 0.05373600 +H 1.28151500 10.22645700 0.04949300 +H 3.44807400 11.40906400 0.02801200 +H 5.57433400 10.12382300 -0.00776600 +H 5.53685200 7.65758400 -0.02222300 +H 4.25462700 5.54076800 -0.01823300 +""", +) + +entry( + index = 437, + label = "C14H11_12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {6,B} {7,B} +3 C u0 p0 c0 {1,B} {8,B} {11,S} +4 C u0 p0 c0 {1,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {9,B} {15,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {2,B} {10,B} {18,S} +8 C u0 p0 c0 {3,B} {10,B} {20,S} +9 C u0 p0 c0 {5,B} {6,B} {16,S} +10 C u0 p0 c0 {7,B} {8,B} {19,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,D} {22,S} +13 C u0 p0 c0 {11,D} {23,S} {24,S} +14 C u1 p0 c0 {12,D} {25,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.18031,0.123714,-8.28801e-05,1.91808e-08,1.21282e-12,62857.9,50.2842], Tmin=(200,'K'), Tmax=(1085.2,'K')), + NASAPolynomial(coeffs=[17.8204,0.0625375,-3.09455e-05,7.31871e-09,-6.71812e-13,56476,-68.9649], Tmin=(1085.2,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (517.898,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 7, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.09898600 1.55793900 -0.20709600 +C 1.13050000 2.34984500 -0.45591800 +C 1.25938300 3.64707300 -0.29187400 +H 2.02450800 4.39304100 -0.44518200 +C -1.31190200 2.15895700 -0.50529900 +C -2.53080000 1.46543500 -0.42261300 +C -2.53181600 0.13868500 -0.07858800 +C -1.32311600 -0.52723700 0.24618600 +C -1.35331600 -1.90544300 0.58031900 +C -0.20542500 -2.56829000 0.92465000 +C 1.00904100 -1.86206000 0.99402100 +C 1.10353600 -0.51573300 0.67816400 +C 2.40554600 0.14855400 0.91284500 +C 3.59984300 -0.36888300 0.61473000 +C -0.07530800 0.18917900 0.23872900 +H 1.98833700 1.79859500 -0.84931700 +H -1.30192400 3.18487300 -0.85365700 +H -3.45632800 1.97372500 -0.66812300 +H -3.45695500 -0.42717000 -0.05399000 +H -2.30810200 -2.42004700 0.56605200 +H -0.23065300 -3.62062100 1.18384600 +H 1.89416300 -2.36928100 1.35863600 +H 2.36675900 1.11650300 1.40279100 +H 4.51546400 0.14809900 0.87755300 +H 3.70234000 -1.31353600 0.09113500 +""", +) + +entry( + index = 438, + label = "C14H11_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {15,S} +2 C u0 p0 c0 {1,S} {3,B} {8,B} +3 C u0 p0 c0 {2,B} {6,S} {9,B} +4 C u0 p0 c0 {5,B} {9,B} {10,B} +5 C u0 p0 c0 {4,B} {8,B} {11,B} +6 C u1 p0 c0 {1,S} {3,S} {16,S} +7 C u0 p0 c0 {1,S} {14,D} {17,S} +8 C u0 p0 c0 {2,B} {5,B} {23,S} +9 C u0 p0 c0 {3,B} {4,B} {18,S} +10 C u0 p0 c0 {4,B} {12,B} {19,S} +11 C u0 p0 c0 {5,B} {13,B} {22,S} +12 C u0 p0 c0 {10,B} {13,B} {20,S} +13 C u0 p0 c0 {11,B} {12,B} {21,S} +14 C u0 p0 c0 {7,D} {24,S} {25,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.26754,0.12567,-8.8591e-05,2.43113e-08,-3.52765e-13,57441.8,49.5247], Tmin=(200,'K'), Tmax=(1092.36,'K')), + NASAPolynomial(coeffs=[18.4933,0.0607934,-2.98946e-05,7.03582e-09,-6.43735e-13,50930.3,-73.2505], Tmin=(1092.36,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (472.841,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (602.799,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 6, 'C-H': 11} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 14.75 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.00167300 1.41414400 -0.15393400 +C -0.02751000 0.09902900 0.04759600 +C -1.27049300 -0.74000000 0.05062000 +C -1.25090800 -2.02039700 -0.81579400 +H -1.13505400 -2.17242900 -1.88066100 +C -1.40731100 -2.86157200 0.30759400 +C -1.52160900 -4.17007600 0.76422000 +C -1.65933300 -4.35282700 2.16857100 +C -1.78365100 -5.65297300 2.72659900 +C -1.91557700 -5.84381900 4.08305100 +C -1.92910400 -4.73687500 4.95441400 +C -1.81028100 -3.45741900 4.44944400 +C -1.67370300 -3.22012400 3.06597500 +C -1.55122800 -1.87765400 2.55155000 +C -1.43278600 -1.74567400 1.21214100 +H 0.92779900 1.97210700 -0.14922000 +H -0.91158800 1.97999800 -0.33017000 +H 0.90171000 -0.44007100 0.22151600 +H -2.15315500 -0.10952300 -0.10874500 +H -1.50604600 -5.03186300 0.10608400 +H -1.77306800 -6.50523800 2.05497900 +H -2.00915400 -6.84689200 4.48374300 +H -2.03267400 -4.89146500 6.02240600 +H -1.82086500 -2.60607000 5.12238400 +H -1.55961800 -1.03892500 3.23992900 +""", +) + +entry( + index = 439, + label = "C14H11_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {15,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,B} {10,B} +4 C u0 p0 c0 {3,B} {7,S} {9,B} +5 C u0 p0 c0 {1,S} {11,D} {17,S} +6 C u0 p0 c0 {1,S} {7,D} {16,S} +7 C u0 p0 c0 {4,S} {6,D} {20,S} +8 C u0 p0 c0 {2,S} {13,D} {23,S} +9 C u0 p0 c0 {4,B} {12,B} {19,S} +10 C u0 p0 c0 {3,B} {14,B} {24,S} +11 C u0 p0 c0 {5,D} {13,S} {21,S} +12 C u0 p0 c0 {9,B} {14,B} {18,S} +13 C u0 p0 c0 {8,D} {11,S} {22,S} +14 C u0 p0 c0 {10,B} {12,B} {25,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.40788,0.104497,-3.35527e-05,-2.57916e-08,1.51881e-11,42318.2,46.5644], Tmin=(200,'K'), Tmax=(1061.55,'K')), + NASAPolynomial(coeffs=[15.457,0.0675083,-3.47903e-05,8.5865e-09,-8.21293e-13,35967.3,-60.5073], Tmin=(1061.55,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (347.284,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 10, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.02874400 1.00932100 -0.03217200 +H -0.03648000 -0.07365200 -0.07701800 +C -1.22412400 1.71684000 -0.02078200 +C -1.23890600 3.11504500 0.04709000 +C -2.49772900 3.85225200 0.02960300 +C -2.55090900 5.16652800 0.26867000 +C -1.30512800 5.95184000 0.61455500 +C -1.39833600 7.41477700 0.27363800 +C -0.32387500 8.11597600 -0.16254300 +C 0.91986900 7.46679200 -0.41142100 +C 1.02057300 6.07729400 -0.30805800 +C -0.03905200 5.28481300 0.10629200 +C -0.00809300 3.83021100 0.08843000 +C 1.19016000 3.09019700 0.07334400 +C 1.18261700 1.70430200 0.01847700 +H -2.16908200 1.18479400 -0.06464500 +H -3.40555100 3.29401600 -0.17773000 +H -3.49698700 5.69835600 0.27069800 +H -1.24240400 5.90748900 1.72960500 +H -2.35148100 7.90472100 0.44500500 +H -0.41333600 9.17986700 -0.35600300 +H 1.76738000 8.04344000 -0.76144300 +H 1.94143000 5.60319500 -0.62946200 +H 2.13859200 3.61036600 0.13398600 +H 2.12099700 1.16110000 0.02276400 +""", +) + +entry( + index = 440, + label = "C14H11_15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,B} +2 C u0 p0 c0 {1,B} {4,S} {5,B} +3 C u0 p0 c0 {1,B} {6,B} {7,B} +4 C u0 p0 c0 {2,S} {12,D} {16,S} +5 C u0 p0 c0 {2,B} {9,B} {17,S} +6 C u0 p0 c0 {3,B} {9,B} {19,S} +7 C u0 p0 c0 {3,B} {10,B} {20,S} +8 C u0 p0 c0 {1,B} {11,B} {23,S} +9 C u0 p0 c0 {5,B} {6,B} {18,S} +10 C u0 p0 c0 {7,B} {11,B} {21,S} +11 C u0 p0 c0 {8,B} {10,B} {22,S} +12 C u0 p0 c0 {4,D} {13,S} {15,S} +13 C u0 p0 c0 {12,S} {14,D} {24,S} +14 C u1 p0 c0 {13,D} {25,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.65755,0.12803,-8.78057e-05,1.97132e-08,1.8443e-12,62320.5,52.9535], Tmin=(200,'K'), Tmax=(1079.4,'K')), + NASAPolynomial(coeffs=[20.5346,0.0583676,-2.90754e-05,6.957e-09,-6.4812e-13,55070,-82.8038], Tmin=(1079.4,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (513.133,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 8, 'C-H': 11} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 31.91 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 13.54 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.24740000 0.89870000 -0.41040000 +H 0.05110000 -0.16220000 -0.39020000 +C 1.18050000 1.72710000 0.01450000 +C 1.17680000 3.17190000 -0.16140000 +C 2.16010000 3.97520000 0.28570000 +C 2.18810000 5.43880000 0.17620000 +C 1.01130000 6.17050000 0.21820000 +C 1.00670000 7.57620000 0.13990000 +C 2.18780000 8.26840000 0.03700000 +C 3.42480000 7.57690000 -0.00440000 +C 4.65450000 8.27760000 -0.11500000 +C 5.85020000 7.60670000 -0.17490000 +C 5.86580000 6.19530000 -0.13530000 +C 4.69260000 5.48690000 -0.02690000 +C 3.43650000 6.14500000 0.05700000 +H 2.04260000 1.30930000 0.54900000 +H 0.33050000 3.58970000 -0.69820000 +H 3.00790000 3.50550000 0.77730000 +H 0.07050000 5.64910000 0.34990000 +H 0.06290000 8.10810000 0.18120000 +H 2.19180000 9.35220000 -0.00930000 +H 4.63020000 9.36170000 -0.15550000 +H 6.78180000 8.15470000 -0.26020000 +H 6.81050000 5.66690000 -0.19770000 +H 4.73020000 4.40530000 -0.02240000 +""", +) + +entry( + index = 441, + label = "C14H11_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {12,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {6,B} {7,B} +5 C u0 p0 c0 {2,B} {9,B} {18,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {4,B} {10,B} {21,S} +8 C u0 p0 c0 {3,B} {11,B} {24,S} +9 C u0 p0 c0 {5,B} {6,B} {19,S} +10 C u0 p0 c0 {7,B} {11,B} {22,S} +11 C u0 p0 c0 {8,B} {10,B} {23,S} +12 C u1 p0 c0 {1,S} {13,S} {17,S} +13 C u0 p0 c0 {12,S} {14,T} +14 C u0 p0 c0 {13,T} {25,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.16819,0.128462,-9.98179e-05,3.70387e-08,-4.89298e-12,56368.3,51.8681], Tmin=(200,'K'), Tmax=(1159.35,'K')), + NASAPolynomial(coeffs=[18.9186,0.0594359,-2.87254e-05,6.63234e-09,-5.94848e-13,49837.2,-71.9787], Tmin=(1159.35,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (464.057,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (602.799,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 9, 'C#C': 1, 'C-H': 11} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: scan job crashed +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 1, max scan energy: 10.09 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: scan job crashed + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.01260600 -0.86529500 -1.02499200 +C -0.01103500 0.19278500 -0.41487300 +C -0.05299100 1.38781800 0.25832500 +H 0.85232700 1.75057900 0.73536500 +C -1.30664800 2.21216800 0.41162600 +C -1.08087900 3.70363300 0.23413800 +C -1.10256900 4.53251600 1.33475800 +C -0.89428300 5.92559800 1.22121500 +C -0.66874000 6.48898900 -0.00767400 +C -0.63871900 5.68265200 -1.17525900 +C -0.41289200 6.24784400 -2.45713400 +C -0.38474500 5.46211900 -3.58268500 +C -0.58157500 4.06788700 -3.47367600 +C -0.80234800 3.48736400 -2.24729100 +C -0.84100800 4.26823800 -1.06043400 +H 0.04054700 -1.78916900 -1.54822800 +H -2.06917900 1.84768800 -0.28235900 +H -1.71355000 2.05113100 1.41914800 +H -1.28999200 4.10648100 2.31522900 +H -0.91935900 6.54339400 2.11184400 +H -0.51163000 7.55798700 -0.10597900 +H -0.26195100 7.31984300 -2.53185100 +H -0.21086600 5.90760900 -4.55573100 +H -0.55547400 3.45105500 -4.36498100 +H -0.93947000 2.41557300 -2.18631500 +""", +) + +entry( + index = 442, + label = "C14H11_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S} +2 C u0 p0 c0 {1,S} {4,B} {6,B} +3 C u0 p0 c0 {1,S} {7,B} {8,B} +4 C u0 p0 c0 {2,B} {5,S} {9,B} +5 C u1 p0 c0 {1,S} {4,S} {16,S} +6 C u0 p0 c0 {2,B} {11,B} {20,S} +7 C u0 p0 c0 {3,B} {12,B} {21,S} +8 C u0 p0 c0 {3,B} {14,B} {25,S} +9 C u0 p0 c0 {4,B} {10,B} {17,S} +10 C u0 p0 c0 {9,B} {11,B} {18,S} +11 C u0 p0 c0 {6,B} {10,B} {19,S} +12 C u0 p0 c0 {7,B} {13,B} {22,S} +13 C u0 p0 c0 {12,B} {14,B} {23,S} +14 C u0 p0 c0 {8,B} {13,B} {24,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.60313,0.108908,-4.57724e-05,-1.49397e-08,1.19624e-11,53501.5,49.9132], Tmin=(200,'K'), Tmax=(1060.12,'K')), + NASAPolynomial(coeffs=[16.1718,0.0652845,-3.32379e-05,8.11083e-09,-7.68092e-13,47143.2,-60.7405], Tmin=(1060.12,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (440.219,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (602.799,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 10, 'C-H': 11} +1D rotors: +pivots: [9, 10], dihedral: [1, 9, 10, 11], rotor symmetry: 2, max scan energy: 7.90 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.12218700 1.05309500 0.09046700 +H -0.07988300 -0.02681300 0.13296800 +C -1.15130500 2.02539000 0.00540800 +C -2.53439700 2.25652100 -0.08960700 +C -2.92655300 3.59488700 -0.12145400 +C -2.00189100 4.65092300 -0.06324100 +C -0.61233000 4.41886100 0.02714000 +C -0.22643300 3.10206800 0.05130300 +C 0.97857900 2.13733500 0.12205100 +C 1.88634200 2.20455700 1.33026100 +C 1.36464200 2.14093200 2.62887700 +C 2.20418700 2.20561400 3.73577100 +C 3.58290300 2.33529000 3.56595000 +C 4.11315200 2.39925700 2.28075200 +C 3.26882500 2.33351900 1.17301500 +H -3.26424400 1.45633700 -0.13020900 +H -3.98209100 3.83532600 -0.19097500 +H -2.37007800 5.67034900 -0.08999900 +H 0.08863700 5.24476300 0.07381400 +H 1.58555600 2.15777400 -0.79004000 +H 0.29362900 2.04223000 2.76863900 +H 1.78344100 2.15568200 4.73412800 +H 4.23651500 2.38569900 4.42956100 +H 5.18352100 2.49919900 2.13771200 +H 3.68847200 2.38241700 0.17309900 +""", +) + +entry( + index = 443, + label = "C14H11_18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {8,B} {9,S} +4 C u0 p0 c0 {5,B} {8,B} {10,B} +5 C u0 p0 c0 {4,B} {7,B} {11,B} +6 C u0 p0 c0 {1,S} {12,D} {17,S} +7 C u0 p0 c0 {2,B} {5,B} {25,S} +8 C u0 p0 c0 {3,B} {4,B} {20,S} +9 C u1 p0 c0 {3,S} {12,S} {19,S} +10 C u0 p0 c0 {4,B} {13,B} {21,S} +11 C u0 p0 c0 {5,B} {14,B} {24,S} +12 C u0 p0 c0 {6,D} {9,S} {18,S} +13 C u0 p0 c0 {10,B} {14,B} {22,S} +14 C u0 p0 c0 {11,B} {13,B} {23,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.37281,0.104643,-3.50884e-05,-2.39019e-08,1.45411e-11,34194.5,46.0292], Tmin=(200,'K'), Tmax=(1059.44,'K')), + NASAPolynomial(coeffs=[15.0636,0.0678639,-3.48424e-05,8.55618e-09,-8.13954e-13,28021.9,-58.5579], Tmin=(1059.44,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (279.776,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 6, 'C-H': 11} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.01029600 1.07347300 0.00913200 +H 0.03502500 -0.01004400 0.00263800 +C -1.21866100 1.71470200 0.02891800 +C -1.31534800 3.11693300 0.03790700 +C -0.14841800 3.94547700 0.02618800 +C -0.24058100 5.33620300 0.03431200 +C 0.90087100 6.16359000 0.02261400 +C 0.81848200 7.58269200 0.03062300 +C 1.95490300 8.35420600 0.01871400 +C 3.23142500 7.74495900 -0.00181000 +C 3.34506600 6.37372200 -0.01008200 +C 2.19422700 5.54884300 0.00176000 +C 2.27207300 4.13019500 -0.00628900 +C 1.15620700 3.33370800 0.00521500 +C 1.28758800 1.82068600 -0.00377000 +H -2.13153200 1.12770400 0.03799000 +H -2.28894400 3.59308800 0.05373800 +H -1.22291500 5.79880700 0.05009600 +H -0.16168300 8.04810400 0.04636000 +H 1.87802400 9.43570600 0.02493300 +H 4.12094600 8.36468000 -0.01106300 +H 4.32397900 5.90538700 -0.02587800 +H 3.25776400 3.67209400 -0.02215200 +H 1.89769100 1.50439800 0.85612200 +H 1.87591700 1.51269700 -0.88161600 +""", +) + +entry( + index = 444, + label = "C14H11_19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {13,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {8,B} {12,B} +4 C u0 p0 c0 {5,B} {6,B} {7,B} +5 C u0 p0 c0 {4,B} {9,B} {12,B} +6 C u0 p0 c0 {4,B} {11,B} {22,S} +7 C u0 p0 c0 {4,B} {8,B} {23,S} +8 C u0 p0 c0 {3,B} {7,B} {24,S} +9 C u0 p0 c0 {5,B} {10,B} {19,S} +10 C u0 p0 c0 {9,B} {11,B} {20,S} +11 C u0 p0 c0 {6,B} {10,B} {21,S} +12 C u1 p0 c0 {3,B} {5,B} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {25,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.06018,0.127023,-9.80616e-05,3.6031e-08,-4.67628e-12,68633.9,52.236], Tmin=(200,'K'), Tmax=(1159.7,'K')), + NASAPolynomial(coeffs=[18.6314,0.0593726,-2.87528e-05,6.64664e-09,-5.96429e-13,62193.1,-69.6504], Tmin=(1159.7,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (566.095,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 5, 'C#C': 1, 'C-H': 11} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.54 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 8.66 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.01119200 -1.29284500 0.04851600 +C -0.02861000 -0.09127100 0.05537300 +C -0.01564700 1.36834900 0.06150200 +C 1.41497900 1.95535500 -0.04986400 +C 1.41365500 3.46671400 -0.01572500 +C 1.40210400 4.24371500 -1.12928700 +C 1.37495500 5.64062000 -1.19850400 +C 1.37087500 6.39603300 -2.39975100 +C 1.34228000 7.76868100 -2.35590000 +C 1.31715100 8.44747200 -1.11503600 +C 1.32133700 7.74336900 0.06503700 +C 1.35011400 6.32552900 0.06683400 +C 1.35907900 5.55244100 1.25905100 +C 1.38935300 4.18040900 1.22414100 +H -0.00583300 -2.35500800 0.04210400 +H -0.62152400 1.74526000 -0.76918300 +H -0.48985000 1.73317600 0.97915000 +H 2.02148100 1.56603500 0.77269800 +H 1.86846800 1.60521500 -0.97898000 +H 1.39055200 5.86954900 -3.34666500 +H 1.33902900 8.33967000 -3.27742200 +H 1.29467200 9.53123300 -1.09940500 +H 1.30244000 8.26607300 1.01595600 +H 1.34757200 6.06913200 2.21283900 +H 1.40516200 3.61377400 2.15090700 +""", +) + +entry( + index = 445, + label = "C14H11_20", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {14,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {10,B} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {8,B} {9,B} +7 C u0 p0 c0 {5,B} {8,B} {19,S} +8 C u0 p0 c0 {6,B} {7,B} {20,S} +9 C u0 p0 c0 {6,B} {11,B} {21,S} +10 C u0 p0 c0 {4,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {12,B} {22,S} +12 C u0 p0 c0 {10,B} {11,B} {23,S} +13 C u0 p0 c0 {5,S} {14,D} {25,S} +14 C u1 p0 c0 {2,S} {13,D} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.26838,0.103648,-3.42258e-05,-2.38844e-08,1.44057e-11,49635.4,46.0857], Tmin=(200,'K'), Tmax=(1057.42,'K')), + NASAPolynomial(coeffs=[14.397,0.0686894,-3.52057e-05,8.61619e-09,-8.16197e-13,43695,-54.4298], Tmin=(1057.42,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (408.225,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 6, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.01013100 1.50786000 0.03352100 +C 1.10610600 2.21035800 0.06676800 +C 2.39769000 1.48670900 0.00929300 +C 3.59811100 2.16159700 0.34557400 +C 4.80231900 1.51099600 0.31365500 +C 4.87561300 0.14829900 -0.06730700 +C 6.11730800 -0.53568900 -0.11707800 +C 6.18980700 -1.84937100 -0.50792600 +C 5.01036800 -2.53768200 -0.86926100 +C 3.79050000 -1.90712800 -0.82619700 +C 3.66984800 -0.54724300 -0.42023700 +C 2.42197900 0.14431500 -0.36208600 +C 1.12042600 -0.51374500 -0.79281600 +C -0.12704000 0.03689100 -0.05376600 +H 1.12372700 3.29065400 0.17839900 +H 3.54782000 3.20615300 0.63460600 +H 5.71696800 2.03267300 0.57526900 +H 7.01653400 0.00556300 0.15872300 +H 7.14566400 -2.35958100 -0.54233800 +H 5.06914700 -3.57406100 -1.18290700 +H 2.90678800 -2.46149800 -1.11378500 +H 0.98955200 -0.34290000 -1.87004200 +H 1.15187000 -1.59450300 -0.64946600 +H -0.19240500 -0.37934500 0.96102100 +H -1.03160700 -0.27801400 -0.58192600 +""", +) + +entry( + index = 446, + label = "C14H11_21", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,S} {6,B} {14,B} +4 C u0 p0 c0 {2,B} {8,B} {16,S} +5 C u0 p0 c0 {1,B} {9,B} {19,S} +6 C u0 p0 c0 {3,B} {10,B} {22,S} +7 C u0 p0 c0 {2,S} {13,D} {15,S} +8 C u0 p0 c0 {4,B} {9,B} {17,S} +9 C u0 p0 c0 {5,B} {8,B} {18,S} +10 C u0 p0 c0 {6,B} {11,B} {21,S} +11 C u0 p0 c0 {10,B} {12,B} {20,S} +12 C u0 p0 c0 {11,B} {14,B} {23,S} +13 C u0 p0 c0 {7,D} {24,S} {25,S} +14 C u1 p0 c0 {3,B} {12,B} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.32836,0.128417,-9.72747e-05,3.28421e-08,-3.15725e-12,59341.3,51.9235], Tmin=(200,'K'), Tmax=(1117.66,'K')), + NASAPolynomial(coeffs=[19.2137,0.0589859,-2.87906e-05,6.72457e-09,-6.10589e-13,52706,-74.3498], Tmin=(1117.66,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (488.648,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 7, 'C-H': 11} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 18.20 kJ/mol +pivots: [8, 9], dihedral: [3, 8, 9, 10], rotor symmetry: 1, max scan energy: 25.43 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.07700000 1.32700000 -0.36980000 +C -0.07330000 0.11920000 0.18000000 +C -1.29950000 -0.70000000 0.12520000 +C -2.55630000 -0.07560000 0.14350000 +C -3.73610000 -0.80750000 0.12030000 +C -3.68330000 -2.19910000 0.08870000 +C -2.44980000 -2.83810000 0.08180000 +C -1.24850000 -2.11500000 0.10190000 +C 0.03700000 -2.85830000 0.06570000 +C 1.13230000 -2.45200000 -0.67430000 +C 2.33680000 -3.09900000 -0.78840000 +C 2.48040000 -4.29870000 -0.07840000 +C 1.42190000 -4.76880000 0.69870000 +C 0.22250000 -4.06540000 0.77360000 +H 1.00230000 1.87990000 -0.25890000 +H -0.70320000 1.79430000 -0.96110000 +H 0.76420000 -0.31120000 0.72060000 +H -2.59850000 1.00530000 0.20860000 +H -4.69150000 -0.29520000 0.13700000 +H -4.59600000 -2.78370000 0.06630000 +H -2.41030000 -3.91980000 0.02760000 +H 3.14310000 -2.70960000 -1.40040000 +H 3.41160000 -4.85250000 -0.13240000 +H 1.53400000 -5.68960000 1.25970000 +H -0.58050000 -4.43670000 1.40170000 +""", +) + +entry( + index = 447, + label = "C14H11_22", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {7,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {4,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {3,B} {21,S} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {1,B} {5,B} {16,S} +7 C u0 p0 c0 {1,B} {9,B} {17,S} +8 C u0 p0 c0 {2,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {19,S} +11 C u0 p0 c0 {3,S} {14,D} {23,S} +12 C u0 p0 c0 {13,D} {14,S} {22,S} +13 C u0 p0 c0 {12,D} {24,S} {25,S} +14 C u1 p0 c0 {11,D} {12,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 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.97898,0.121406,-7.92742e-05,1.724e-08,1.53173e-12,60080.1,52.0918], Tmin=(200,'K'), Tmax=(1087.66,'K')), + NASAPolynomial(coeffs=[16.8412,0.0640802,-3.18251e-05,7.53171e-09,-6.90194e-13,53977.8,-61.244], Tmin=(1087.66,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (494.915,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 8, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.33739100 1.30563800 1.76327500 +C -0.18613500 -0.01487700 1.58525100 +C -1.22528100 -0.93334500 1.26900800 +C -1.37538300 -2.23309500 1.04845500 +C -2.61495700 -2.93888400 0.72588700 +C -3.85642400 -2.24397300 0.61480700 +C -5.01142800 -2.91060500 0.31228200 +C -5.01705600 -4.31686900 0.09783600 +C -6.19619100 -5.03545700 -0.21709800 +C -6.16012300 -6.39571200 -0.41766300 +C -4.93850400 -7.09897000 -0.31141600 +C -3.77708300 -6.43034500 -0.00698900 +C -3.78013200 -5.02681600 0.20579200 +C -2.60168100 -4.30699300 0.52071400 +H 0.50779500 1.93885300 2.00256200 +H -1.30798900 1.77926300 1.67334200 +H 0.81373600 -0.44950600 1.68557000 +H -0.47854600 -2.86159600 1.11150000 +H -3.86734100 -1.17194700 0.77532400 +H -5.94766800 -2.36772200 0.23137300 +H -7.13298700 -4.49383800 -0.29835000 +H -7.06971100 -6.93439600 -0.65819200 +H -4.92214000 -8.17118300 -0.47149100 +H -2.83907400 -6.96975200 0.07477200 +H -1.66603800 -4.85225400 0.60126000 +""", +) + +entry( + index = 448, + label = "C14H11_23", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {6,B} +2 C u0 p0 c0 {1,B} {5,B} {12,B} +3 C u0 p0 c0 {4,B} {7,S} {14,B} +4 C u0 p0 c0 {1,B} {3,B} {22,S} +5 C u0 p0 c0 {2,B} {9,B} {18,S} +6 C u0 p0 c0 {1,B} {10,B} {21,S} +7 C u0 p0 c0 {3,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {11,S} {16,S} +9 C u0 p0 c0 {5,B} {10,B} {19,S} +10 C u0 p0 c0 {6,B} {9,B} {20,S} +11 C u0 p0 c0 {8,S} {13,D} {15,S} +12 C u0 p0 c0 {2,B} {14,B} {23,S} +13 C u0 p0 c0 {11,D} {24,S} {25,S} +14 C u1 p0 c0 {3,B} {12,B} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.68832,0.128139,-8.62708e-05,1.78732e-08,2.427e-12,59315.4,51.9802], Tmin=(200,'K'), Tmax=(1080.8,'K')), + NASAPolynomial(coeffs=[20.4222,0.0595846,-3.00979e-05,7.26285e-09,-6.79108e-13,52031.3,-83.6037], Tmin=(1080.8,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (488.121,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 7, 'C-H': 11} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 33.91 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 28.34 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.14001800 1.38091800 0.00415800 +C 0.04345500 0.04475400 0.00109500 +C -1.20671900 -0.68553800 0.00870100 +C -1.29347400 -2.03041400 0.00549000 +C -2.53211900 -2.79677000 0.01277300 +C -3.81416700 -2.21168200 0.02378300 +C -5.00262600 -2.84675100 0.03075400 +C -4.99291600 -4.27971100 0.02681800 +C -6.18063900 -5.04856500 0.03334600 +C -6.12718000 -6.42351000 0.02926300 +C -4.88083200 -7.08880800 0.01849900 +C -3.71031200 -6.36854400 0.01195300 +C -3.72620700 -4.94878600 0.01584300 +C -2.52966400 -4.18751600 0.00907600 +H 1.10059700 1.88136000 -0.00191900 +H -0.74288900 2.01206700 0.01283900 +H 0.95351200 -0.55226200 -0.00770600 +H -2.12261200 -0.09826700 0.01747600 +H -0.37634400 -2.61527400 -0.00329600 +H -5.94923300 -2.31523800 0.03909900 +H -7.13687300 -4.53610700 0.04166400 +H -7.04412900 -7.00198800 0.03435200 +H -4.85162700 -8.17247500 0.01542500 +H -2.75325700 -6.87971700 0.00362700 +H -1.57866300 -4.71337800 0.00057400 +""", +) + +entry( + index = 449, + label = "C14H11_24", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {14,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {4,B} {7,B} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {10,B} +6 C u0 p0 c0 {5,B} {8,B} {9,B} +7 C u0 p0 c0 {3,B} {8,B} {19,S} +8 C u0 p0 c0 {6,B} {7,B} {20,S} +9 C u0 p0 c0 {6,B} {11,B} {21,S} +10 C u0 p0 c0 {5,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {12,B} {22,S} +12 C u0 p0 c0 {10,B} {11,B} {23,S} +13 C u0 p0 c0 {4,S} {14,D} {25,S} +14 C u1 p0 c0 {2,S} {13,D} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.27246,0.103634,-3.40713e-05,-2.40752e-08,1.44711e-11,49536.2,46.0469], Tmin=(200,'K'), Tmax=(1057.65,'K')), + NASAPolynomial(coeffs=[14.4377,0.0686502,-3.51966e-05,8.61777e-09,-8.16757e-13,43577.4,-54.7276], Tmin=(1057.65,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (407.396,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 10, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.01694800 1.42966500 0.01505500 +C 1.07781000 2.16823100 0.04220300 +C 2.39424600 1.48363300 0.01322500 +C 2.42467500 0.14430000 -0.37023200 +C 3.65235200 -0.55013800 -0.41024000 +C 4.83157800 0.06898700 -0.07638400 +C 4.84385500 1.42661000 0.32457300 +C 6.05193200 2.08275200 0.67935900 +C 6.05491500 3.39565200 1.07760100 +C 4.83889200 4.11215700 1.14329400 +C 3.65221500 3.50701100 0.80619400 +C 3.60811100 2.15176600 0.37946700 +C 1.14837600 -0.54013100 -0.82363500 +C -0.10486800 -0.04525600 -0.06307500 +H 1.03303000 3.24897200 0.10902900 +H 3.65596400 -1.59164600 -0.71574200 +H 5.76855100 -0.47652200 -0.11201900 +H 6.97905600 1.52084000 0.63106900 +H 6.98461600 3.88470500 1.34561500 +H 4.84303200 5.14742800 1.46556900 +H 2.73509400 4.07686000 0.87733500 +H 1.00577200 -0.33001300 -1.89238600 +H 1.24123300 -1.62516900 -0.72394600 +H -0.14092800 -0.46281700 0.95266700 +H -1.01044800 -0.38087700 -0.57639400 +""", +) + +entry( + index = 450, + label = "C14H11_25", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {13,S} {17,S} {18,S} +3 C u0 p0 c0 {5,B} {6,B} {8,B} +4 C u0 p0 c0 {1,S} {6,B} {12,B} +5 C u0 p0 c0 {3,B} {7,B} {11,B} +6 C u0 p0 c0 {3,B} {4,B} {23,S} +7 C u0 p0 c0 {5,B} {9,B} {19,S} +8 C u0 p0 c0 {3,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 C u0 p0 c0 {5,B} {12,B} {24,S} +12 C u1 p0 c0 {4,B} {11,B} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {25,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.79552,0.129139,-0.000105918,4.43534e-08,-7.47846e-12,68323.7,50.1276], Tmin=(200,'K'), Tmax=(1379.36,'K')), + NASAPolynomial(coeffs=[20.382,0.0561292,-2.65249e-05,5.98262e-09,-5.24225e-13,61377.7,-79.4376], Tmin=(1379.36,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (563.781,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 9, 'C#C': 1, 'C-H': 11} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 24.45 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 6.67 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.02759300 -1.32525500 -0.19278200 +C -0.00218500 -0.12404800 -0.21087600 +C -0.00902100 1.33538300 -0.22060700 +C 1.35417100 1.94335500 0.19312500 +C 1.34077600 3.45294500 0.16695700 +C 1.19925300 4.17672500 -1.02531100 +C 1.16768400 5.51980600 -1.17139900 +C 1.28761700 6.31438200 0.01176700 +C 1.26811000 7.73121500 -0.01800700 +C 1.38656900 8.45853000 1.14236400 +C 1.53023900 7.80137700 2.38550800 +C 1.55314000 6.42880300 2.44563900 +C 1.43301400 5.64448500 1.26875200 +C 1.45449500 4.22346800 1.30973600 +H 0.04464200 -2.38723900 -0.18110900 +H -0.27344600 1.69409600 -1.22116100 +H -0.78896400 1.70204800 0.45553000 +H 1.61516800 1.59345400 1.19456900 +H 2.12301500 1.56812200 -0.48868800 +H 1.05865700 6.00251600 -2.13747900 +H 1.15794100 8.23388600 -0.97310400 +H 1.37047000 9.54207600 1.10756000 +H 1.62307900 8.38652700 3.29336800 +H 1.66422400 5.92454500 3.39993900 +H 1.56969100 3.73342900 2.27309800 +""", +) + +entry( + index = 451, + label = "C14H11_26", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,B} {5,B} +2 C u0 p0 c0 {6,B} {7,S} {14,B} +3 C u0 p0 c0 {1,S} {7,D} {19,S} +4 C u0 p0 c0 {1,B} {9,B} {20,S} +5 C u0 p0 c0 {1,B} {11,B} {24,S} +6 C u0 p0 c0 {2,B} {8,B} {17,S} +7 C u0 p0 c0 {2,S} {3,D} {18,S} +8 C u0 p0 c0 {6,B} {12,B} {16,S} +9 C u0 p0 c0 {4,B} {10,B} {21,S} +10 C u0 p0 c0 {9,B} {11,B} {22,S} +11 C u0 p0 c0 {5,B} {10,B} {23,S} +12 C u0 p0 c0 {8,B} {13,B} {15,S} +13 C u0 p0 c0 {12,B} {14,B} {25,S} +14 C u1 p0 c0 {2,B} {13,B} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.92652,0.116647,-6.53169e-05,2.67994e-09,6.49697e-12,58593.2,52.3395], Tmin=(200,'K'), Tmax=(1067.43,'K')), + NASAPolynomial(coeffs=[16.9963,0.0638191,-3.22874e-05,7.78718e-09,-7.26732e-13,52242.4,-62.6813], Tmin=(1067.43,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (482.478,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 8, 'C-H': 11} +1D rotors: +pivots: [6, 7], dihedral: [1, 6, 7, 8], rotor symmetry: 1, max scan energy: 24.72 kJ/mol +pivots: [8, 9], dihedral: [7, 8, 9, 10], rotor symmetry: 2, max scan energy: 19.38 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.12229900 1.41371900 -0.04018800 +C 1.24175400 2.18554900 0.10367200 +C 2.47367400 1.51295900 0.17830400 +C 2.50166900 0.12197500 0.10447200 +C 1.32491100 -0.60865900 -0.04222900 +C 0.06743100 0.02856400 -0.12141400 +C -1.16091400 -0.74732200 -0.27561500 +C -2.39719200 -0.22476800 -0.36193100 +C -3.66069000 -0.94726300 -0.51699300 +C -3.74916800 -2.34858000 -0.60678700 +C -4.97757300 -2.97817400 -0.75326900 +C -6.15435100 -2.22944300 -0.81494400 +C -6.08701600 -0.84150300 -0.72816900 +C -4.85576300 -0.21095300 -0.58139500 +H 1.19295100 3.26775000 0.15864700 +H 3.39231900 2.07799200 0.29262700 +H 3.44964800 -0.40068900 0.16197700 +H 1.36436600 -1.69265000 -0.09786700 +H -1.02180900 -1.82378300 -0.31949400 +H -2.48925700 0.85810800 -0.31267200 +H -2.85015800 -2.95194800 -0.56209700 +H -5.02078300 -4.05971500 -0.82018600 +H -7.11140100 -2.72539200 -0.92974500 +H -6.99356200 -0.24843600 -0.77513900 +H -4.81075500 0.87117300 -0.51486400 +""", +) + +entry( + index = 452, + label = "C14H11_27", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,S} {8,B} +4 C u0 p0 c0 {3,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,S} {10,B} +6 C u1 p0 c0 {1,S} {5,S} {17,S} +7 C u0 p0 c0 {2,B} {11,B} {18,S} +8 C u0 p0 c0 {3,B} {12,B} {21,S} +9 C u0 p0 c0 {4,B} {13,B} {22,S} +10 C u0 p0 c0 {5,B} {14,B} {25,S} +11 C u0 p0 c0 {7,B} {12,B} {19,S} +12 C u0 p0 c0 {8,B} {11,B} {20,S} +13 C u0 p0 c0 {9,B} {14,B} {23,S} +14 C u0 p0 c0 {10,B} {13,B} {24,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.33276,0.103932,-3.35405e-05,-2.51662e-08,1.49019e-11,33494.2,46.5199], Tmin=(200,'K'), Tmax=(1059.48,'K')), + NASAPolynomial(coeffs=[14.9333,0.0680751,-3.49911e-05,8.60279e-09,-8.19247e-13,27341.8,-57.3096], Tmin=(1059.48,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (273.969,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 6, 'C-H': 11} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.03147700 1.13137700 0.00992200 +H -0.01098400 0.04642700 0.00402300 +C -1.35812500 1.80088200 0.03176000 +C -1.30205000 3.31222200 0.03914200 +C -2.50456900 4.02449100 0.05990700 +C -2.52597900 5.41205300 0.06773500 +C -1.31827700 6.11006000 0.05456300 +C -0.11868700 5.41659900 0.03402200 +C -0.07507300 4.00847000 0.02575700 +C 1.20346200 3.26795400 0.00397400 +C 2.44677100 3.90595500 -0.01008300 +C 3.64285900 3.19321900 -0.03048900 +C 3.62394800 1.79036900 -0.03744500 +C 2.41901500 1.12406900 -0.02405800 +C 1.17879100 1.82861300 -0.00321100 +H -1.95816300 1.46654400 -0.83035200 +H -1.93421400 1.45705900 0.90637700 +H -3.43970900 3.47233500 0.07014100 +H -3.46997700 5.94474000 0.08397100 +H -1.31302000 7.19426700 0.06034000 +H 0.80210200 5.98471400 0.02413900 +H 2.49947600 4.98693500 -0.00521300 +H 4.58629400 3.72642900 -0.04103500 +H 4.55422700 1.23351800 -0.05336500 +H 2.39275800 0.03940700 -0.02922000 +""", +) + +entry( + index = 453, + label = "C14H11_28", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {6,B} +3 C u0 p0 c0 {1,B} {7,S} {14,B} +4 C u0 p0 c0 {2,B} {9,B} {19,S} +5 C u0 p0 c0 {1,B} {10,B} {22,S} +6 C u0 p0 c0 {2,B} {12,B} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {11,S} {16,S} +9 C u0 p0 c0 {4,B} {10,B} {20,S} +10 C u0 p0 c0 {5,B} {9,B} {21,S} +11 C u0 p0 c0 {8,S} {13,D} {15,S} +12 C u0 p0 c0 {6,B} {14,B} {23,S} +13 C u0 p0 c0 {11,D} {24,S} {25,S} +14 C u1 p0 c0 {3,B} {12,B} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.6789,0.126103,-8.00206e-05,1.1252e-08,4.71713e-12,60345,53.6217], Tmin=(200,'K'), Tmax=(1073.6,'K')), + NASAPolynomial(coeffs=[20.851,0.0586464,-2.9628e-05,7.19251e-09,-6.78974e-13,52839.5,-84.6785], Tmin=(1073.6,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (496.638,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 7, 'C-H': 11} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 34.25 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 17.75 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.09336100 1.38497700 -0.05877800 +C 0.01065800 0.05301000 0.04385200 +C 1.25663600 -0.67946900 -0.03282200 +C 1.34629900 -2.02109600 0.06881800 +C 2.58986000 -2.78690900 0.01181000 +C 3.82015100 -2.18582400 0.01145100 +C 5.06839500 -2.78282700 -0.01510200 +C 5.09461600 -4.16385100 -0.05067300 +C 3.88729800 -4.90889100 -0.06225700 +C 3.91637600 -6.32836700 -0.10323500 +C 2.75868500 -7.06414100 -0.12184500 +C 1.51037500 -6.40541200 -0.10392500 +C 1.44306700 -5.03277000 -0.06319500 +C 2.61788300 -4.23573200 -0.03577000 +H 0.78037100 2.01080100 -0.20981300 +H -1.05104400 1.88687200 0.00546500 +H -0.89083500 -0.53793900 0.19535900 +H 2.16299700 -0.09699500 -0.18423900 +H 0.42598800 -2.57649600 0.21219000 +H 5.98287900 -2.20032800 -0.00658000 +H 6.04125200 -4.69425700 -0.07189200 +H 4.88132000 -6.82408700 -0.12139900 +H 2.79821800 -8.14692800 -0.15335600 +H 0.59568600 -6.98729900 -0.12523300 +H 0.47081900 -4.55861000 -0.06081000 +""", +) + +entry( + index = 454, + label = "C14H11_29", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {8,B} +2 C u0 p0 c0 {1,B} {5,B} {11,B} +3 C u0 p0 c0 {5,B} {7,B} {9,S} +4 C u0 p0 c0 {6,B} {10,S} {14,B} +5 C u0 p0 c0 {2,B} {3,B} {16,S} +6 C u0 p0 c0 {1,B} {4,B} {20,S} +7 C u0 p0 c0 {3,B} {8,B} {18,S} +8 C u0 p0 c0 {1,B} {7,B} {19,S} +9 C u0 p0 c0 {3,S} {13,D} {17,S} +10 C u0 p0 c0 {4,S} {12,D} {15,S} +11 C u0 p0 c0 {2,B} {14,B} {21,S} +12 C u0 p0 c0 {10,D} {22,S} {23,S} +13 C u0 p0 c0 {9,D} {24,S} {25,S} +14 C u1 p0 c0 {4,B} {11,B} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.21048,0.132492,-0.000110167,4.64503e-08,-7.84935e-12,59438.4,49.4562], Tmin=(200,'K'), Tmax=(1383.77,'K')), + NASAPolynomial(coeffs=[21.6977,0.0547108,-2.58538e-05,5.83061e-09,-5.10857e-13,51991.3,-89.1006], Tmin=(1383.77,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (489.633,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 8, 'C-H': 11} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.69 kJ/mol +pivots: [8, 9], dihedral: [7, 8, 9, 10], rotor symmetry: 1, max scan energy: 18.91 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.11969800 1.42107800 0.01335000 +C 0.00019300 0.09084900 0.00187300 +C 1.26381700 -0.64917000 -0.01405900 +C 2.52914000 -0.03458000 -0.01839100 +C 3.73343800 -0.64165500 -0.03269500 +C 3.75519500 -2.07393800 -0.04512100 +C 4.95762700 -2.81497200 -0.06044700 +C 4.96594500 -4.20021300 -0.07221200 +C 6.25240300 -4.90835400 -0.08782700 +C 6.45334200 -6.22915800 -0.10035800 +C 3.71474200 -4.88125700 -0.06853200 +C 2.53226600 -4.19089100 -0.05385300 +C 2.50530100 -2.76959900 -0.04158800 +C 1.29214900 -2.03900800 -0.02618100 +H 0.74983900 2.06945600 0.01152000 +H -1.09250700 1.89710500 0.02491100 +H -0.89682100 -0.52350900 0.00416800 +H 4.66728600 -0.08810100 -0.03502300 +H 5.89993000 -2.27555900 -0.06299600 +H 7.12486200 -4.25866000 -0.08899400 +H 5.64190400 -6.94794700 -0.10022200 +H 7.45667100 -6.63714600 -0.11131000 +H 3.69615600 -5.96418900 -0.07743400 +H 1.59023600 -4.72949600 -0.05126400 +H 0.35338600 -2.58660500 -0.02369300 +""", +) + +entry( + index = 455, + label = "C14H11_30", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {13,S} {17,S} {18,S} +3 C u0 p0 c0 {4,B} {5,B} {7,B} +4 C u0 p0 c0 {1,S} {3,B} {12,B} +5 C u0 p0 c0 {3,B} {6,B} {8,B} +6 C u0 p0 c0 {5,B} {9,B} {20,S} +7 C u0 p0 c0 {3,B} {10,B} {23,S} +8 C u0 p0 c0 {5,B} {11,B} {19,S} +9 C u0 p0 c0 {6,B} {10,B} {21,S} +10 C u0 p0 c0 {7,B} {9,B} {22,S} +11 C u0 p0 c0 {8,B} {12,B} {24,S} +12 C u1 p0 c0 {4,B} {11,B} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {25,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.8807,0.129578,-0.000106264,4.44729e-08,-7.49329e-12,68554.2,50.2819], Tmin=(200,'K'), Tmax=(1380.96,'K')), + NASAPolynomial(coeffs=[20.475,0.0561336,-2.64882e-05,5.96058e-09,-5.21239e-13,61551.2,-80.2289], Tmin=(1380.96,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (565.637,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 5, 'C#C': 1, 'C-H': 11} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: scan job crashed +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.82 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 33.68 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.00105500 -1.28393600 -0.06518000 +C -0.02703700 -0.08291500 -0.03146700 +C -0.02305800 1.37618400 0.00920000 +C 1.40840700 1.97041500 -0.05693200 +C 1.41264800 3.48234600 0.01009400 +C 1.49204100 4.24486500 -1.11111500 +C 1.48378600 5.63376900 -1.20594900 +C 1.37799500 6.33116100 -0.02196600 +C 1.28789300 5.64484900 1.21895500 +C 1.18455200 6.35896100 2.44144300 +C 1.10089000 5.70199000 3.64411200 +C 1.12056700 4.29076600 3.67762900 +C 1.21951900 3.56510700 2.51371000 +C 1.30398900 4.20949000 1.25070000 +H 0.01137400 -2.34560200 -0.09618800 +H -0.60892900 1.76852100 -0.82849100 +H -0.52469100 1.71643900 0.92092200 +H 2.01036000 1.54565100 0.75026600 +H 1.87184300 1.65495700 -0.99325400 +H 1.55642400 6.14438200 -2.15942000 +H 1.36388300 7.41658600 -0.02451900 +H 1.17378100 7.44341800 2.40795600 +H 1.02205200 6.26231600 4.56868000 +H 1.05818500 3.77546100 4.62960800 +H 1.23698200 2.48364000 2.56371400 +""", +) + +entry( + index = 456, + label = "C14H11_31", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {12,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {4,B} {7,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {2,B} {4,B} {24,S} +6 C u0 p0 c0 {2,B} {7,B} {18,S} +7 C u0 p0 c0 {3,B} {6,B} {19,S} +8 C u0 p0 c0 {3,B} {10,B} {20,S} +9 C u0 p0 c0 {4,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {11,B} {21,S} +11 C u0 p0 c0 {9,B} {10,B} {22,S} +12 C u1 p0 c0 {1,S} {13,S} {17,S} +13 C u0 p0 c0 {12,S} {14,T} +14 C u0 p0 c0 {13,T} {25,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.23252,0.127415,-9.40976e-05,3.05649e-08,-2.6226e-12,56191.2,52.8541], Tmin=(200,'K'), Tmax=(1118.35,'K')), + NASAPolynomial(coeffs=[18.4127,0.0612029,-2.99165e-05,6.98554e-09,-6.33262e-13,49754.4,-68.9984], Tmin=(1118.35,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (462.511,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 5, 'C-C': 9, 'C#C': 1, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.09842400 -0.80076600 1.36903800 +C -0.04379500 0.14505200 0.59733200 +C 0.00530300 1.20890000 -0.26681400 +H 0.96229200 1.48357400 -0.70049700 +C -1.19871400 2.02699000 -0.65519800 +C -0.99380500 3.51433400 -0.42495000 +C -0.84473800 4.00551700 0.90081800 +C -0.65784500 5.34220200 1.14221600 +C -0.60130400 6.27755500 0.07509000 +C -0.40827800 7.66657600 0.28708200 +C -0.35921900 8.54020700 -0.77256100 +C -0.50167200 8.06312300 -2.09612900 +C -0.69037700 6.72296000 -2.33430900 +C -0.74532600 5.79453800 -1.26273300 +C -0.94025600 4.40369600 -1.47324800 +H -0.14022500 -1.62499300 2.03758100 +H -1.42136100 1.86332300 -1.71765000 +H -2.06988300 1.67648500 -0.09428400 +H -0.88009300 3.30460400 1.72811300 +H -0.55026100 5.70309100 2.16001300 +H -0.29941200 8.03008200 1.30374700 +H -0.21109300 9.59992900 -0.59788500 +H -0.46157700 8.76183500 -2.92425500 +H -0.80019000 6.35672800 -3.34990500 +H -1.05294700 4.04565900 -2.49251100 +""", +) + +entry( + index = 457, + label = "C14H11_32", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,B} +4 C u0 p0 c0 {2,B} {7,S} {8,B} +5 C u0 p0 c0 {3,B} {9,B} {10,B} +6 C u0 p0 c0 {1,S} {12,D} {17,S} +7 C u1 p0 c0 {4,S} {12,S} {19,S} +8 C u0 p0 c0 {4,B} {9,B} {20,S} +9 C u0 p0 c0 {5,B} {8,B} {21,S} +10 C u0 p0 c0 {5,B} {13,B} {22,S} +11 C u0 p0 c0 {3,B} {14,B} {25,S} +12 C u0 p0 c0 {6,D} {7,S} {18,S} +13 C u0 p0 c0 {10,B} {14,B} {23,S} +14 C u0 p0 c0 {11,B} {13,B} {24,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.33652,0.103934,-3.34437e-05,-2.52912e-08,1.49444e-11,33798.8,45.3791], Tmin=(200,'K'), Tmax=(1059.68,'K')), + NASAPolynomial(coeffs=[14.9628,0.0680553,-3.49891e-05,8.60481e-09,-8.19716e-13,27632.8,-58.6421], Tmin=(1059.68,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (276.498,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 6, 'C-H': 11} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02266900 1.09244700 0.00995300 +H 0.02601100 0.00892900 0.00377200 +C -1.22925000 1.73103100 0.02974700 +C -1.30999100 3.13530800 0.03809200 +C -0.13056600 3.94218700 0.02597600 +C -0.23899300 5.36919000 0.03451500 +C 0.86679300 6.16435200 0.02340500 +C 2.17265400 5.59595300 0.00291100 +C 3.33052300 6.40689600 -0.00864900 +C 4.58930400 5.85002600 -0.02850700 +C 4.73338800 4.44730600 -0.03751500 +C 3.62596400 3.63024000 -0.02664600 +C 2.30937000 4.16906100 -0.00616400 +C 1.14226300 3.34861100 0.00555200 +C 1.27386800 1.84013700 -0.00375800 +H -2.14487700 1.14861700 0.03929000 +H -2.27634800 3.62548000 0.05389600 +H -1.23065500 5.80924400 0.05011800 +H 0.76898800 7.24503400 0.02990600 +H 3.20830800 7.48527400 -0.00163300 +H 5.46847200 6.48415100 -0.03723200 +H 5.72558100 4.01005300 -0.05307600 +H 3.76477100 2.55668600 -0.03378400 +H 1.88760000 1.51732400 0.85387900 +H 1.86437100 1.52594300 -0.88065900 +""", +) + +entry( + index = 458, + label = "C14H11_33", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {14,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {4,B} {7,B} +4 C u0 p0 c0 {3,B} {8,B} {13,S} +5 C u0 p0 c0 {6,B} {8,B} {9,B} +6 C u0 p0 c0 {5,B} {7,B} {10,B} +7 C u0 p0 c0 {3,B} {6,B} {24,S} +8 C u0 p0 c0 {4,B} {5,B} {19,S} +9 C u0 p0 c0 {5,B} {11,B} {20,S} +10 C u0 p0 c0 {6,B} {12,B} {23,S} +11 C u0 p0 c0 {9,B} {12,B} {21,S} +12 C u0 p0 c0 {10,B} {11,B} {22,S} +13 C u0 p0 c0 {4,S} {14,D} {25,S} +14 C u1 p0 c0 {2,S} {13,D} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.25016,0.103229,-3.3129e-05,-2.48598e-08,1.46968e-11,48626.5,45.8903], Tmin=(200,'K'), Tmax=(1057.64,'K')), + NASAPolynomial(coeffs=[14.3505,0.0688257,-3.53159e-05,8.65272e-09,-8.20502e-13,42681.6,-54.3935], Tmin=(1057.64,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (399.84,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 6, 'C-C': 10, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.00910800 1.45191800 0.06846100 +C 1.08789500 2.18745300 0.09546100 +C 2.39721400 1.50661400 0.00745300 +C 3.57419300 2.14622300 0.32965700 +C 4.81917200 1.46765100 0.30459500 +C 6.04121200 2.10616400 0.63783500 +C 7.22807600 1.41266300 0.61277600 +C 7.24779700 0.04612500 0.25328500 +C 6.07906400 -0.60077800 -0.07476400 +C 4.83974100 0.08570600 -0.05929000 +C 3.61318300 -0.54815800 -0.39947900 +C 2.41875900 0.12517100 -0.38150900 +C 1.12747900 -0.51935200 -0.84500400 +C -0.11811100 -0.01711400 -0.06839800 +H 1.07176400 3.26473400 0.23543000 +H 3.55424400 3.19082100 0.62572500 +H 6.02471500 3.15508100 0.91551000 +H 8.15517600 1.91267200 0.86980500 +H 8.18957800 -0.49078100 0.23716800 +H 6.09261400 -1.64994600 -0.35202000 +H 3.63680600 -1.59408600 -0.69241000 +H 0.98215600 -0.26905500 -1.90368700 +H 1.19656000 -1.60857500 -0.78096500 +H -0.16886100 -0.47378900 0.92895000 +H -1.02801700 -0.31458200 -0.59808500 +""", +) + +entry( + index = 459, + label = "C14H11_34", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {8,S} +4 C u0 p0 c0 {3,B} {5,B} {11,B} +5 C u0 p0 c0 {4,B} {9,B} {10,B} +6 C u0 p0 c0 {1,S} {12,D} {17,S} +7 C u0 p0 c0 {2,B} {9,B} {20,S} +8 C u1 p0 c0 {3,S} {12,S} {19,S} +9 C u0 p0 c0 {5,B} {7,B} {21,S} +10 C u0 p0 c0 {5,B} {13,B} {22,S} +11 C u0 p0 c0 {4,B} {14,B} {25,S} +12 C u0 p0 c0 {6,D} {8,S} {18,S} +13 C u0 p0 c0 {10,B} {14,B} {23,S} +14 C u0 p0 c0 {11,B} {13,B} {24,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.39117,0.104988,-3.58789e-05,-2.32525e-08,1.43572e-11,34318.4,46.1085], Tmin=(200,'K'), Tmax=(1059.32,'K')), + NASAPolynomial(coeffs=[15.1306,0.0677339,-3.47537e-05,8.52977e-09,-8.11068e-13,28136.8,-58.8535], Tmin=(1059.32,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (280.8,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 6, 'C-H': 11} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.01839100 1.07353800 0.00909900 +H 0.07579900 -0.00940400 0.00260800 +C -1.18889300 1.70623200 0.02924400 +C -1.29517200 3.11299000 0.03805400 +C -0.13717200 3.94892900 0.02551300 +C 1.13671100 3.34943600 0.00457200 +C 2.29725100 4.14900400 -0.00858200 +C 2.22721800 5.51918800 -0.00148900 +C 0.96837100 6.17710900 0.01947400 +C 0.88302300 7.59209900 0.02676000 +C -0.33369700 8.22977600 0.04679100 +C -1.51902600 7.46732500 0.06052200 +C -1.46498000 6.09105800 0.05393300 +C -0.22971300 5.39782700 0.03324600 +C 1.29950300 1.84345200 -0.00400700 +H -2.10082600 1.11763400 0.03880800 +H -2.28177300 3.55325500 0.05415700 +H 3.26677700 3.65998800 -0.02472400 +H 3.13156600 6.11815300 -0.01193400 +H 1.80436200 8.16542400 0.01597800 +H -0.38585400 9.31263000 0.05202900 +H -2.48070400 7.96785500 0.07644100 +H -2.39401400 5.53683500 0.06506000 +H 1.92227400 1.54222200 0.85468400 +H 1.90055700 1.54952600 -0.88043500 +""", +) + +entry( + index = 460, + label = "C14H11_35", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {5,B} +2 C u0 p0 c0 {1,B} {7,B} {14,B} +3 C u0 p0 c0 {6,S} {8,B} {14,B} +4 C u0 p0 c0 {1,B} {11,B} {21,S} +5 C u0 p0 c0 {1,B} {8,B} {22,S} +6 C u0 p0 c0 {3,S} {9,D} {17,S} +7 C u0 p0 c0 {2,B} {10,B} {18,S} +8 C u0 p0 c0 {3,B} {5,B} {23,S} +9 C u0 p0 c0 {6,D} {12,S} {16,S} +10 C u0 p0 c0 {7,B} {11,B} {19,S} +11 C u0 p0 c0 {4,B} {10,B} {20,S} +12 C u0 p0 c0 {9,S} {13,D} {15,S} +13 C u0 p0 c0 {12,D} {24,S} {25,S} +14 C u1 p0 c0 {2,B} {3,B} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.3776,0.121509,-7.04181e-05,3.93423e-09,6.6835e-12,59894.5,52.8468], Tmin=(200,'K'), Tmax=(1070.49,'K')), + NASAPolynomial(coeffs=[19.1951,0.0617366,-3.15658e-05,7.70225e-09,-7.27098e-13,52797.4,-75.952], Tmin=(1070.49,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (493.033,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 8, 'C-H': 11} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 34.23 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 24.23 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.21860900 1.37613000 0.01295400 +C -0.07248600 0.04436100 0.00235900 +C 1.20333600 -0.63950600 -0.01250600 +C 1.33805800 -1.98008400 -0.02297000 +C 2.60029600 -2.71332700 -0.03794100 +C 3.84360200 -2.14161500 -0.04268600 +C 5.07932900 -2.78242300 -0.05657000 +C 6.33820600 -2.12193200 -0.06067900 +C 7.50254800 -2.84861900 -0.07457700 +C 7.46791600 -4.26374600 -0.08504500 +C 6.26697300 -4.93196500 -0.08144900 +C 5.03963500 -4.22353900 -0.06725400 +C 3.77276100 -4.86572700 -0.06294400 +C 2.60412900 -4.14824400 -0.04898200 +H 0.64026500 2.03967200 0.01089900 +H -1.19708900 1.84048200 0.02398000 +H -0.95989700 -0.58591900 0.00490600 +H 2.09674200 -0.01844400 -0.01518600 +H 0.43938200 -2.59318500 -0.02024000 +H 6.35761700 -1.03857400 -0.05265900 +H 8.45892200 -2.33815700 -0.07765800 +H 8.39801500 -4.82051000 -0.09599100 +H 6.24235000 -6.01693100 -0.08943100 +H 3.74043700 -5.94997700 -0.07091500 +H 1.64885200 -4.66452400 -0.04591600 +""", +) + +entry( + index = 461, + label = "C14H11_36", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {6,S} {7,S} {15,S} {16,S} +2 C u0 p0 c0 {3,B} {4,B} {6,S} +3 C u0 p0 c0 {2,B} {5,B} {12,B} +4 C u0 p0 c0 {2,B} {8,S} {9,B} +5 C u0 p0 c0 {3,B} {10,B} {11,B} +6 C u1 p0 c0 {1,S} {2,S} {17,S} +7 C u0 p0 c0 {1,S} {8,D} {18,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {4,B} {10,B} {20,S} +10 C u0 p0 c0 {5,B} {9,B} {21,S} +11 C u0 p0 c0 {5,B} {13,B} {22,S} +12 C u0 p0 c0 {3,B} {14,B} {25,S} +13 C u0 p0 c0 {11,B} {14,B} {23,S} +14 C u0 p0 c0 {12,B} {13,B} {24,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,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} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.38829,0.104954,-3.57927e-05,-2.331e-08,1.43692e-11,35142.2,45.8999], Tmin=(200,'K'), Tmax=(1059.3,'K')), + NASAPolynomial(coeffs=[15.0975,0.0678146,-3.48022e-05,8.5413e-09,-8.12027e-13,28969.4,-58.8808], Tmin=(1059.3,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (287.651,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 6, 'C-H': 11} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.05454000 1.13462500 0.00959500 +H -0.07467900 0.05213600 0.00419100 +C -1.38646700 1.81471300 0.03222600 +C -1.29963800 3.30930600 0.03845500 +C -0.11747200 3.94784200 0.02515100 +C 1.14857100 3.24866600 0.00386100 +C 2.36034900 3.96198000 -0.00913000 +C 3.57572600 3.31998200 -0.02972100 +C 3.64897300 1.89372000 -0.03893400 +C 4.90020600 1.23417000 -0.06065500 +C 4.98243500 -0.14091500 -0.06993500 +C 3.80413800 -0.90571000 -0.05756500 +C 2.57016000 -0.28351600 -0.03626700 +C 2.45000400 1.12073600 -0.02633500 +C 1.15251900 1.80779000 -0.00402800 +H -1.99443900 1.47853300 -0.82657800 +H -1.96944300 1.46987200 0.90482400 +H -2.22814900 3.87057500 0.05435100 +H -0.08732900 5.03352200 0.03019800 +H 2.32195800 5.04675600 -0.00263100 +H 4.49892800 3.88871300 -0.03956700 +H 5.80253100 1.83696900 -0.07010600 +H 5.94904000 -0.63161800 -0.08672900 +H 3.86125900 -1.98834500 -0.06471400 +H 1.68086000 -0.90061300 -0.02717600 +""", +) + +entry( + index = 462, + label = "C14H11_37", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {1,B} {6,B} {7,B} +5 C u0 p0 c0 {3,B} {6,B} {16,S} +6 C u0 p0 c0 {4,B} {5,B} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {18,S} +8 C u0 p0 c0 {1,B} {11,B} {21,S} +9 C u0 p0 c0 {3,S} {13,D} {15,S} +10 C u0 p0 c0 {7,B} {11,B} {19,S} +11 C u0 p0 c0 {8,B} {10,B} {20,S} +12 C u0 p0 c0 {2,S} {14,D} {22,S} +13 C u0 p0 c0 {9,D} {23,S} {24,S} +14 C u1 p0 c0 {12,D} {25,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.60317,0.13174,-0.000101199,3.44963e-08,-3.37543e-12,61371.2,51.8392], Tmin=(200,'K'), Tmax=(1120.47,'K')), + NASAPolynomial(coeffs=[20.3316,0.0584281,-2.88559e-05,6.80453e-09,-6.22044e-13,54349.5,-81.63], Tmin=(1120.47,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (505.373,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (598.642,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 8, 'C-H': 11} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 17.16 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 30.88 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.27636000 0.87628900 -0.13184600 +H -0.80179600 0.89707600 -0.18909000 +C 1.27645400 1.72344500 -0.06177000 +C 1.17954000 3.21091900 -0.05559200 +C 0.38493500 3.90348800 -0.97185700 +C -0.38453700 3.21096900 -2.02078500 +C -1.50456400 3.65939700 -2.59499100 +C 0.36441900 5.32744700 -0.92890900 +C 1.09559200 6.03193800 -0.01497400 +C 1.90574900 5.36140000 0.93668400 +C 2.66991700 6.07335900 1.89445300 +C 3.43928600 5.41097600 2.81992200 +C 3.46514700 4.00010200 2.82787500 +C 2.73534300 3.28170100 1.90973100 +C 1.94580000 3.93193600 0.92298400 +H 2.28607200 1.31852200 0.02513400 +H 0.01169400 2.25260800 -2.34080600 +H -1.98939600 3.09552800 -3.38306300 +H -1.98516900 4.58391100 -2.29395800 +H -0.22024700 5.85717400 -1.67092300 +H 1.07463300 7.11669900 -0.01506700 +H 2.63212700 7.15773200 1.88547800 +H 4.01813400 5.96625500 3.54915000 +H 4.05894200 3.47819000 3.56988000 +H 2.74837300 2.20054700 1.95504900 +""", +) + +entry( + index = 463, + label = "C14H11_38", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {6,S} {7,S} {15,S} {16,S} +2 C u0 p0 c0 {3,B} {6,S} {8,B} +3 C u0 p0 c0 {2,B} {9,B} {10,S} +4 C u0 p0 c0 {5,B} {9,B} {11,B} +5 C u0 p0 c0 {4,B} {8,B} {12,B} +6 C u1 p0 c0 {1,S} {2,S} {17,S} +7 C u0 p0 c0 {1,S} {10,D} {18,S} +8 C u0 p0 c0 {2,B} {5,B} {25,S} +9 C u0 p0 c0 {3,B} {4,B} {20,S} +10 C u0 p0 c0 {3,S} {7,D} {19,S} +11 C u0 p0 c0 {4,B} {13,B} {21,S} +12 C u0 p0 c0 {5,B} {14,B} {24,S} +13 C u0 p0 c0 {11,B} {14,B} {22,S} +14 C u0 p0 c0 {12,B} {13,B} {23,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.39312,0.105088,-3.61388e-05,-2.29969e-08,1.42752e-11,35661.8,45.6114], Tmin=(200,'K'), Tmax=(1059.13,'K')), + NASAPolynomial(coeffs=[15.0972,0.0678042,-3.4782e-05,8.53204e-09,-8.1076e-13,29495.8,-59.1561], Tmin=(1059.13,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (291.97,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 6, 'C-H': 11} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.06324200 1.12481800 0.00918300 +H -0.04323000 0.03960100 0.00304200 +C -1.39668400 1.79718100 0.03198900 +C -1.31660600 3.29574900 0.03861300 +C -0.15176200 3.95697700 0.02557800 +C 1.13690300 3.27826000 0.00375600 +C 2.32241300 3.96778400 -0.00922500 +C 3.58546200 3.30926200 -0.03075400 +C 4.80691800 4.01702200 -0.04411200 +C 6.01461000 3.35014100 -0.06505600 +C 6.04484600 1.93841100 -0.07349500 +C 4.87286100 1.21820800 -0.06084500 +C 3.61210500 1.87393700 -0.03920300 +C 2.39400700 1.16713600 -0.02576800 +C 1.14676900 1.82221300 -0.00436100 +H -2.00379200 1.46425000 -0.82755300 +H -1.97865100 1.45526800 0.90529500 +H -2.25349700 3.84358700 0.05481700 +H -0.14283200 5.04293700 0.03110700 +H 2.30656100 5.05394100 -0.00308100 +H 4.78243200 5.10204300 -0.03767700 +H 6.94392100 3.90819400 -0.07520000 +H 6.99840800 1.42253500 -0.09009100 +H 4.89597800 0.13332600 -0.06724800 +H 2.41606200 0.08164000 -0.03200800 +""", +) + +entry( + index = 464, + label = "C14H11_39", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {15,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {9,S} {10,B} +4 C u0 p0 c0 {2,B} {7,S} {8,B} +5 C u0 p0 c0 {1,S} {11,D} {16,S} +6 C u0 p0 c0 {1,S} {12,D} {17,S} +7 C u1 p0 c0 {4,S} {11,S} {18,S} +8 C u0 p0 c0 {4,B} {14,B} {25,S} +9 C u0 p0 c0 {3,S} {13,D} {22,S} +10 C u0 p0 c0 {3,B} {14,B} {23,S} +11 C u0 p0 c0 {5,D} {7,S} {19,S} +12 C u0 p0 c0 {6,D} {13,S} {20,S} +13 C u0 p0 c0 {9,D} {12,S} {21,S} +14 C u0 p0 c0 {8,B} {10,B} {24,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.41777,0.104978,-3.51911e-05,-2.41962e-08,1.46965e-11,44610.8,45.7137], Tmin=(200,'K'), Tmax=(1060.55,'K')), + NASAPolynomial(coeffs=[15.4227,0.0673553,-3.46039e-05,8.51509e-09,-8.12315e-13,38310,-61.0366], Tmin=(1060.55,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (366.351,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 6, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.02248200 0.99624100 0.08874200 +H 0.00653000 -0.08705600 0.10296600 +C -1.25246600 1.66958900 0.02260600 +C -1.32074100 3.03567500 -0.00012700 +C -0.10258700 3.90446500 0.13052000 +C -0.15062700 4.71794500 1.41741100 +C 0.66103100 5.76367000 1.63565000 +C 1.75282400 6.15190700 0.76402600 +C 2.50875500 5.30871100 0.02242200 +C 2.41923800 3.84935200 -0.03850400 +C 3.62241100 3.12973100 -0.19003000 +C 3.63585400 1.74067300 -0.17104900 +C 2.44660000 1.03867900 -0.03730500 +C 1.21699000 1.71724000 0.06473600 +C 1.20936900 3.13794000 0.07019700 +H -2.16803600 1.08867400 -0.02569800 +H -2.27974200 3.53897800 -0.06291800 +H -0.08996800 4.63658300 -0.69402100 +H -0.88638100 4.43129900 2.16232200 +H 0.51692800 6.36068800 2.53258000 +H 2.05331200 7.19599900 0.79260900 +H 3.36439800 5.73626800 -0.49429400 +H 4.55205800 3.67872000 -0.29343500 +H 4.57451900 1.20685700 -0.26860800 +H 2.44790300 -0.04622800 -0.04608600 +""", +) + +entry( + index = 465, + label = "C14H11_40", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {6,S} {7,S} {15,S} {16,S} +2 C u0 p0 c0 {3,B} {4,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {12,B} +4 C u0 p0 c0 {2,B} {8,S} {9,B} +5 C u0 p0 c0 {2,B} {10,B} {11,B} +6 C u1 p0 c0 {1,S} {3,S} {17,S} +7 C u0 p0 c0 {1,S} {8,D} {18,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {4,B} {13,B} {20,S} +10 C u0 p0 c0 {5,B} {13,B} {22,S} +11 C u0 p0 c0 {5,B} {14,B} {23,S} +12 C u0 p0 c0 {3,B} {14,B} {25,S} +13 C u0 p0 c0 {9,B} {10,B} {21,S} +14 C u0 p0 c0 {11,B} {12,B} {24,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,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} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.41711,0.105614,-3.75791e-05,-2.17209e-08,1.3899e-11,40356.2,46.1206], Tmin=(200,'K'), Tmax=(1058.9,'K')), + NASAPolynomial(coeffs=[15.198,0.0674983,-3.45535e-05,8.46314e-09,-8.03324e-13,34185,-59.1582], Tmin=(1058.9,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (330.996,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 6, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.73611600 0.49307900 0.31496300 +C -0.32623400 -0.00691700 0.01546000 +C 0.35070900 1.26487500 -0.24871100 +C 0.28732700 -1.29478200 -0.10565900 +C -1.73289600 0.03886300 0.30678900 +C 1.73048700 1.46213200 -0.22388600 +C 2.73143300 -0.78579600 -0.48253800 +C 1.64219100 -1.54566500 -0.62100200 +C -2.45236100 1.26330800 0.21282400 +C -0.47143100 -2.43918700 0.16535500 +C -2.43286700 -1.14816400 0.62484400 +C -0.45904900 2.42049600 -0.45138500 +C -1.80560000 -2.37221300 0.57092500 +C -1.82627200 2.42020900 -0.21369700 +H 2.50559700 0.26119500 1.36605000 +H 3.72929000 0.94514900 0.30472500 +H 2.09157900 2.43849100 -0.53117800 +H 3.65880800 -1.10122100 -0.95081800 +H 1.74557300 -2.48534800 -1.15736500 +H 0.00112100 -3.40840700 0.04787800 +H -2.34935400 -3.28152000 0.80085700 +H -3.48541600 -1.07751900 0.87717000 +H -3.51310500 1.25841200 0.43683600 +H -2.39460300 3.33560500 -0.33579700 +H 0.03895600 3.34492400 -0.72263800 +""", +) + +entry( + index = 466, + label = "C15H12", + molecule = +""" +1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {12,B} +4 C u0 p0 c0 {3,B} {5,B} {8,B} +5 C u0 p0 c0 {4,B} {6,B} {9,B} +6 C u0 p0 c0 {5,B} {10,B} {11,B} +7 C u0 p0 c0 {2,B} {13,B} {19,S} +8 C u0 p0 c0 {4,B} {13,B} {21,S} +9 C u0 p0 c0 {5,B} {14,B} {22,S} +10 C u0 p0 c0 {6,B} {15,B} {25,S} +11 C u0 p0 c0 {6,B} {12,B} {26,S} +12 C u0 p0 c0 {3,B} {11,B} {27,S} +13 C u0 p0 c0 {7,B} {8,B} {20,S} +14 C u0 p0 c0 {9,B} {15,B} {23,S} +15 C u0 p0 c0 {10,B} {14,B} {24,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {13,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {15,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.14192,0.118015,-5.39491e-05,-9.9107e-09,1.06103e-11,16870.2,48.5942], Tmin=(200,'K'), Tmax=(1057.64,'K')), + NASAPolynomial(coeffs=[15.6063,0.0726892,-3.6672e-05,8.82903e-09,-8.23188e-13,10627.6,-61.4301], Tmin=(1057.64,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (135.422,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 7, 'C-H': 12} +1D rotors: +pivots: [1, 2], dihedral: [16, 1, 2, 3], rotor symmetry: 3, max scan energy: 8.04 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02392700 1.53520300 -0.02745600 +C -0.01114800 0.02481600 -0.01886900 +C -0.02714500 -0.66856200 -1.21477300 +C -0.01608900 -2.07157400 -1.24022300 +C 0.01060600 -2.78831100 -0.06481300 +C 0.02757100 -2.13282500 1.18644300 +C 0.05516400 -2.86612400 2.44537900 +C 0.06587700 -4.27825600 2.51404500 +C 0.09204000 -4.94147400 3.72380900 +C 0.10894400 -4.22118000 4.93064900 +C 0.09899900 -2.84443400 4.89889300 +C 0.07214300 -2.14368300 3.67188400 +C 0.06152700 -0.71324100 3.64388700 +C 0.03514200 -0.02968300 2.47115600 +C 0.01699200 -0.70637500 1.20540700 +H 0.86293400 1.95242600 0.45994400 +H -0.04626700 1.91032100 -1.05175100 +H -0.89896200 1.93737500 0.49287700 +H -0.04871200 -0.11772000 -2.14930200 +H -0.02887100 -2.59215600 -2.19130800 +H 0.01863100 -3.86891200 -0.11215800 +H 0.05307900 -4.86421000 1.60458000 +H 0.09946100 -6.02554100 3.74185100 +H 0.12964200 -4.74778900 5.87800800 +H 0.11178100 -2.27443500 5.82219800 +H 0.07520000 -0.17910500 4.58835100 +H 0.02778100 1.05251800 2.48820200 +""", +) + +entry( + index = 467, + label = "C16H9_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,B} {6,B} +2 C u0 p0 c0 {1,B} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {8,B} {9,B} +4 C u0 p0 c0 {2,B} {10,B} {11,B} +5 C u0 p0 c0 {1,B} {12,B} {15,B} +6 C u0 p0 c0 {1,B} {7,B} {14,B} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {3,B} {7,B} {18,S} +9 C u0 p0 c0 {3,B} {13,B} {19,S} +10 C u0 p0 c0 {4,B} {13,B} {21,S} +11 C u0 p0 c0 {4,B} {12,B} {22,S} +12 C u0 p0 c0 {5,B} {11,B} {23,S} +13 C u0 p0 c0 {9,B} {10,B} {20,S} +14 C u0 p0 c0 {6,B} {16,B} {24,S} +15 C u0 p0 c0 {5,B} {16,B} {25,S} +16 C u1 p0 c0 {14,B} {15,B} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {13,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {15,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.90368,0.110839,-4.16584e-05,-2.17019e-08,1.44141e-11,54348.1,46.1294], Tmin=(200,'K'), Tmax=(1066.34,'K')), + NASAPolynomial(coeffs=[17.42,0.066524,-3.47782e-05,8.66768e-09,-8.34425e-13,47345.7,-73.5131], Tmin=(1066.34,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (447.041,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 8, 'C-C': 11, 'C-H': 9} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.01590100 1.38721600 0.00897300 +C 1.10017500 2.18326000 0.00275500 +C 2.35524300 1.53863200 -0.01254800 +C 3.58906700 2.27242900 -0.02022200 +C 4.78842700 1.63472400 -0.03508800 +C 4.87367700 0.20183800 -0.04378900 +C 6.10142200 -0.47522400 -0.05920500 +C 6.14800700 -1.86545800 -0.06729300 +C 4.97397600 -2.61157900 -0.06021000 +C 3.72213200 -1.98017000 -0.04486800 +C 2.49105500 -2.71847800 -0.03720600 +C 1.28776900 -2.08822300 -0.02230300 +C 1.19727300 -0.65561000 -0.01358900 +C -0.04318400 0.01662200 0.00181900 +C 2.40326200 0.11063900 -0.02082600 +C 3.66421300 -0.55475900 -0.03645300 +H 1.04397200 3.26663900 0.00906400 +H 3.54318900 3.35625000 -0.01392600 +H 5.71127200 2.20543300 -0.04077500 +H 7.02131800 0.09986300 -0.06486000 +H 7.10679900 -2.37142700 -0.07923400 +H 5.01842800 -3.69550300 -0.06649800 +H 2.54078800 -3.80238900 -0.04355300 +H 0.36717000 -2.66205800 -0.01663500 +H -0.96923000 -0.54849700 0.00756000 +""", +) + +entry( + index = 468, + label = "C16H9_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,B} {4,B} {5,B} +2 C u0 p0 c0 {3,B} {6,B} {12,B} +3 C u0 p0 c0 {1,B} {2,B} {11,B} +4 C u0 p0 c0 {1,B} {7,B} {8,S} +5 C u0 p0 c0 {1,B} {9,S} {10,B} +6 C u0 p0 c0 {2,B} {7,B} {14,B} +7 C u0 p0 c0 {4,B} {6,B} {18,S} +8 C u0 p0 c0 {4,S} {9,D} {19,S} +9 C u0 p0 c0 {5,S} {8,D} {20,S} +10 C u0 p0 c0 {5,B} {13,B} {21,S} +11 C u0 p0 c0 {3,B} {13,B} {23,S} +12 C u0 p0 c0 {2,B} {15,B} {17,S} +13 C u0 p0 c0 {10,B} {11,B} {22,S} +14 C u0 p0 c0 {6,B} {16,B} {25,S} +15 C u0 p0 c0 {12,B} {16,B} {24,S} +16 C u1 p0 c0 {14,B} {15,B} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {15,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.07384,0.113689,-4.76467e-05,-1.69929e-08,1.31107e-11,63913.2,48.0735], Tmin=(200,'K'), Tmax=(1066.52,'K')), + NASAPolynomial(coeffs=[18.0835,0.0654427,-3.4086e-05,8.46982e-09,-8.13507e-13,56778.1,-75.4316], Tmin=(1066.52,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (526.499,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (606.956,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 8, 'C-H': 9} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02181900 1.39961900 0.01046700 +C 1.11948300 2.18196900 0.00560900 +C 2.33665200 1.51127900 -0.00998100 +C 2.40606900 0.10407100 -0.02039800 +C 1.18661900 -0.65658900 -0.01458200 +C -0.05292200 0.04002900 0.00139900 +C 1.19451600 -2.09877600 -0.02454900 +C 2.38266700 -2.76658400 -0.03987500 +C 2.79081600 -4.17629900 -0.05330500 +C 4.14979500 -4.24103300 -0.06628000 +C 4.70224600 -2.87722200 -0.06200600 +C 5.97024600 -2.32660500 -0.07000600 +C 6.08729300 -0.91694600 -0.06141400 +C 4.98295600 -0.07747200 -0.04539900 +C 3.67110100 -0.61831900 -0.03694400 +C 3.59340500 -2.00428600 -0.04573900 +H 1.08012100 3.26510100 0.01342700 +H 3.25295400 2.09034900 -0.01424800 +H -0.98199600 -0.52084200 0.00595900 +H 0.24077700 -2.61730900 -0.01942500 +H 2.11284900 -5.01862000 -0.05282300 +H 4.74040800 -5.14725300 -0.07797700 +H 6.86329100 -2.94211700 -0.08257100 +H 7.07823000 -0.47658900 -0.06766200 +H 5.14085300 0.99433600 -0.03956600 +""", +) + +entry( + index = 469, + label = "C16H10_1", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,B} +2 C u0 p0 c0 {1,B} {4,B} {11,B} +3 C u0 p0 c0 {1,B} {6,B} {9,B} +4 C u0 p0 c0 {2,B} {8,B} {10,B} +5 C u0 p0 c0 {6,B} {12,B} {15,S} +6 C u0 p0 c0 {3,B} {5,B} {19,S} +7 C u0 p0 c0 {1,B} {12,B} {18,S} +8 C u0 p0 c0 {4,B} {9,B} {20,S} +9 C u0 p0 c0 {3,B} {8,B} {21,S} +10 C u0 p0 c0 {4,B} {13,B} {22,S} +11 C u0 p0 c0 {2,B} {14,B} {25,S} +12 C u0 p0 c0 {5,B} {7,B} {17,S} +13 C u0 p0 c0 {10,B} {14,B} {23,S} +14 C u0 p0 c0 {11,B} {13,B} {24,S} +15 C u0 p0 c0 {5,S} {16,T} +16 C u0 p0 c0 {15,T} {26,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.8665,0.130482,-8.3497e-05,1.42015e-08,3.64369e-12,48922.8,51.6327], Tmin=(200,'K'), Tmax=(1075.57,'K')), + NASAPolynomial(coeffs=[19.6484,0.0647508,-3.24924e-05,7.79189e-09,-7.24807e-13,41747.6,-81.1611], Tmin=(1075.57,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (401.62,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 7, 'C#C': 1, 'C-H': 10} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.00075900 -1.25241800 -0.00621700 +C -0.01395900 -0.04824900 -0.00001900 +C -0.02046800 1.37863900 0.00724800 +C 1.19782500 2.10122000 0.00135600 +C 1.19778400 3.47722800 0.00838100 +C -1.21333500 2.08943400 0.02020900 +C -1.23038000 3.49778800 0.02757000 +C -0.00376800 4.22178200 0.02163300 +C -0.03762000 5.67574800 0.02944200 +C -1.29897200 6.33827100 0.04290300 +C -2.50713200 5.56569000 0.04847200 +C -2.47576800 4.20999300 0.04112500 +C -1.34478500 7.74985600 0.05069400 +C -0.18845700 8.49922300 0.04539800 +C 1.05843900 7.85139000 0.03206500 +C 1.12896000 6.47325500 0.02431200 +H 0.01097800 -2.31457000 -0.01163900 +H 2.13311400 1.55520300 -0.00881900 +H 2.15077500 3.98972300 0.00346400 +H -2.15432000 1.55140500 0.02491600 +H -3.45481600 6.09370300 0.05884600 +H -3.39660000 3.63665300 0.04549600 +H -2.31357500 8.23833000 0.06105000 +H -0.23803200 9.58207700 0.05143600 +H 1.97109200 8.43652100 0.02780100 +H 2.10416100 6.00400900 0.01408700 +""", +) + +entry( + index = 470, + label = "C16H10_2", + molecule = +""" +1 C u0 p0 c0 {2,B} {5,B} {6,B} +2 C u0 p0 c0 {1,B} {3,B} {8,B} +3 C u0 p0 c0 {2,B} {4,B} {12,B} +4 C u0 p0 c0 {3,B} {7,B} {13,B} +5 C u0 p0 c0 {1,B} {7,B} {11,S} +6 C u0 p0 c0 {1,B} {9,B} {10,S} +7 C u0 p0 c0 {4,B} {5,B} {17,S} +8 C u0 p0 c0 {2,B} {14,B} {18,S} +9 C u0 p0 c0 {6,B} {14,B} {20,S} +10 C u0 p0 c0 {6,S} {11,D} {21,S} +11 C u0 p0 c0 {5,S} {10,D} {22,S} +12 C u0 p0 c0 {3,B} {15,B} {23,S} +13 C u0 p0 c0 {4,B} {16,B} {26,S} +14 C u0 p0 c0 {8,B} {9,B} {19,S} +15 C u0 p0 c0 {12,B} {16,B} {24,S} +16 C u0 p0 c0 {13,B} {15,B} {25,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {14,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {15,S} +25 H u0 p0 c0 {16,S} +26 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.05119,0.11222,-3.80589e-05,-2.6149e-08,1.58941e-11,33352.5,47.3955], Tmin=(200,'K'), Tmax=(1065.31,'K')), + NASAPolynomial(coeffs=[17.154,0.0699603,-3.64486e-05,9.07211e-09,-8.73277e-13,26288.3,-72.0869], Tmin=(1065.31,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (272.381,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 8, 'C-H': 10} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.01322000 1.43607400 0.01350700 +C 1.25658100 2.16845300 0.00210300 +C 1.23977600 3.53124100 0.00643900 +C -0.02719000 4.19615400 0.02237700 +C -1.26523100 3.56771000 0.03412200 +C -2.39172800 4.42964600 0.04916100 +C -2.22035200 5.80658700 0.05137300 +C -0.94262100 6.41308400 0.03903800 +C 0.17099400 5.59351900 0.02435600 +C 1.62740900 5.80046400 0.00889500 +C 2.25349500 4.59220800 -0.00159500 +C -1.25308800 2.11162100 0.02948800 +C -2.42677300 1.33474800 0.03988900 +C -2.37683600 -0.04682700 0.03494300 +C -1.13959100 -0.70908800 0.01929400 +C 0.02953000 0.02373400 0.00883800 +H 2.18381300 1.60348900 -0.00991500 +H -3.39749400 4.02688500 0.05915300 +H -3.09862400 6.44262400 0.06300300 +H -0.85893500 7.49459600 0.04129800 +H 2.11468400 6.76626800 0.00634300 +H 3.32240700 4.42920500 -0.01387700 +H -3.39064500 1.82936300 0.05206300 +H -3.29705900 -0.61999700 0.04323400 +H -1.10350100 -1.79246900 0.01545300 +H 0.98866700 -0.48370300 -0.00338600 +""", +) + +entry( + index = 471, + label = "C16H10_3", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,B} +2 C u0 p0 c0 {1,B} {4,B} {9,B} +3 C u0 p0 c0 {1,B} {5,B} {8,B} +4 C u0 p0 c0 {2,B} {6,B} {10,B} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {4,B} {5,B} {21,S} +7 C u0 p0 c0 {1,B} {11,B} {17,S} +8 C u0 p0 c0 {3,B} {12,B} {20,S} +9 C u0 p0 c0 {2,B} {13,B} {22,S} +10 C u0 p0 c0 {4,B} {14,B} {25,S} +11 C u0 p0 c0 {7,B} {12,B} {18,S} +12 C u0 p0 c0 {8,B} {11,B} {19,S} +13 C u0 p0 c0 {9,B} {14,B} {23,S} +14 C u0 p0 c0 {10,B} {13,B} {24,S} +15 C u0 p0 c0 {5,S} {16,T} +16 C u0 p0 c0 {15,T} {26,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.85557,0.130285,-8.30728e-05,1.38521e-08,3.74573e-12,48814.9,51.5015], Tmin=(200,'K'), Tmax=(1075.31,'K')), + NASAPolynomial(coeffs=[19.5989,0.0648306,-3.25443e-05,7.80657e-09,-7.26305e-13,41650.5,-81.0086], Tmin=(1075.31,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (400.727,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 7, 'C#C': 1, 'C-H': 10} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.01426300 -1.20870800 -0.00731500 +C 0.01165900 -0.00404800 -0.00137800 +C -0.00038900 1.42305400 0.00632000 +C 1.24545700 2.16848400 -0.00014700 +C 1.21147000 3.59219900 0.00774800 +C 2.44401800 4.28322900 0.00092500 +C 3.64900000 3.61209600 -0.01282700 +C 3.67437400 2.20882500 -0.02038700 +C 2.49041500 1.50341000 -0.01409500 +C -1.19527900 2.09026400 0.01996500 +C -1.26709100 3.51509200 0.02838200 +C -0.06971800 4.28436200 0.02240900 +C -0.18978600 5.69132600 0.03128200 +C -1.42479900 6.30825300 0.04531900 +C -2.60373900 5.54315100 0.05116400 +C -2.52104500 4.16867700 0.04275700 +H 0.00893300 -2.27098100 -0.01277900 +H 2.45332900 5.36506100 0.00648200 +H 4.57739800 4.17196600 -0.01782900 +H 4.62142600 1.68151000 -0.03117500 +H 2.49900500 0.42052300 -0.01975600 +H -2.11986800 1.52461600 0.02474600 +H 0.69757300 6.31037400 0.02713600 +H -1.48400500 7.39075200 0.05185100 +H -3.57022700 6.03374100 0.06224400 +H -3.42205500 3.56435500 0.04716100 +""", +) + +entry( + index = 472, + label = "C16H10_4", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {10,B} +3 C u0 p0 c0 {1,B} {7,B} {8,B} +4 C u0 p0 c0 {2,B} {9,B} {11,B} +5 C u0 p0 c0 {6,B} {12,B} {15,S} +6 C u0 p0 c0 {1,B} {5,B} {17,S} +7 C u0 p0 c0 {3,B} {12,B} {18,S} +8 C u0 p0 c0 {3,B} {9,B} {20,S} +9 C u0 p0 c0 {4,B} {8,B} {21,S} +10 C u0 p0 c0 {2,B} {13,B} {22,S} +11 C u0 p0 c0 {4,B} {14,B} {25,S} +12 C u0 p0 c0 {5,B} {7,B} {19,S} +13 C u0 p0 c0 {10,B} {14,B} {23,S} +14 C u0 p0 c0 {11,B} {13,B} {24,S} +15 C u0 p0 c0 {5,S} {16,T} +16 C u0 p0 c0 {15,T} {26,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.86397,0.130418,-8.33326e-05,1.40496e-08,3.69171e-12,48881.1,51.6239], Tmin=(200,'K'), Tmax=(1075.43,'K')), + NASAPolynomial(coeffs=[19.6381,0.0647715,-3.25075e-05,7.7966e-09,-7.25334e-13,41707,-81.1161], Tmin=(1075.43,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (401.274,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 7, 'C#C': 1, 'C-H': 10} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.03982800 -1.23235200 -0.00327000 +C 0.01997800 -0.02819100 0.00345700 +C 0.00661300 1.39890000 0.01093400 +C -1.19874100 2.09366100 0.03121600 +C -1.24597100 3.50107100 0.03896900 +C -0.01316500 4.21479300 0.02537900 +C 1.20368300 3.49617000 0.00487300 +C 1.22414800 2.12262700 -0.00235100 +C -0.01996600 5.64665400 0.03247700 +C -1.18510200 6.34230000 0.05194900 +C -2.45189200 5.67129200 0.06629000 +C -2.49724800 4.24778000 0.06005100 +C -3.76527400 3.62602500 0.07478800 +C -4.92963700 4.36708600 0.09464900 +C -4.87910800 5.77111800 0.10063900 +C -3.65728400 6.40767200 0.08658300 +H 0.05553500 -2.29441000 -0.00926600 +H -2.11290100 1.51638700 0.04109700 +H 2.13560200 4.05149600 -0.00541000 +H 2.16177400 1.58104400 -0.01824400 +H 0.93205900 6.16665500 0.02169600 +H -1.17785300 7.42717200 0.05703800 +H -3.83843500 2.54631200 0.07062700 +H -5.88830000 3.86100700 0.10575700 +H -5.79681900 6.34787100 0.11629300 +H -3.60414300 7.49137900 0.09098000 +""", +) + +entry( + index = 473, + label = "C16H10_5", + molecule = +""" +1 C u0 p0 c0 {4,B} {5,B} {6,B} +2 C u0 p0 c0 {3,B} {5,S} {7,B} +3 C u0 p0 c0 {2,B} {4,S} {8,B} +4 C u0 p0 c0 {1,B} {3,S} {9,B} +5 C u0 p0 c0 {1,B} {2,S} {12,B} +6 C u0 p0 c0 {1,B} {10,B} {11,B} +7 C u0 p0 c0 {2,B} {14,B} {19,S} +8 C u0 p0 c0 {3,B} {13,B} {20,S} +9 C u0 p0 c0 {4,B} {15,B} {21,S} +10 C u0 p0 c0 {6,B} {15,B} {23,S} +11 C u0 p0 c0 {6,B} {16,B} {24,S} +12 C u0 p0 c0 {5,B} {16,B} {26,S} +13 C u0 p0 c0 {8,B} {14,B} {17,S} +14 C u0 p0 c0 {7,B} {13,B} {18,S} +15 C u0 p0 c0 {9,B} {10,B} {22,S} +16 C u0 p0 c0 {11,B} {12,B} {25,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {14,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {15,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {16,S} +26 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.95459,0.110715,-3.5042e-05,-2.84139e-08,1.64955e-11,29927.6,46.4269], Tmin=(200,'K'), Tmax=(1065.22,'K')), + NASAPolynomial(coeffs=[16.7272,0.0706602,-3.68822e-05,9.1902e-09,-8.85117e-13,22961.8,-70.5599], Tmin=(1065.22,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (243.948,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 8, 'C-H': 10} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.03075200 1.41385900 0.01280400 +C 1.16746300 2.12814100 0.00171700 +C 2.39613700 1.46164500 -0.01693300 +C 2.41024700 0.07283300 -0.02437400 +C 1.18556900 -0.65717300 -0.01293200 +C -0.02915400 0.01597600 0.00556100 +C 1.51039700 -2.09655100 -0.02438000 +C 0.78500800 -3.26798300 -0.02140800 +C 1.48474800 -4.50500000 -0.03647400 +C 2.86425300 -4.57760100 -0.05409500 +C 3.64154100 -3.38595500 -0.05765300 +C 5.05933200 -3.26947700 -0.07489400 +C 5.65187900 -2.02140600 -0.07595100 +C 4.89697800 -0.81727900 -0.06026400 +C 3.52163900 -0.89771500 -0.04331100 +C 2.92412400 -2.18199500 -0.04245600 +H -0.97369300 1.94871300 0.02727100 +H 1.14566900 3.21206400 0.00760900 +H 3.32193500 2.02686100 -0.02546600 +H -0.96661100 -0.52966100 0.01439800 +H -0.29949800 -3.26930700 -0.00803300 +H 0.90970200 -5.42451400 -0.03405300 +H 3.35601000 -5.54456500 -0.06525800 +H 5.67573500 -4.16217800 -0.08722400 +H 6.73416300 -1.95307900 -0.08918600 +H 5.41437900 0.13595500 -0.06192700 +""", +) + +entry( + index = 474, + label = "C16H10_6", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {7,B} {8,B} +4 C u0 p0 c0 {2,B} {9,B} {10,B} +5 C u0 p0 c0 {2,B} {11,B} {12,B} +6 C u0 p0 c0 {1,B} {13,B} {14,B} +7 C u0 p0 c0 {3,B} {15,B} {18,S} +8 C u0 p0 c0 {3,B} {9,B} {19,S} +9 C u0 p0 c0 {4,B} {8,B} {20,S} +10 C u0 p0 c0 {4,B} {16,B} {21,S} +11 C u0 p0 c0 {5,B} {16,B} {23,S} +12 C u0 p0 c0 {5,B} {13,B} {24,S} +13 C u0 p0 c0 {6,B} {12,B} {25,S} +14 C u0 p0 c0 {6,B} {15,B} {26,S} +15 C u0 p0 c0 {7,B} {14,B} {17,S} +16 C u0 p0 c0 {10,B} {11,B} {22,S} +17 H u0 p0 c0 {15,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {16,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.87378,0.109314,-3.2033e-05,-3.08066e-08,1.71574e-11,22590.1,44.7125], Tmin=(200,'K'), Tmax=(1065.69,'K')), + NASAPolynomial(coeffs=[16.457,0.0711162,-3.71966e-05,9.28737e-09,-8.96132e-13,15666.3,-70.7072], Tmin=(1065.69,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (182.973,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 8, 'C-H': 10} + +External symmetry: 4, optical isomers: 1 + +Geometry: +C -0.07095200 1.41626200 0.01048200 +C 1.10239600 2.16364700 0.00332500 +C 2.35438300 1.53263500 -0.01212500 +C 3.58815100 2.26762900 -0.01992400 +C 4.78944200 1.63367600 -0.03495900 +C 4.87893900 0.20043800 -0.04374200 +C 6.10643500 -0.47696100 -0.05926900 +C 6.15159700 -1.86734500 -0.06735600 +C 4.97824900 -2.61473100 -0.06020100 +C 3.72626100 -1.98371900 -0.04475400 +C 2.49249300 -2.71871300 -0.03695800 +C 1.29120300 -2.08476000 -0.02192300 +C 1.20170500 -0.65152200 -0.01313700 +C -0.02579000 0.02587800 0.00239200 +C 2.41028900 0.10691700 -0.02055300 +C 3.67035600 -0.55800100 -0.03632700 +H -1.02985700 1.92228200 0.02250300 +H 1.05730900 3.24756900 0.00962600 +H 3.54142400 3.35170300 -0.01357500 +H 5.71071700 2.20697000 -0.04071100 +H 7.02668500 0.09760400 -0.06500000 +H 7.11050100 -2.37336600 -0.07937400 +H 5.02333600 -3.69865300 -0.06650200 +H 2.53922000 -3.80278700 -0.04330800 +H 0.36992800 -2.65805400 -0.01617300 +H -0.94604100 -0.54868800 0.00812500 +""", +) + +entry( + index = 475, + label = "C16H10_7", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {9,B} +3 C u0 p0 c0 {1,B} {5,B} {7,B} +4 C u0 p0 c0 {2,B} {8,B} {10,B} +5 C u0 p0 c0 {3,B} {11,B} {15,S} +6 C u0 p0 c0 {1,B} {12,B} {19,S} +7 C u0 p0 c0 {3,B} {8,B} {20,S} +8 C u0 p0 c0 {4,B} {7,B} {21,S} +9 C u0 p0 c0 {2,B} {13,B} {22,S} +10 C u0 p0 c0 {4,B} {14,B} {25,S} +11 C u0 p0 c0 {5,B} {12,B} {17,S} +12 C u0 p0 c0 {6,B} {11,B} {18,S} +13 C u0 p0 c0 {9,B} {14,B} {23,S} +14 C u0 p0 c0 {10,B} {13,B} {24,S} +15 C u0 p0 c0 {5,S} {16,T} +16 C u0 p0 c0 {15,T} {26,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,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} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.85887,0.130264,-8.29283e-05,1.36646e-08,3.81652e-12,48863.6,51.5053], Tmin=(200,'K'), Tmax=(1075.03,'K')), + NASAPolynomial(coeffs=[19.6243,0.0647941,-3.25273e-05,7.80395e-09,-7.26275e-13,41688.7,-81.1674], Tmin=(1075.03,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (401.129,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 7, 'C#C': 1, 'C-H': 10} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.04114300 -1.22165600 0.00121300 +C -0.02513500 -0.01709200 0.00637800 +C -0.02997700 1.41062800 0.01267000 +C -1.24603800 2.08497100 0.02999200 +C -1.27752600 3.48301900 0.03639800 +C -0.10387600 4.20914100 0.02553600 +C 1.15559100 3.57164500 0.00792700 +C 1.19519300 2.14782600 0.00142400 +C 2.46031500 1.47678700 -0.01619000 +C 3.62484600 2.17351200 -0.02695700 +C 3.63928700 3.60503300 -0.02119500 +C 2.40740000 4.31786100 -0.00376000 +C 2.46201300 5.72988500 0.00133100 +C 3.66624400 6.40404700 -0.01015500 +C 4.87879100 5.69416500 -0.02734200 +C 4.85956400 4.31688200 -0.03271300 +H -0.05946300 -2.28380600 -0.00340200 +H -2.16672400 1.51485700 0.03850800 +H -2.23139200 3.99759200 0.05002000 +H -0.16243900 5.28933200 0.03073700 +H 2.46689900 0.39404900 -0.02067800 +H 4.57482300 1.64940300 -0.04037000 +H 1.54716600 6.30770600 0.01451900 +H 3.67506600 7.48815600 -0.00590700 +H 5.82162800 6.22904300 -0.03638600 +H 5.78799700 3.75542300 -0.04607700 +""", +) + +entry( + index = 476, + label = "C16H10_8", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {10,B} +3 C u0 p0 c0 {1,B} {6,B} {7,B} +4 C u0 p0 c0 {2,B} {8,B} {9,B} +5 C u0 p0 c0 {1,B} {11,B} {15,S} +6 C u0 p0 c0 {3,B} {12,B} {19,S} +7 C u0 p0 c0 {3,B} {8,B} {20,S} +8 C u0 p0 c0 {4,B} {7,B} {21,S} +9 C u0 p0 c0 {4,B} {13,B} {22,S} +10 C u0 p0 c0 {2,B} {14,B} {25,S} +11 C u0 p0 c0 {5,B} {12,B} {17,S} +12 C u0 p0 c0 {6,B} {11,B} {18,S} +13 C u0 p0 c0 {9,B} {14,B} {23,S} +14 C u0 p0 c0 {10,B} {13,B} {24,S} +15 C u0 p0 c0 {5,S} {16,T} +16 C u0 p0 c0 {15,T} {26,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,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} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.86063,0.130097,-8.23051e-05,1.29841e-08,4.05203e-12,51010.4,52.4468], Tmin=(200,'K'), Tmax=(1074.32,'K')), + NASAPolynomial(coeffs=[19.6527,0.0647786,-3.25381e-05,7.8126e-09,-7.27707e-13,43816,-80.4391], Tmin=(1074.32,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (418.972,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 10, 'C#C': 1, 'C-H': 10} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.51729000 -1.20155600 0.00579600 +C -0.21538900 -0.03467100 0.00618500 +C -0.03451400 1.38494100 0.01006000 +C -1.23521000 2.10184500 0.03021100 +C -1.26328500 3.49592800 0.03721900 +C -0.07367400 4.18678100 0.02411000 +C 1.16263500 3.50864500 0.00364700 +C 2.36456800 4.28982400 -0.00929200 +C 3.58379600 3.70531100 -0.02975700 +C 3.71119100 2.28076100 -0.03910500 +C 4.99765600 1.69914200 -0.06095800 +C 5.16513400 0.33263900 -0.07062500 +C 4.03127000 -0.49214100 -0.05830800 +C 2.76227200 0.05234000 -0.03688100 +C 2.54658400 1.45073800 -0.02653000 +C 1.22355100 2.07861600 -0.00436400 +H -0.74868100 -2.23839600 0.00458900 +H -2.16138800 1.54111600 0.04056700 +H -2.21179000 4.01969000 0.05289600 +H -0.06653900 5.27137700 0.02918600 +H 2.26821700 5.37012600 -0.00238600 +H 4.48734100 4.30554200 -0.03957800 +H 5.85986400 2.35775900 -0.07014800 +H 6.15900700 -0.10002400 -0.08747400 +H 4.14589200 -1.57035400 -0.06553400 +H 1.92000200 -0.61747000 -0.02802700 +""", +) + +entry( + index = 477, + label = "C16H11_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {17,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {6,B} +4 C u0 p0 c0 {2,B} {10,S} {14,B} +5 C u0 p0 c0 {3,B} {9,S} {11,B} +6 C u0 p0 c0 {3,B} {12,B} {13,B} +7 C u0 p0 c0 {1,S} {15,D} {18,S} +8 C u0 p0 c0 {1,S} {9,D} {19,S} +9 C u0 p0 c0 {5,S} {8,D} {22,S} +10 C u1 p0 c0 {4,S} {15,S} {20,S} +11 C u0 p0 c0 {5,B} {16,B} {23,S} +12 C u0 p0 c0 {6,B} {16,B} {25,S} +13 C u0 p0 c0 {6,B} {14,B} {26,S} +14 C u0 p0 c0 {4,B} {13,B} {27,S} +15 C u0 p0 c0 {7,D} {10,S} {21,S} +16 C u0 p0 c0 {11,B} {12,B} {24,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {15,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {16,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.38895,0.116691,-4.01165e-05,-2.6419e-08,1.62562e-11,44131.7,49.7572], Tmin=(200,'K'), Tmax=(1064.04,'K')), + NASAPolynomial(coeffs=[17.4367,0.0730066,-3.7915e-05,9.40721e-09,-9.02973e-13,36889.7,-72.9854], Tmin=(1064.04,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (361.829,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 12, 'C=C': 7, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.03688100 1.05153200 -0.04538600 +H -0.00605400 -0.03185100 -0.02728200 +C -1.26773200 1.72465600 0.10065600 +C -1.34788200 3.08733800 0.03631800 +C -0.14310600 3.90247000 -0.34687200 +C -0.13865800 5.33071800 0.13421900 +C 1.00256800 5.99230200 0.36269700 +C 2.30653200 5.34710100 0.26660000 +C 3.49075800 6.04785800 0.42340000 +C 4.73247700 5.38477300 0.41489800 +C 4.79218100 4.01272400 0.28737400 +C 3.61156300 3.24939600 0.14187600 +C 3.62258500 1.82696700 0.05794900 +C 2.45755900 1.11865100 -0.02184300 +C 1.18965300 1.77754800 -0.07369700 +C 1.16265500 3.18330100 -0.07994300 +C 2.35232200 3.92456000 0.08917900 +H -2.16490200 1.14314900 0.28683900 +H -2.29556200 3.60020300 0.15961400 +H -0.20321400 3.98266000 -1.46010700 +H -1.09792400 5.83093600 0.22348500 +H 0.98059300 7.03819600 0.65320600 +H 3.45735600 7.12264600 0.56880200 +H 5.64502900 5.95861200 0.53033400 +H 5.74874400 3.50123500 0.30885900 +H 4.57664300 1.31082400 0.08432500 +H 2.47808600 0.03389700 -0.04211100 +""", +) + +entry( + index = 478, + label = "C16H11_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} +2 C u0 p0 c0 {1,S} {3,B} {9,B} +3 C u0 p0 c0 {2,B} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {8,S} {14,B} +6 C u0 p0 c0 {3,B} {10,B} {11,B} +7 C u0 p0 c0 {4,B} {12,B} {13,B} +8 C u1 p0 c0 {1,S} {5,S} {19,S} +9 C u0 p0 c0 {2,B} {15,B} {20,S} +10 C u0 p0 c0 {6,B} {15,B} {22,S} +11 C u0 p0 c0 {6,B} {12,B} {23,S} +12 C u0 p0 c0 {7,B} {11,B} {24,S} +13 C u0 p0 c0 {7,B} {16,B} {25,S} +14 C u0 p0 c0 {5,B} {16,B} {27,S} +15 C u0 p0 c0 {9,B} {10,B} {21,S} +16 C u0 p0 c0 {13,B} {14,B} {26,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {15,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {16,S} +27 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.32725,0.116314,-4.04136e-05,-2.55868e-08,1.59181e-11,35172.9,49.3307], Tmin=(200,'K'), Tmax=(1062.32,'K')), + NASAPolynomial(coeffs=[16.9665,0.0735192,-3.809e-05,9.4175e-09,-9.0039e-13,28114.4,-70.5], Tmin=(1062.32,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (287.386,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 12, 'C-H': 11} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.03074500 1.12115300 0.00875900 +H -0.01814200 0.03602000 0.00303700 +C -1.35818400 1.79899500 0.03155100 +C -1.29791700 3.31259800 0.03853000 +C -2.46801500 4.05305900 0.05957500 +C -2.44210900 5.45610800 0.06639200 +C -1.23627000 6.12567600 0.05210000 +C -0.02157900 5.41116500 0.03070500 +C 1.24496300 6.08043700 0.01567800 +C 2.41111600 5.38348500 -0.00481800 +C 2.42249100 3.94961000 -0.01231100 +C 3.63640200 3.22100900 -0.03369300 +C 3.62705800 1.83183100 -0.04067900 +C 2.42706900 1.13196200 -0.02681700 +C 1.18158800 1.81031200 -0.00530500 +C 1.19047400 3.25450900 0.00200900 +C -0.04880000 3.98468100 0.02374900 +H -1.95816800 1.46510400 -0.83004000 +H -1.93290300 1.45595500 0.90665800 +H -3.42323600 3.53698000 0.07108600 +H -3.37343200 6.01097500 0.08301600 +H -1.20840300 7.21020800 0.05720000 +H 1.25407100 7.16548600 0.02104100 +H 3.36183800 5.90635300 -0.01609400 +H 4.57509800 3.76390700 -0.04468900 +H 4.56472800 1.28727900 -0.05719300 +H 2.42892500 0.04735200 -0.03233400 +""", +) + +entry( + index = 479, + label = "C16H11_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {11,B} +3 C u0 p0 c0 {1,B} {7,B} {9,B} +4 C u0 p0 c0 {2,B} {10,B} {12,B} +5 C u0 p0 c0 {6,B} {8,B} {15,S} +6 C u0 p0 c0 {1,B} {5,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {18,S} +8 C u0 p0 c0 {5,B} {7,B} {19,S} +9 C u0 p0 c0 {3,B} {10,B} {20,S} +10 C u0 p0 c0 {4,B} {9,B} {21,S} +11 C u0 p0 c0 {2,B} {13,B} {22,S} +12 C u0 p0 c0 {4,B} {14,B} {25,S} +13 C u0 p0 c0 {11,B} {14,B} {23,S} +14 C u0 p0 c0 {12,B} {13,B} {24,S} +15 C u0 p0 c0 {5,S} {16,D} {26,S} +16 C u1 p0 c0 {15,D} {27,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} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.15139,0.133459,-8.18762e-05,1.04594e-08,5.09106e-12,58300.9,53.6786], Tmin=(200,'K'), Tmax=(1073.03,'K')), + NASAPolynomial(coeffs=[19.8621,0.0679741,-3.43518e-05,8.28043e-09,-7.7291e-13,50905.5,-82.1016], Tmin=(1073.03,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (479.424,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 8, 'C-H': 11} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 21.76 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.08772100 0.91134000 0.00937800 +H -0.07746500 -0.15465200 0.00626700 +C 1.10852800 1.73970100 -0.00130000 +C 1.06307200 3.21067900 0.00707900 +C 2.24647700 3.93526600 -0.00514100 +C 2.26881700 5.34600900 0.00221700 +C 1.02267800 6.03256900 0.02274800 +C -0.17847000 5.28362400 0.03493300 +C -0.16662700 3.91180600 0.02745200 +C 0.99777700 7.46341200 0.03092300 +C 2.14743100 8.18575500 0.01943700 +C 3.42752800 7.54226200 -0.00128500 +C 3.50272400 6.11931100 -0.01018700 +C 4.78485600 5.52583900 -0.03074600 +C 5.93319000 6.29107100 -0.04207400 +C 5.85280500 7.69408800 -0.03319200 +C 4.61782100 8.30383600 -0.01309300 +H 2.11579600 1.30627000 -0.01841000 +H 3.17866800 3.38409000 -0.02092500 +H -1.12249300 5.81856200 0.05062800 +H -1.09418900 3.35108000 0.03704900 +H 0.03440300 7.96221400 0.04670600 +H 2.11641000 9.27022400 0.02573800 +H 4.88119900 4.44787100 -0.03782500 +H 6.90252600 5.80568400 -0.05791000 +H 6.75800600 8.29049400 -0.04216700 +H 4.54150000 9.38620400 -0.00610100 +""", +) + +entry( + index = 480, + label = "C16H11_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {6,B} +4 C u0 p0 c0 {2,B} {8,S} {11,B} +5 C u0 p0 c0 {3,B} {9,B} {10,B} +6 C u0 p0 c0 {3,B} {12,B} {15,S} +7 C u0 p0 c0 {1,S} {13,D} {19,S} +8 C u1 p0 c0 {4,S} {13,S} {25,S} +9 C u0 p0 c0 {5,B} {14,B} {22,S} +10 C u0 p0 c0 {5,B} {11,B} {23,S} +11 C u0 p0 c0 {4,B} {10,B} {24,S} +12 C u0 p0 c0 {6,B} {14,B} {20,S} +13 C u0 p0 c0 {7,D} {8,S} {26,S} +14 C u0 p0 c0 {9,B} {12,B} {21,S} +15 C u0 p0 c0 {6,S} {16,T} +16 C u0 p0 c0 {15,T} {27,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {14,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.26655,0.137369,-9.24283e-05,2.06983e-08,1.76401e-12,63570.2,53.985], Tmin=(200,'K'), Tmax=(1082.87,'K')), + NASAPolynomial(coeffs=[20.1973,0.0672295,-3.35237e-05,7.98398e-09,-7.37596e-13,56219.7,-83.2709], Tmin=(1082.87,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (523.237,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C=C': 6, 'C#C': 1, 'C-H': 11} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.45886800 -1.18437100 0.00560300 +C -0.17151700 -0.01328500 0.00607100 +C -0.01308100 1.40852800 0.01003400 +C -1.21647700 2.11315900 0.03000100 +C -1.26274800 3.51090600 0.03753600 +C -0.08429000 4.21922000 0.02519400 +C 1.16262700 3.56046000 0.00478000 +C 2.35359600 4.34077300 -0.00742700 +C 3.57520000 3.74952300 -0.02800100 +C 3.70073000 2.32735300 -0.03804400 +C 5.00868600 1.75660700 -0.06074000 +C 5.20348700 0.36462500 -0.07229000 +C 4.13612600 -0.48185400 -0.06142600 +H 4.28265500 -1.55653700 -0.07008400 +C 2.72365700 0.00952200 -0.03690000 +C 2.54596700 1.51588000 -0.02597000 +C 1.24674600 2.12151900 -0.00410700 +H -0.67437800 -2.22447500 0.00447000 +H -2.13778300 1.54413600 0.04002800 +H -2.21899900 4.02024300 0.05312400 +H -0.09296000 5.30397100 0.03081800 +H 2.26077600 5.42149300 -0.00014400 +H 4.47942600 4.34868200 -0.03743300 +H 5.86125000 2.42556800 -0.06940300 +H 6.21325100 -0.03209000 -0.08989100 +H 2.18346200 -0.41998000 -0.89195000 +H 2.21025000 -0.42916500 0.82994300 +""", +) + +entry( + index = 481, + label = "C16H11_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {8,B} +4 C u0 p0 c0 {5,B} {9,B} {10,B} +5 C u0 p0 c0 {1,B} {4,B} {16,B} +6 C u0 p0 c0 {2,B} {12,B} {18,S} +7 C u0 p0 c0 {3,B} {12,B} {20,S} +8 C u0 p0 c0 {3,B} {9,B} {21,S} +9 C u0 p0 c0 {4,B} {8,B} {22,S} +10 C u0 p0 c0 {4,B} {13,B} {23,S} +11 C u0 p0 c0 {2,S} {15,D} {17,S} +12 C u0 p0 c0 {6,B} {7,B} {19,S} +13 C u0 p0 c0 {10,B} {14,B} {24,S} +14 C u0 p0 c0 {13,B} {16,B} {25,S} +15 C u0 p0 c0 {11,D} {26,S} {27,S} +16 C u1 p0 c0 {5,B} {14,B} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {15,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.041,0.131043,-7.59837e-05,5.23152e-09,6.69983e-12,59796.4,54.1101], Tmin=(200,'K'), Tmax=(1069.26,'K')), + NASAPolynomial(coeffs=[19.412,0.0687863,-3.48865e-05,8.43682e-09,-7.89869e-13,52469,-79.2014], Tmin=(1069.26,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (491.891,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 8, 'C-C': 10, 'C-H': 11} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 34.30 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.23422000 1.14403700 -0.55629300 +C 0.09963200 0.10661700 0.21562900 +C 1.34223300 -0.68171800 0.07977500 +C 2.55346400 -0.01121700 -0.05499700 +C 3.77145400 -0.70005000 -0.13278000 +C 3.78776100 -2.07511400 -0.05393500 +C 2.58499500 -2.80032500 0.08022400 +C 2.60712100 -4.23270900 0.16409700 +C 1.46606000 -4.95846700 0.27468900 +C 0.18406700 -4.31949000 0.28691900 +C -1.01411400 -5.06581200 0.35730500 +C -2.25127400 -4.45451000 0.33388400 +C -2.33892600 -3.04689400 0.23246300 +C -1.16431200 -2.36069100 0.17166000 +C 0.12256400 -2.89007400 0.20255800 +C 1.34178500 -2.10771900 0.12959500 +H 0.37466700 1.44620900 -1.40193500 +H -1.13931700 1.71157300 -0.37389400 +H -0.56111600 -0.17310700 1.03224700 +H 2.54859600 1.07224400 -0.06590100 +H 4.69740200 -0.14539500 -0.23424000 +H 4.72550800 -2.61913400 -0.09163200 +H 3.57124700 -4.72949700 0.13702500 +H 1.50459200 -6.04083800 0.34046300 +H -0.94573300 -6.14633900 0.42380500 +H -3.15805400 -5.04770400 0.38522800 +H -3.30238100 -2.54996700 0.19995100 +""", +) + +entry( + index = 482, + label = "C16H11_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {17,S} {18,S} +2 C u1 p0 c0 {1,S} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {5,B} {9,B} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 C u0 p0 c0 {3,B} {6,S} {13,B} +6 C u0 p0 c0 {4,B} {5,S} {10,B} +7 C u0 p0 c0 {4,B} {11,B} {12,S} +8 C u0 p0 c0 {2,S} {12,D} {23,S} +9 C u0 p0 c0 {3,B} {16,B} {27,S} +10 C u0 p0 c0 {6,B} {14,B} {19,S} +11 C u0 p0 c0 {7,B} {14,B} {21,S} +12 C u0 p0 c0 {7,S} {8,D} {22,S} +13 C u0 p0 c0 {5,B} {15,B} {24,S} +14 C u0 p0 c0 {10,B} {11,B} {20,S} +15 C u0 p0 c0 {13,B} {16,B} {25,S} +16 C u0 p0 c0 {9,B} {15,B} {26,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {14,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {15,S} +26 H u0 p0 c0 {16,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.42884,0.117868,-4.35199e-05,-2.32571e-08,1.52955e-11,41989.3,50.4001], Tmin=(200,'K'), Tmax=(1062.81,'K')), + NASAPolynomial(coeffs=[17.4391,0.0727474,-3.76282e-05,9.29637e-09,-8.8865e-13,34815.9,-72.197], Tmin=(1062.81,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (344.014,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 12, 'C=C': 7, 'C-H': 11} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.01870000 1.39630000 0.01470000 +C 1.31970000 2.13360000 0.00480000 +C 1.18790000 3.61620000 0.01580000 +C -0.10870000 4.20710000 0.03060000 +C -1.32390000 3.53350000 0.03750000 +C -2.48200000 4.34170000 0.05170000 +C -2.37570000 5.73060000 0.05830000 +C -1.12920000 6.39080000 0.05130000 +C 0.02200000 5.61950000 0.03730000 +C 1.45560000 5.88770000 0.02640000 +C 2.13490000 4.67190000 0.01350000 +C -1.27280000 2.05780000 0.02960000 +C -2.44200000 1.27970000 0.03690000 +C -2.39370000 -0.10660000 0.03000000 +C -1.15970000 -0.75410000 0.01560000 +C 0.00810000 -0.00030000 0.00810000 +H 1.91530000 1.79820000 0.86600000 +H 1.89510000 1.81020000 -0.87470000 +H -3.46880000 3.89540000 0.05780000 +H -3.28310000 6.32420000 0.06920000 +H -1.09050000 7.47490000 0.05680000 +H 1.91110000 6.86860000 0.02790000 +H 3.21020000 4.55570000 0.00340000 +H -3.40660000 1.77200000 0.04840000 +H -3.31350000 -0.68050000 0.03600000 +H -1.10740000 -1.83690000 0.01020000 +H 0.96920000 -0.50590000 -0.00320000 +""", +) + +entry( + index = 483, + label = "C16H11_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {11,B} +3 C u0 p0 c0 {1,B} {7,B} {9,B} +4 C u0 p0 c0 {2,B} {8,B} {10,B} +5 C u0 p0 c0 {1,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {12,B} {17,S} +7 C u0 p0 c0 {3,B} {12,B} {19,S} +8 C u0 p0 c0 {4,B} {9,B} {20,S} +9 C u0 p0 c0 {3,B} {8,B} {21,S} +10 C u0 p0 c0 {4,B} {13,B} {22,S} +11 C u0 p0 c0 {2,B} {14,B} {25,S} +12 C u0 p0 c0 {6,B} {7,B} {18,S} +13 C u0 p0 c0 {10,B} {14,B} {23,S} +14 C u0 p0 c0 {11,B} {13,B} {24,S} +15 C u0 p0 c0 {5,S} {16,D} {26,S} +16 C u1 p0 c0 {15,D} {27,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.96235,0.129287,-7.13802e-05,1.15485e-09,7.95946e-12,61710.3,53.4828], Tmin=(200,'K'), Tmax=(1066.2,'K')), + NASAPolynomial(coeffs=[19.0708,0.0694649,-3.51837e-05,8.51359e-09,-7.98394e-13,54434.4,-77.9796], Tmin=(1066.2,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (507.827,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 8, 'C-C': 10, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.18149300 0.83583500 0.16659300 +H -0.59354500 0.82563600 0.91912300 +C 1.03612300 1.68777200 -0.35084200 +C 1.10921800 3.14284100 -0.02628300 +C -0.09816000 3.83472600 0.01057000 +C -0.15158900 5.22411400 0.16127800 +C 1.02243100 5.93953700 0.21436700 +C 2.27022600 5.28284800 0.17963900 +C 2.34158900 3.85560900 0.12997400 +C 3.66171500 3.23491800 0.23698700 +C 4.82610200 4.06089900 0.16838800 +C 4.69157300 5.48483200 0.10809300 +C 3.47057400 6.06709200 0.16117000 +C 6.11054600 3.47746400 0.22231400 +C 6.27292900 2.12000900 0.39268700 +C 5.13824000 1.30957700 0.54368100 +C 3.87039800 1.85413200 0.47239000 +H 1.73564300 1.33581100 -1.10967300 +H -1.01508400 3.27710100 -0.13658300 +H -1.11003900 5.72980700 0.18660900 +H 1.00729600 7.02277100 0.26895300 +H 5.59227600 6.08769000 0.06181400 +H 3.37295600 7.14745400 0.16730900 +H 6.97598700 4.12775500 0.14840600 +H 7.26554700 1.68665400 0.43840500 +H 5.25178100 0.24790600 0.73205800 +H 3.02556300 1.20500000 0.64005200 +""", +) + +entry( + index = 484, + label = "C16H11_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,B} +2 C u0 p0 c0 {1,B} {4,B} {12,B} +3 C u0 p0 c0 {1,B} {6,B} {10,B} +4 C u0 p0 c0 {2,B} {9,B} {11,B} +5 C u0 p0 c0 {6,B} {7,B} {15,S} +6 C u0 p0 c0 {3,B} {5,B} {19,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {1,B} {7,B} {18,S} +9 C u0 p0 c0 {4,B} {10,B} {20,S} +10 C u0 p0 c0 {3,B} {9,B} {21,S} +11 C u0 p0 c0 {4,B} {13,B} {22,S} +12 C u0 p0 c0 {2,B} {14,B} {25,S} +13 C u0 p0 c0 {11,B} {14,B} {23,S} +14 C u0 p0 c0 {12,B} {13,B} {24,S} +15 C u0 p0 c0 {5,S} {16,D} {26,S} +16 C u1 p0 c0 {15,D} {27,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.16817,0.134115,-8.37617e-05,1.23093e-08,4.48428e-12,58310.9,53.8515], Tmin=(200,'K'), Tmax=(1074.72,'K')), + NASAPolynomial(coeffs=[19.8994,0.0678696,-3.42553e-05,8.24453e-09,-7.68297e-13,50930.6,-82.0566], Tmin=(1074.72,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (479.51,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 8, 'C-C': 10, 'C-H': 11} +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 21.68 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.12046200 0.88237700 0.00793200 +H -0.03963000 -0.18440900 0.00364200 +C 1.13726800 1.71550400 0.00246900 +C 1.08390000 3.18593400 0.01088300 +C -0.14622800 3.88635100 0.02465500 +C -0.17792900 5.26032500 0.03235800 +C 2.25493400 3.92539100 0.00537200 +C 2.24786300 5.33632000 0.01323200 +C 1.00797600 6.03386500 0.02699200 +C 1.01029800 7.48715500 0.03483800 +C 2.25720500 8.17759400 0.02871000 +C 3.48074000 7.43125300 0.01486400 +C 3.47703100 6.07441500 0.00739800 +C 2.27212100 9.59021500 0.03625600 +C 1.10013400 10.31426000 0.04936500 +C -0.13262600 9.63902200 0.05539800 +C -0.17335200 8.25991700 0.04828000 +H 2.14708600 1.28800800 -0.00957900 +H -1.07161600 3.32168800 0.02905900 +H -1.14178600 5.75267800 0.04282400 +H 3.21256600 3.41348100 -0.00533100 +H 4.41735900 7.97891200 0.01031300 +H 4.41037000 5.52129700 -0.00323100 +H 3.23022900 10.09959100 0.03140200 +H 1.12608500 11.39797600 0.05498000 +H -1.05781200 10.20417800 0.06572900 +H -1.13796000 7.76916200 0.05320100 +""", +) + +entry( + index = 485, + label = "C16H12_1", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {7,S} {17,S} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {18,S} +3 C u0 p0 c0 {1,S} {4,B} {9,B} +4 C u0 p0 c0 {2,S} {3,B} {10,B} +5 C u0 p0 c0 {2,S} {6,B} {11,B} +6 C u0 p0 c0 {1,S} {5,B} {12,B} +7 C u0 p0 c0 {1,S} {8,D} {19,S} +8 C u0 p0 c0 {2,S} {7,D} {20,S} +9 C u0 p0 c0 {3,B} {13,B} {21,S} +10 C u0 p0 c0 {4,B} {14,B} {24,S} +11 C u0 p0 c0 {5,B} {15,B} {25,S} +12 C u0 p0 c0 {6,B} {16,B} {28,S} +13 C u0 p0 c0 {9,B} {14,B} {22,S} +14 C u0 p0 c0 {10,B} {13,B} {23,S} +15 C u0 p0 c0 {11,B} {16,B} {26,S} +16 C u0 p0 c0 {12,B} {15,B} {27,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {16,S} +28 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.08698,0.110378,-2.07435e-05,-4.30954e-08,2.10439e-11,33332.7,46.9305], Tmin=(200,'K'), Tmax=(1067.32,'K')), + NASAPolynomial(coeffs=[15.8352,0.0783683,-4.09682e-05,1.02695e-08,-9.96679e-13,26223.7,-67.7508], Tmin=(1067.32,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (272.128,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (681.787,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" + +""", +) + +entry( + index = 486, + label = "C16H12_2", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {1,S} {4,D} {17,S} +6 C u0 p0 c0 {2,S} {3,D} {18,S} +7 C u0 p0 c0 {2,S} {8,D} {21,S} +8 C u0 p0 c0 {1,S} {7,D} {22,S} +9 C u0 p0 c0 {1,S} {13,D} {19,S} +10 C u0 p0 c0 {2,S} {14,D} {20,S} +11 C u0 p0 c0 {3,S} {15,D} {25,S} +12 C u0 p0 c0 {4,S} {16,D} {28,S} +13 C u0 p0 c0 {9,D} {15,S} {23,S} +14 C u0 p0 c0 {10,D} {16,S} {26,S} +15 C u0 p0 c0 {11,D} {13,S} {24,S} +16 C u0 p0 c0 {12,D} {14,S} {27,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {15,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {16,S} +28 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.48602,0.117035,-3.48339e-05,-3.21645e-08,1.81085e-11,48653.7,48.6262], Tmin=(200,'K'), Tmax=(1064.32,'K')), + NASAPolynomial(coeffs=[17.3464,0.0756366,-3.90798e-05,9.70083e-09,-9.34436e-13,41278.1,-74.7671], Tmin=(1064.32,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (399.349,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (681.787,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" + +""", +) + +entry( + index = 487, + label = "C16H12_3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {17,S} {18,S} +2 C u0 p0 c0 {1,S} {4,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {5,B} {9,B} +4 C u0 p0 c0 {2,S} {5,B} {10,B} +5 C u0 p0 c0 {3,B} {4,B} {7,B} +6 C u0 p0 c0 {7,B} {8,B} {11,B} +7 C u0 p0 c0 {5,B} {6,B} {13,B} +8 C u0 p0 c0 {6,B} {9,B} {12,B} +9 C u0 p0 c0 {3,B} {8,B} {25,S} +10 C u0 p0 c0 {4,B} {16,B} {26,S} +11 C u0 p0 c0 {6,B} {15,B} {23,S} +12 C u0 p0 c0 {8,B} {14,B} {24,S} +13 C u0 p0 c0 {7,B} {16,B} {28,S} +14 C u0 p0 c0 {12,B} {15,B} {21,S} +15 C u0 p0 c0 {11,B} {14,B} {22,S} +16 C u0 p0 c0 {10,B} {13,B} {27,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {14,S} +22 H u0 p0 c0 {15,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {16,S} +28 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.28105,0.115091,-3.23775e-05,-3.29396e-08,1.80951e-11,20657,49.6282], Tmin=(200,'K'), Tmax=(1059.84,'K')), + NASAPolynomial(coeffs=[15.7061,0.0783624,-4.05166e-05,9.99852e-09,-9.54144e-13,13822.6,-64.098], Tmin=(1059.84,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (166.701,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (681.787,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 7, 'C-C': 12, 'C-H': 12} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.06875300 1.38701200 0.01246800 +C 1.12153300 2.13326600 0.00727300 +C 2.34193400 1.48828900 -0.00929000 +C 2.43076100 0.08047800 -0.02133800 +C 1.21805700 -0.68068900 -0.01599700 +C -0.01541600 0.00925700 0.00098300 +C 1.24216800 -2.12241700 -0.02743500 +C 2.42986000 -2.78058100 -0.04333800 +C 2.77340300 -4.25938600 -0.05748900 +C 4.33822000 -4.31291100 -0.07285500 +C 4.77691100 -2.85987000 -0.06593300 +C 6.02874600 -2.28004900 -0.07337900 +C 6.11844300 -0.87136500 -0.06352200 +C 4.99410000 -0.06035900 -0.04668700 +C 3.69957600 -0.62753800 -0.03874600 +C 3.64260100 -2.03154400 -0.04894900 +H -1.02689400 1.89437600 0.02554500 +H 1.08194400 3.21664800 0.01626000 +H 3.25062400 2.07821000 -0.01309700 +H -0.93302700 -0.57025900 0.00503000 +H 0.29397300 -2.65131000 -0.02268000 +H 2.36556400 -4.76855300 0.82025800 +H 2.34869100 -4.75593400 -0.93445300 +H 4.72900600 -4.84966000 0.79661100 +H 4.71224100 -4.83617700 -0.95778100 +H 6.93315400 -2.87905200 -0.08655700 +H 7.09941000 -0.40853300 -0.06938400 +H 5.12428100 1.01503800 -0.03979900 +""", +) + +entry( + index = 488, + label = "C18H10_1", + molecule = +""" +1 C u0 p0 c0 {2,B} {5,B} {6,B} +2 C u0 p0 c0 {1,B} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,S} {15,B} +5 C u0 p0 c0 {1,B} {4,S} {16,B} +6 C u0 p0 c0 {1,B} {9,B} {10,B} +7 C u0 p0 c0 {2,B} {11,B} {12,B} +8 C u0 p0 c0 {3,B} {13,B} {14,B} +9 C u0 p0 c0 {6,B} {17,B} {20,S} +10 C u0 p0 c0 {6,B} {11,B} {21,S} +11 C u0 p0 c0 {7,B} {10,B} {22,S} +12 C u0 p0 c0 {7,B} {13,B} {23,S} +13 C u0 p0 c0 {8,B} {12,B} {24,S} +14 C u0 p0 c0 {8,B} {18,B} {25,S} +15 C u0 p0 c0 {4,B} {18,B} {27,S} +16 C u0 p0 c0 {5,B} {17,B} {28,S} +17 C u0 p0 c0 {9,B} {16,B} {19,S} +18 C u0 p0 c0 {14,B} {15,B} {26,S} +19 H u0 p0 c0 {17,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +26 H u0 p0 c0 {18,S} +27 H u0 p0 c0 {15,S} +28 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.96056,0.123305,-4.2378e-05,-2.84753e-08,1.74177e-11,38737.9,50.3326], Tmin=(200,'K'), Tmax=(1067.11,'K')), + NASAPolynomial(coeffs=[18.8145,0.0759914,-3.99033e-05,9.98234e-09,-9.6389e-13,30856.7,-82.9547], Tmin=(1067.11,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (316.656,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (681.787,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 13, 'C=C': 9, 'C-H': 10} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.06824600 1.38245800 0.01213200 +C 1.05048600 2.20628500 0.00572500 +C 2.34664700 1.62383200 -0.01140700 +C 3.66004400 2.23102200 -0.02108700 +C 4.82874000 1.49017000 -0.03763900 +C 4.80996100 0.04609200 -0.04642800 +C 5.85894200 -0.94657500 -0.06313300 +C 5.57613300 -2.30118800 -0.06850600 +C 4.22553700 -2.82034000 -0.05795900 +C 3.74034200 -4.15598400 -0.06097400 +C 2.36998700 -4.38479300 -0.04831600 +C 1.39147900 -3.34811200 -0.03209500 +C 1.82093700 -2.03525700 -0.02870300 +C 1.23460400 -0.64831600 -0.01419800 +C -0.00640000 -0.04176800 0.00245600 +C 2.34843600 0.23475800 -0.02020400 +C 3.54128800 -0.49031900 -0.03688200 +C 3.23040500 -1.85124700 -0.04205000 +H -1.04910600 1.84513300 0.02529800 +H 0.92291600 3.28369300 0.01387700 +H 3.73367900 3.31386700 -0.01510600 +H 5.77824100 2.01567800 -0.04409500 +H 6.89738800 -0.63143700 -0.07174900 +H 6.40413700 -3.00280100 -0.08112300 +H 4.42425700 -4.99816700 -0.07296400 +H 2.01856800 -5.41086500 -0.05083900 +H 0.34060000 -3.61651000 -0.02281100 +H -0.93111200 -0.60861800 0.00849200 +""", +) + +entry( + index = 489, + label = "C18H10_2", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {8,B} {10,B} +4 C u0 p0 c0 {2,B} {11,B} {12,B} +5 C u0 p0 c0 {2,B} {13,B} {14,B} +6 C u0 p0 c0 {1,B} {9,B} {15,B} +7 C u0 p0 c0 {8,B} {9,B} {17,S} +8 C u0 p0 c0 {3,B} {7,B} {19,S} +9 C u0 p0 c0 {6,B} {7,B} {27,S} +10 C u0 p0 c0 {3,B} {11,B} {20,S} +11 C u0 p0 c0 {4,B} {10,B} {21,S} +12 C u0 p0 c0 {4,B} {16,B} {22,S} +13 C u0 p0 c0 {5,B} {16,B} {24,S} +14 C u0 p0 c0 {5,B} {15,B} {25,S} +15 C u0 p0 c0 {6,B} {14,B} {26,S} +16 C u0 p0 c0 {12,B} {13,B} {23,S} +17 C u0 p0 c0 {7,S} {18,T} +18 C u0 p0 c0 {17,T} {28,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {16,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {18,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.86835,0.142868,-9.02737e-05,1.35778e-08,4.76394e-12,50392.2,54.3373], Tmin=(200,'K'), Tmax=(1075.2,'K')), + NASAPolynomial(coeffs=[21.6437,0.0702362,-3.55975e-05,8.60224e-09,-8.04882e-13,42328.1,-94.2727], Tmin=(1075.2,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (413.292,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (681.787,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 12, 'C=C': 8, 'C#C': 1, 'C-H': 10} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.01898500 -1.22511800 -0.00354100 +C 0.00216200 -0.02118700 0.00295700 +C -0.01727000 1.40713000 0.01076100 +C -1.23848200 2.09619800 0.03172100 +C -1.27864500 3.49361800 0.03970600 +C -2.51662500 4.22375800 0.06118500 +C -2.53449600 5.58160100 0.06869400 +C -1.31866700 6.34694400 0.05549500 +C -1.31168700 7.74865300 0.06293800 +C -0.11230500 8.45402400 0.04972500 +C 1.10566400 7.78145100 0.02888300 +C 1.15036100 6.38046700 0.02074300 +C 2.38642700 5.64846000 -0.00074600 +C 2.40519600 4.29063400 -0.00828500 +C 1.18739200 3.52712900 0.00497600 +C 1.18487800 2.12913100 -0.00247100 +C -0.05531900 4.22645900 0.02628500 +C -0.07449800 5.64984700 0.03417400 +H 0.03364900 -2.28722100 -0.00927000 +H -2.16412600 1.53273900 0.04196700 +H -3.44492200 3.66254300 0.07150700 +H -3.47845700 6.11622200 0.08511600 +H -2.25595900 8.28242000 0.07929800 +H -0.12695000 9.53809800 0.05571100 +H 2.03525500 8.34052500 0.01861800 +H 3.31558700 6.20858500 -0.01109000 +H 3.34831200 3.75488000 -0.02472100 +H 2.12534000 1.59091300 -0.01881500 +""", +) + +entry( + index = 490, + label = "C18H12", + molecule = +""" +1 C u0 p0 c0 {3,B} {5,B} {7,B} +2 C u0 p0 c0 {3,B} {4,B} {9,B} +3 C u0 p0 c0 {1,B} {2,B} {10,B} +4 C u0 p0 c0 {2,B} {6,B} {13,B} +5 C u0 p0 c0 {1,B} {8,B} {14,B} +6 C u0 p0 c0 {4,B} {11,B} {12,B} +7 C u0 p0 c0 {1,B} {16,B} {21,S} +8 C u0 p0 c0 {5,B} {9,B} {22,S} +9 C u0 p0 c0 {2,B} {8,B} {23,S} +10 C u0 p0 c0 {3,B} {11,B} {24,S} +11 C u0 p0 c0 {6,B} {10,B} {25,S} +12 C u0 p0 c0 {6,B} {17,B} {26,S} +13 C u0 p0 c0 {4,B} {18,B} {29,S} +14 C u0 p0 c0 {5,B} {15,B} {30,S} +15 C u0 p0 c0 {14,B} {16,B} {19,S} +16 C u0 p0 c0 {7,B} {15,B} {20,S} +17 C u0 p0 c0 {12,B} {18,B} {27,S} +18 C u0 p0 c0 {13,B} {17,B} {28,S} +19 H u0 p0 c0 {15,S} +20 H u0 p0 c0 {16,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {17,S} +28 H u0 p0 c0 {18,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.68339,0.134744,-5.55843e-05,-2.00328e-08,1.53399e-11,27660.7,54.8811], Tmin=(200,'K'), Tmax=(1062.03,'K')), + NASAPolynomial(coeffs=[19.3358,0.0807845,-4.15721e-05,1.02156e-08,-9.7146e-13,19650.4,-83.9049], Tmin=(1062.03,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (224.234,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (731.674,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 9, 'C-C': 12, 'C-H': 12} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.07026100 1.39589900 0.01079300 +C 1.13017300 2.13046600 0.00305800 +C 2.34697600 1.48318400 -0.01181800 +C 2.43311300 0.06934100 -0.01982800 +C 1.21233500 -0.66624600 -0.01196700 +C 1.26243400 -2.09056100 -0.01972700 +C 2.44916000 -2.75599100 -0.03437300 +C 3.70034800 -2.06427800 -0.04269000 +C 3.69432600 -0.64925700 -0.03540800 +C 4.94551300 0.04245600 -0.04371200 +C 6.13224000 -0.62297400 -0.05835300 +C 6.18233900 -2.04728900 -0.06612700 +C 7.41846600 -2.73466400 -0.08142900 +C 7.46493400 -4.10943400 -0.08891100 +C 6.26450000 -4.84400000 -0.08119200 +C 5.04769700 -4.19671800 -0.06631000 +C 4.96156100 -2.78287600 -0.05827700 +C -0.02379300 0.02112900 0.00333000 +H -1.02313700 1.91266300 0.02257800 +H 1.09877000 3.21421000 0.00881300 +H 3.24791200 2.08172500 -0.01743400 +H 0.32819000 -2.64232100 -0.01359500 +H 2.43689200 -3.83721000 -0.03974200 +H 4.95778200 1.12367500 -0.03833200 +H 7.06648400 -0.07121400 -0.06447100 +H 8.33494900 -2.15363700 -0.08726000 +H 8.41781000 -4.62619700 -0.10069900 +H 6.29590300 -5.92774500 -0.08696600 +H 4.14676100 -4.79525900 -0.06071100 +H -0.94027600 -0.55989800 0.00917100 +""", +) + +entry( + index = 491, + label = "C20H12", + molecule = +""" +1 C u0 p0 c0 {2,B} {4,B} {6,B} +2 C u0 p0 c0 {1,B} {7,B} {8,B} +3 C u0 p0 c0 {4,B} {5,B} {10,B} +4 C u0 p0 c0 {1,B} {3,B} {17,B} +5 C u0 p0 c0 {3,B} {9,B} {11,B} +6 C u0 p0 c0 {1,B} {9,B} {12,B} +7 C u0 p0 c0 {2,B} {13,B} {14,B} +8 C u0 p0 c0 {2,B} {15,B} {16,B} +9 C u0 p0 c0 {5,B} {6,B} {25,S} +10 C u0 p0 c0 {3,B} {19,B} {23,S} +11 C u0 p0 c0 {5,B} {18,B} {24,S} +12 C u0 p0 c0 {6,B} {13,B} {26,S} +13 C u0 p0 c0 {7,B} {12,B} {27,S} +14 C u0 p0 c0 {7,B} {20,B} {28,S} +15 C u0 p0 c0 {8,B} {20,B} {30,S} +16 C u0 p0 c0 {8,B} {17,B} {31,S} +17 C u0 p0 c0 {4,B} {16,B} {32,S} +18 C u0 p0 c0 {11,B} {19,B} {21,S} +19 C u0 p0 c0 {10,B} {18,B} {22,S} +20 C u0 p0 c0 {14,B} {15,B} {29,S} +21 H u0 p0 c0 {18,S} +22 H u0 p0 c0 {19,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {20,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {17,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.67942,0.147226,-6.27622e-05,-2.01454e-08,1.62564e-11,30146.4,58.8393], Tmin=(200,'K'), Tmax=(1064.12,'K')), + NASAPolynomial(coeffs=[21.3345,0.0862852,-4.46919e-05,1.10307e-08,-1.05205e-12,21247,-95.7409], Tmin=(1064.12,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + E0 = (244.362,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (781.56,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 14, 'C=C': 10, 'C-H': 12} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.07849200 1.37607200 0.00950600 +C 1.11730100 2.12723500 0.00194700 +C 2.33859100 1.49511100 -0.01252300 +C 2.44164100 0.07999900 -0.02032400 +C 1.22578900 -0.67716000 -0.01264800 +C -0.02057900 0.00583000 0.00230200 +C 1.27758800 -2.08871200 -0.01989100 +C 2.47594300 -2.77503100 -0.03419000 +C 2.52677100 -4.21523700 -0.04140200 +C 3.70443900 -4.88200700 -0.05525500 +C 4.96216600 -4.17903600 -0.06349400 +C 6.18634300 -4.85115300 -0.07773500 +C 7.39226200 -4.14640800 -0.08552700 +C 7.39507100 -2.76152900 -0.07919100 +C 6.18514700 -2.04133800 -0.06478600 +C 6.14347500 -0.61494200 -0.05780400 +C 4.95987600 0.06014300 -0.04377100 +C 3.70125400 -0.62017400 -0.03531300 +C 3.71305500 -2.03691300 -0.04209600 +C 4.95023500 -2.75073400 -0.05675800 +H -1.03613100 1.88404400 0.02099200 +H 1.07187100 3.21040900 0.00758200 +H 3.23512900 2.10073700 -0.01800300 +H -0.93186100 -0.58316000 0.00803000 +H 0.34500300 -2.64454800 -0.01382700 +H 1.58721300 -4.75789100 -0.03524700 +H 3.72288100 -5.96684400 -0.06039800 +H 6.19272000 -5.93600700 -0.08271800 +H 8.33100400 -4.68883400 -0.09665600 +H 8.33256600 -2.21572000 -0.08533700 +H 7.08062000 -0.06809300 -0.06399700 +H 4.98054000 1.14167100 -0.03899700 +""", +) +