species(
    label = '[CH2]C=CC=C(162)',
    structure = SMILES('[CH2]C=CC=C'),
    E0 = (175.951,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,180],'cm^-1')),
        HinderedRotor(inertia=(1.52841,'amu*angstrom^2'), symmetry=1, barrier=(35.1412,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.52752,'amu*angstrom^2'), symmetry=1, barrier=(35.1208,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.2987,0.0238036,3.93739e-05,-6.93177e-08,2.88419e-11,21235.8,16.7723], Tmin=(100,'K'), Tmax=(942.053,'K')), NASAPolynomial(coeffs=[11.9106,0.0173605,-5.0926e-06,8.77895e-10,-6.40305e-14,17899.7,-37.1203], Tmin=(942.053,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.951,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ)"""),
)

species(
    label = 'H(19)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=C=CC=C(320)',
    structure = SMILES('C=C=CC=C'),
    E0 = (234.5,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,540,610,2055,180],'cm^-1')),
        HinderedRotor(inertia=(1.27013,'amu*angstrom^2'), symmetry=1, barrier=(29.2028,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (66.1011,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.06131,0.0323124,7.18216e-06,-3.50282e-08,1.65081e-11,28283,15.8131], Tmin=(100,'K'), Tmax=(957.431,'K')), NASAPolynomial(coeffs=[12.3474,0.0146244,-4.72098e-06,8.44162e-10,-6.13759e-14,25154.4,-39.4163], Tmin=(957.431,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(234.5,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'C2H3(44)',
    structure = SMILES('[CH]=C'),
    E0 = (286.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,677.08,1086.68,3788.01],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (27.0452,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(286.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""C2H3""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH]=C[CH2](321)',
    structure = SMILES('[CH]C=C'),
    E0 = (376.654,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,229.711,230.18,230.787],'cm^-1')),
        HinderedRotor(inertia=(1.33306,'amu*angstrom^2'), symmetry=1, barrier=(50.5153,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (40.0639,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.31912,0.00817959,3.34736e-05,-4.36194e-08,1.58213e-11,45331.5,10.6389], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.2762e-14,44095,-3.44606], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(376.654,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH2]C=[C]C=C(322)',
    structure = SMILES('[CH2]C=[C]C=C'),
    E0 = (374.947,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,1685,370,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,180],'cm^-1')),
        HinderedRotor(inertia=(2.07828,'amu*angstrom^2'), symmetry=1, barrier=(47.7837,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.07746,'amu*angstrom^2'), symmetry=1, barrier=(47.7649,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (66.1011,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.22509,0.0302876,1.05277e-05,-3.68274e-08,1.72727e-11,45167.7,17.3269], Tmin=(100,'K'), Tmax=(923.516,'K')), NASAPolynomial(coeffs=[10.3879,0.0174192,-5.09531e-06,8.16549e-10,-5.51179e-14,42701,-26.5965], Tmin=(923.516,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(374.947,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ) + radical(C=CJC=C)"""),
)

species(
    label = '[CH2][C]=CC=C(323)',
    structure = SMILES('[CH2]C=C[C]=C'),
    E0 = (374.947,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,1685,370,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,180],'cm^-1')),
        HinderedRotor(inertia=(2.07828,'amu*angstrom^2'), symmetry=1, barrier=(47.7837,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.07746,'amu*angstrom^2'), symmetry=1, barrier=(47.7649,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (66.1011,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.22509,0.0302876,1.05277e-05,-3.68274e-08,1.72727e-11,45167.7,17.3269], Tmin=(100,'K'), Tmax=(923.516,'K')), NASAPolynomial(coeffs=[10.3879,0.0174192,-5.09531e-06,8.16549e-10,-5.51179e-14,42701,-26.5965], Tmin=(923.516,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(374.947,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]=CC=C[CH2](324)',
    structure = SMILES('[CH]=CC=C[CH2]'),
    E0 = (423.048,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,3120,650,792.5,1650],'cm^-1')),
        HinderedRotor(inertia=(1.52804,'amu*angstrom^2'), symmetry=1, barrier=(35.1326,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.53309,'amu*angstrom^2'), symmetry=1, barrier=(35.2488,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (66.1011,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.22719,0.0272982,2.2821e-05,-5.20811e-08,2.2993e-11,50955.4,18.1254], Tmin=(100,'K'), Tmax=(937.462,'K')), NASAPolynomial(coeffs=[12.1491,0.0145308,-4.06041e-06,6.79572e-10,-4.92004e-14,47795.9,-36.031], Tmin=(937.462,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(423.048,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C1C=CC1(325)',
    structure = SMILES('[CH2]C1C=CC1'),
    E0 = (317.798,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.74028,0.0107038,7.45212e-05,-1.05185e-07,4.16347e-11,38283.2,16.9099], Tmin=(100,'K'), Tmax=(933.471,'K')), NASAPolynomial(coeffs=[11.6065,0.0161153,-3.92079e-06,6.47801e-10,-4.95301e-14,34736.9,-35.3831], Tmin=(933.471,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(317.798,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(278.535,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(Isobutyl)"""),
)

species(
    label = 'C=CC=[C]C(326)',
    structure = SMILES('C=CC=[C]C'),
    E0 = (295.737,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.96301,0.0375744,-9.63025e-06,-1.27879e-08,7.25842e-12,35648.7,17.5862], Tmin=(100,'K'), Tmax=(1007.43,'K')), NASAPolynomial(coeffs=[10.1969,0.0205755,-7.68656e-06,1.38863e-09,-9.67241e-14,33193.3,-26.1509], Tmin=(1007.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(295.737,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_S)"""),
)

species(
    label = 'C=C[C]=CC(327)',
    structure = SMILES('C=C[C]=CC'),
    E0 = (256.891,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.92117,0.0394905,-1.38898e-05,-9.15905e-09,6.40772e-12,30977.3,16.8588], Tmin=(100,'K'), Tmax=(973.442,'K')), NASAPolynomial(coeffs=[9.77408,0.0212809,-7.49403e-06,1.29736e-09,-8.80421e-14,28782.3,-24.237], Tmin=(973.442,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(256.891,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C)"""),
)

species(
    label = 'C=[C]C=CC(328)',
    structure = SMILES('C=[C]C=CC'),
    E0 = (256.891,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.92117,0.0394905,-1.38898e-05,-9.15905e-09,6.40772e-12,30977.3,16.8588], Tmin=(100,'K'), Tmax=(973.442,'K')), NASAPolynomial(coeffs=[9.77408,0.0212809,-7.49403e-06,1.29736e-09,-8.80421e-14,28782.3,-24.237], Tmin=(973.442,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(256.891,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]=CC=CC(329)',
    structure = SMILES('[CH]=CC=CC'),
    E0 = (304.992,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.93303,0.0363756,-1.10322e-06,-2.51399e-08,1.24819e-11,36764.6,17.6229], Tmin=(100,'K'), Tmax=(973.629,'K')), NASAPolynomial(coeffs=[11.5283,0.0184065,-6.46811e-06,1.16265e-09,-8.23224e-14,33879.4,-33.6335], Tmin=(973.629,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(304.992,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'C=CC1[CH]C1(330)',
    structure = SMILES('C=CC1[CH]C1'),
    E0 = (340.235,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.7846,0.0119353,6.36183e-05,-8.75743e-08,3.33264e-11,40977.9,18.3406], Tmin=(100,'K'), Tmax=(965.144,'K')), NASAPolynomial(coeffs=[9.88731,0.0199065,-6.90878e-06,1.30062e-09,-9.6972e-14,37864.6,-24.6999], Tmin=(965.144,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(340.235,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(278.535,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(cyclopropane)"""),
)

species(
    label = '[CH]1C=CCC1(331)',
    structure = SMILES('[CH]1C=CCC1'),
    E0 = (149.303,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.16092,-0.0020771,0.000109178,-1.36289e-07,5.07018e-11,18005.8,11.8771], Tmin=(100,'K'), Tmax=(958.314,'K')), NASAPolynomial(coeffs=[10.6737,0.0191096,-6.23038e-06,1.21282e-09,-9.52604e-14,14153.1,-36.6367], Tmin=(958.314,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(149.303,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(282.692,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopentene) + radical(cyclopentene-allyl)"""),
)

species(
    label = 'CH2CHCHCH(170)',
    structure = SMILES('[CH]=CC=C'),
    E0 = (346.45,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3100,1380,975,1025,1650,3120,650,792.5,1650],'cm^-1')),
        HinderedRotor(inertia=(1.31937,'amu*angstrom^2'), symmetry=1, barrier=(30.3349,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (53.0825,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.64255,0.0163337,3.86225e-05,-6.71377e-08,2.83603e-11,41729.6,13.282], Tmin=(100,'K'), Tmax=(937.724,'K')), NASAPolynomial(coeffs=[12.9705,0.00669127,-1.0007e-06,1.67602e-10,-1.71436e-14,38279.7,-43.9476], Tmin=(937.724,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(346.45,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""CH2CHCHCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2(T)(33)',
    structure = SMILES('[CH2]'),
    E0 = (381.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([971.045,2816.03,3444.23],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(381.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C=[C]CC=C(332)',
    structure = SMILES('C=[C]CC=C'),
    E0 = (326.592,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,1685,370,2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,375.063,375.083],'cm^-1')),
        HinderedRotor(inertia=(0.121691,'amu*angstrom^2'), symmetry=1, barrier=(12.151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.121666,'amu*angstrom^2'), symmetry=1, barrier=(12.151,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.1821,0.0328828,-1.51737e-06,-1.69935e-08,7.62928e-12,39351.4,19.8242], Tmin=(100,'K'), Tmax=(1050.11,'K')), NASAPolynomial(coeffs=[8.81965,0.022891,-9.08745e-06,1.67941e-09,-1.17557e-13,37114.3,-16.537], Tmin=(1050.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(326.592,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S)"""),
)

species(
    label = '[CH]=CCC=C(281)',
    structure = SMILES('[CH]=CCC=C'),
    E0 = (335.846,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,249.876],'cm^-1')),
        HinderedRotor(inertia=(0.328691,'amu*angstrom^2'), symmetry=1, barrier=(14.5402,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.327888,'amu*angstrom^2'), symmetry=1, barrier=(14.5399,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.15389,0.0316791,6.94394e-06,-2.91267e-08,1.26951e-11,40467.3,19.8536], Tmin=(100,'K'), Tmax=(1001.64,'K')), NASAPolynomial(coeffs=[10.0557,0.0208756,-7.95414e-06,1.47296e-09,-1.04739e-13,37843.3,-23.4776], Tmin=(1001.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(335.846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (458.091,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (663.014,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (587.197,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (586.739,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (634.84,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (317.798,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (383.683,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (453.418,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (360.344,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (336.094,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (401.887,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (333.022,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (727.53,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (483.492,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (481.031,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['H(19)', 'C=C=CC=C(320)'],
    products = ['[CH2]C=CC=C(162)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(4.42e+08,'cm^3/(mol*s)'), n=1.64, Ea=(11.7989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2713 used for Ca_Cds-HH;HJ
Exact match found for rate rule [Ca_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C2H3(44)', '[CH]=C[CH2](321)'],
    products = ['[CH2]C=CC=C(162)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;Cd_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(19)', '[CH2]C=[C]C=C(322)'],
    products = ['[CH2]C=CC=C(162)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(5.78711e+07,'m^3/(mol*s)'), n=0.0433333, Ea=(0.458029,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(19)', '[CH2][C]=CC=C(323)'],
    products = ['[CH2]C=CC=C(162)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(19)', '[CH]=CC=C[CH2](324)'],
    products = ['[CH2]C=CC=C(162)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2]C=CC=C(162)'],
    products = ['[CH2]C1C=CC1(325)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(9.426e+10,'s^-1'), n=0.481, Ea=(141.846,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SM;doublebond_intra_2H_pri;radadd_intra_cs2H] for rate rule [R5_SD_D;doublebond_intra_2H_pri;radadd_intra_cs2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Exocyclic
Ea raised from 140.0 to 141.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]C=CC=C(162)'],
    products = ['C=CC=[C]C(326)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(3.26e+08,'s^-1'), n=1.73, Ea=(207.731,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 123 used for R2H_S;C_rad_out_2H;Cd_H_out_doubleC
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cd_H_out_doubleC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]C=CC=C(162)'],
    products = ['C=C[C]=CC(327)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.59e+07,'s^-1'), n=1.4638, Ea=(277.467,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Matched reaction 287 C5H7-7 <=> C5H7-8 in intra_H_migration/training
This reaction matched rate rule [R3H_SD;C_rad_out_2H;Cd_H_out_singleDe]
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C=CC=C(162)'],
    products = ['C=[C]C=CC(328)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.32e+06,'s^-1'), n=1.6229, Ea=(184.393,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Matched reaction 283 C5H7-3 <=> C5H7-4 in intra_H_migration/training
This reaction matched rate rule [R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC]
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]C=CC=C(162)'],
    products = ['[CH]=CC=CC(329)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(438000,'s^-1'), n=1.7613, Ea=(160.143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Matched reaction 285 C5H7-5 <=> C5H7-6 in intra_H_migration/training
This reaction matched rate rule [R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH]
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C=CC=C(162)'],
    products = ['C=CC1[CH]C1(330)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Matched reaction 142 C5H7-5 <=> C5H7-6 in Intra_R_Add_Endocyclic/training
This reaction matched rate rule [R3_D;doublebond_intra_pri_HCd;radadd_intra_cs2H]
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]C=CC=C(162)'],
    products = ['[CH]1C=CCC1(331)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.02676e+11,'s^-1'), n=0.55665, Ea=(157.071,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Matched reaction 141 C5H7-3 <=> C5H7-4 in Intra_R_Add_Endocyclic/training
This reaction matched rate rule [R5_SD_D;doublebond_intra_pri_2H;radadd_intra_cs2H]
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction13',
    reactants = ['CH2CHCHCH(170)', 'CH2(T)(33)'],
    products = ['[CH2]C=CC=C(162)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=[C]CC=C(332)'],
    products = ['[CH2]C=CC=C(162)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.448e+10,'s^-1'), n=0.82, Ea=(156.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 154 C5H7 <=> C5H7-2 in intra_H_migration/training
This reaction matched rate rule [R2H_S;C_rad_out_H/Cd;Cd_H_out_doubleC]
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=CCC=C(281)'],
    products = ['[CH2]C=CC=C(162)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

network(
    label = '28',
    isomers = [
        '[CH2]C=CC=C(162)',
    ],
    reactants = [
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '28',
    Tmin = (300,'K'),
    Tmax = (2000,'K'),
    Tcount = 8,
    Tlist = ([302.47,323.145,369.86,455.987,609.649,885.262,1353.64,1896.74],'K'),
    Pmin = (0.01,'bar'),
    Pmax = (100,'bar'),
    Pcount = 5,
    Plist = ([0.0125282,0.0667467,1,14.982,79.8202],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

