species(
    label = 'C7H9(3)',
    structure = SMILES('[CH]1CC=CC=CC1'),
    E0 = (267.309,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3862.82,'J/mol'), sigma=(6.55596,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=603.36 K, Pc=31.11 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.05029,0.0548564,-1.71402e-05,-1.22379e-08,7.31431e-12,32264.5,9.34222], Tmin=(100,'K'), Tmax=(1067.28,'K')), NASAPolynomial(coeffs=[12.4249,0.0319753,-1.27385e-05,2.35045e-09,-1.64068e-13,28711.7,-51.544], Tmin=(1067.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(267.309,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'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) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(RCCJCC)"""),
)

species(
    label = '[CH]1C=CC=CCC1(85)',
    structure = SMILES('[CH]1C=CCCC=C1'),
    E0 = (192.073,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3862.82,'J/mol'), sigma=(6.55596,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=603.36 K, Pc=31.11 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.50916,-0.0350071,0.000330111,-4.45689e-07,1.817e-10,23218.4,21.3615], Tmin=(100,'K'), Tmax=(904.504,'K')), NASAPolynomial(coeffs=[40.5538,-0.0269711,2.44452e-05,-4.92867e-09,3.21553e-13,9125.04,-198.225], Tmin=(904.504,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.073,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC=C)"""),
)

species(
    label = 'C7H8(11)',
    structure = SMILES('C1=CC=CCC=C1'),
    E0 = (165.503,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3872.77,'J/mol'), sigma=(6.33517,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=604.92 K, Pc=34.56 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.976321,0.0470646,2.43918e-05,-7.34711e-08,3.37246e-11,20032,17.1406], Tmin=(100,'K'), Tmax=(948.557,'K')), NASAPolynomial(coeffs=[19.6256,0.016921,-4.63468e-06,8.3158e-10,-6.48659e-14,14312.2,-83.3476], Tmin=(948.557,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(165.503,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene)"""),
)

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 = '[CH]1C=C[CH]CC=C1(125)',
    structure = SMILES('[CH]1C=C[CH]CC=C1'),
    E0 = (333.186,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.70798,-0.040239,0.000339088,-4.54205e-07,1.84685e-10,40184,19.5412], Tmin=(100,'K'), Tmax=(904.636,'K')), NASAPolynomial(coeffs=[40.627,-0.029508,2.54911e-05,-5.11056e-09,3.33198e-13,26023.7,-199.942], Tmin=(904.636,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(333.186,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S) + radical(C=CCJC=C)"""),
)

species(
    label = '[C]1=CC=CC[CH]C1(182)',
    structure = SMILES('[C]1=CC=CC[CH]C1'),
    E0 = (505.151,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03105,0.0591881,-4.04298e-05,1.41996e-08,-2.04422e-12,60867.3,10.5843], Tmin=(100,'K'), Tmax=(1597.2,'K')), NASAPolynomial(coeffs=[13.4726,0.0280297,-1.11676e-05,1.98559e-09,-1.32442e-13,56893,-55.2647], Tmin=(1597.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(505.151,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'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) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(Cds_S) + radical(RCCJCC)"""),
)

species(
    label = '[C]1=CC[CH]CC=C1(183)',
    structure = SMILES('[C]1=CC[CH]CC=C1'),
    E0 = (466.304,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.04576,0.0605485,-4.32564e-05,1.66684e-08,-2.68197e-12,56193.3,9.64654], Tmin=(100,'K'), Tmax=(1430.9,'K')), NASAPolynomial(coeffs=[11.6905,0.0307918,-1.20625e-05,2.13497e-09,-1.42743e-13,53147,-45.522], Tmin=(1430.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(466.304,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'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) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(RCCJCC) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]1CC2C=CC2C1(108)',
    structure = SMILES('[CH]1CC2C=CC2C1'),
    E0 = (339.607,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.51293,0.0164375,7.81282e-05,-9.97899e-08,3.54206e-11,40913.1,17.1376], Tmin=(100,'K'), Tmax=(1008.55,'K')), NASAPolynomial(coeffs=[7.77001,0.0373506,-1.50897e-05,2.8871e-09,-2.08782e-13,37728.7,-18.7996], Tmin=(1008.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(339.607,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentane) + ring(Cyclobutene) + radical(cyclopentane)"""),
)

species(
    label = '[C]1=CC=CCCC1(86)',
    structure = SMILES('[C]1=CC=CCCC1'),
    E0 = (310.692,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.768498,0.0589739,-1.82471e-05,-1.82743e-08,1.10431e-11,37494.6,8.95384], Tmin=(100,'K'), Tmax=(1016.06,'K')), NASAPolynomial(coeffs=[15.2699,0.027889,-1.07467e-05,1.99338e-09,-1.41491e-13,33205.4,-67.8437], Tmin=(1016.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(310.692,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'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) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(Cds_S)"""),
)

species(
    label = '[C]1=CCCCC=C1(87)',
    structure = SMILES('[C]1=CCCCC=C1'),
    E0 = (271.846,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.72053,0.0609687,-2.28133e-05,-1.41996e-08,9.9797e-12,32823.4,8.24802], Tmin=(100,'K'), Tmax=(998.484,'K')), NASAPolynomial(coeffs=[14.8463,0.0285937,-1.05528e-05,1.90163e-09,-1.3276e-13,28795.5,-65.9233], Tmin=(998.484,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(271.846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'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) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]1CC2CC=CC12(184)',
    structure = SMILES('[CH]1CC2CC=CC12'),
    E0 = (312.651,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.39033,0.01664,8.50361e-05,-1.11028e-07,4.0121e-11,37677.7,18.8915], Tmin=(100,'K'), Tmax=(1001.43,'K')), NASAPolynomial(coeffs=[9.78379,0.0349878,-1.41629e-05,2.75269e-09,-2.02205e-13,33796.1,-28.7753], Tmin=(1001.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(312.651,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(cyclobutane)"""),
)

species(
    label = '[CH]1C=CCC2CC12(185)',
    structure = SMILES('[CH]1C=CC2CC2C1'),
    E0 = (244.56,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.32125,0.0139708,0.0001034,-1.37277e-07,5.12062e-11,29494.8,15.2464], Tmin=(100,'K'), Tmax=(976.237,'K')), NASAPolynomial(coeffs=[12.5298,0.0303958,-1.13443e-05,2.20506e-09,-1.65895e-13,24725.7,-47.9759], Tmin=(976.237,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(244.56,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_3_6_ene_1) + radical(cyclohexene-allyl)"""),
)

species(
    label = '[CH]=CC=CCC=C(186)',
    structure = SMILES('[CH]=CC=CCC=C'),
    E0 = (387.618,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.80194,'amu*angstrom^2'), symmetry=1, barrier=(18.4382,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.80192,'amu*angstrom^2'), symmetry=1, barrier=(18.4377,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.801705,'amu*angstrom^2'), symmetry=1, barrier=(18.4328,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.852866,0.0562357,-1.12075e-05,-2.77884e-08,1.52379e-11,46744.5,27.1581], Tmin=(100,'K'), Tmax=(982.939,'K')), NASAPolynomial(coeffs=[15.9085,0.0248669,-8.96456e-06,1.63626e-09,-1.16756e-13,42340.4,-52.5649], Tmin=(982.939,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(387.618,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C1C=CC=CC1(136)',
    structure = SMILES('[CH2]C1C=CC=CC1'),
    E0 = (261.703,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.82631,0.0272134,7.13031e-05,-1.12056e-07,4.50946e-11,31572.6,20.8531], Tmin=(100,'K'), Tmax=(947.537,'K')), NASAPolynomial(coeffs=[14.6403,0.0250914,-7.61175e-06,1.35303e-09,-1.00266e-13,26811.2,-52.5879], Tmin=(947.537,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(261.703,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'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) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(Isobutyl)"""),
)

species(
    label = '[C]1CC=CC=CC1(187)',
    structure = SMILES('[C]1CC=CC=CC1'),
    E0 = (521.066,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.767794,0.0572244,-1.23418e-05,-2.8543e-08,1.58476e-11,62798.4,7.69412], Tmin=(100,'K'), Tmax=(985.505,'K')), NASAPolynomial(coeffs=[17.1335,0.0226807,-8.29035e-06,1.543e-09,-1.11912e-13,58024.5,-78.8768], Tmin=(985.505,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(521.066,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'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) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(CCJ2_triplet)"""),
)

species(
    label = 'C1=CC=CCCC=1(124)',
    structure = SMILES('C1=CC=CCCC=1'),
    E0 = (295.75,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.90408,0.0276378,5.9589e-05,-9.39152e-08,3.68174e-11,35662.5,15.3984], Tmin=(100,'K'), Tmax=(974.9,'K')), NASAPolynomial(coeffs=[13.31,0.0267804,-9.77764e-06,1.85702e-09,-1.37535e-13,31255.4,-50.5358], Tmin=(974.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(295.75,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene)"""),
)

species(
    label = '[C]1=CCCC=CC1(129)',
    structure = SMILES('[C]1=CCCC=CC1'),
    E0 = (328.19,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.16908,-0.0181441,0.000268059,-3.72022e-07,1.52953e-10,39592.9,24.0778], Tmin=(100,'K'), Tmax=(905.932,'K')), NASAPolynomial(coeffs=[37.0862,-0.0202439,1.97429e-05,-3.99587e-09,2.59571e-13,27026,-175.369], Tmin=(905.932,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.19,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S)"""),
)

species(
    label = '[C]1=CCC=CCC1(130)',
    structure = SMILES('[C]1=CCC=CCC1'),
    E0 = (328.19,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.16908,-0.0181441,0.000268059,-3.72022e-07,1.52953e-10,39592.9,24.0778], Tmin=(100,'K'), Tmax=(905.932,'K')), NASAPolynomial(coeffs=[37.0862,-0.0202439,1.97429e-05,-3.99587e-09,2.59571e-13,27026,-175.369], Tmin=(905.932,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.19,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S)"""),
)

species(
    label = '[CH]1C=CCC=CC1(131)',
    structure = SMILES('[CH]1C=CCC=CC1'),
    E0 = (231.461,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.39556,-0.0279134,0.000301615,-4.09558e-07,1.66812e-10,27955.3,20.9914], Tmin=(100,'K'), Tmax=(907.574,'K')), NASAPolynomial(coeffs=[38.3619,-0.0223026,2.10789e-05,-4.22968e-09,2.72784e-13,14667.4,-186.277], Tmin=(907.574,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(231.461,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S)"""),
)

species(
    label = '[C]1=C[CH]C=CCC1(126)',
    structure = SMILES('[C]1=C[CH]C=CCC1'),
    E0 = (429.915,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.4818,-0.0304742,0.000305554,-4.16705e-07,1.70846e-10,51821.5,22.6266], Tmin=(100,'K'), Tmax=(902.923,'K')), NASAPolynomial(coeffs=[39.3533,-0.0274524,2.41569e-05,-4.87715e-09,3.20018e-13,38381.5,-189.045], Tmin=(902.923,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(429.915,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(C=CCJC=C)"""),
)

species(
    label = '[C]1[CH]C=CCCC=1(127)',
    structure = SMILES('[C]1=CCC[CH]C=C1'),
    E0 = (412.959,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.932217,0.0555867,-1.33243e-05,-2.33485e-08,1.32164e-11,49788.4,6.38159], Tmin=(100,'K'), Tmax=(987.677,'K')), NASAPolynomial(coeffs=[14.8429,0.0261857,-9.58077e-06,1.7371e-09,-1.2255e-13,45726.8,-67.208], Tmin=(987.677,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(412.959,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'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) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(Allyl_S) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]1C2C=CCCC12(132)',
    structure = SMILES('[CH]1C2C=CCCC12'),
    E0 = (331.871,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.28481,0.0197962,7.62455e-05,-1.02678e-07,3.74489e-11,39992.4,18.8324], Tmin=(100,'K'), Tmax=(1000.79,'K')), NASAPolynomial(coeffs=[9.97757,0.0344689,-1.38223e-05,2.66885e-09,-1.95247e-13,36178.1,-29.6506], Tmin=(1000.79,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(331.871,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_3_6_ene_1) + radical(cyclopropane)"""),
)

species(
    label = 'C=CC1[CH]C1C=C(133)',
    structure = SMILES('C=CC1[CH]C1C=C'),
    E0 = (412.485,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3025,975,1000,1300,1375,400,500,1630,1680,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.69524,0.0323153,5.20481e-05,-8.8819e-08,3.56686e-11,49710,25.5822], Tmin=(100,'K'), Tmax=(970.4,'K')), NASAPolynomial(coeffs=[14.1581,0.0264991,-9.37964e-06,1.75924e-09,-1.29897e-13,45146.3,-45.2211], Tmin=(970.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(412.485,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(cyclopropane)"""),
)

species(
    label = '[C]1=C[CH]CCC=C1(128)',
    structure = SMILES('[C]1=C[CH]CCC=C1'),
    E0 = (412.959,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.932217,0.0555867,-1.33243e-05,-2.33485e-08,1.32164e-11,49788.4,5.68844], Tmin=(100,'K'), Tmax=(987.677,'K')), NASAPolynomial(coeffs=[14.8429,0.0261857,-9.58077e-06,1.7371e-09,-1.2255e-13,45726.8,-67.9012], Tmin=(987.677,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(412.959,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'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) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(Allyl_S) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]1CCC2C=CC12(107)',
    structure = SMILES('[CH]1CCC2C=CC12'),
    E0 = (348.268,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.43619,0.0149235,8.99399e-05,-1.16572e-07,4.22077e-11,41960.5,18.0978], Tmin=(100,'K'), Tmax=(997.638,'K')), NASAPolynomial(coeffs=[10.0487,0.0341372,-1.37297e-05,2.6768e-09,-1.97574e-13,37966.5,-31.015], Tmin=(997.638,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(348.268,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentane) + ring(Cyclobutene) + radical(Cs_S)"""),
)

species(
    label = '[CH]1C=CC2CCC12(134)',
    structure = SMILES('[CH]1C=CC2CCC12'),
    E0 = (252.118,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.4256,0.0108296,0.000112132,-1.45541e-07,5.3837e-11,30400.8,14.6164], Tmin=(100,'K'), Tmax=(977.79,'K')), NASAPolynomial(coeffs=[12.3355,0.0309153,-1.16851e-05,2.28892e-09,-1.72853e-13,25564.7,-47.7901], Tmin=(977.79,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(252.118,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(cyclopentene-allyl)"""),
)

species(
    label = '[CH2]C=CC=CC=C(135)',
    structure = SMILES('[CH2]C=CC=CC=C'),
    E0 = (227.723,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3002.5,3010,3017.5,3025,975,981.25,987.5,993.75,1000,1300,1318.75,1337.5,1356.25,1375,400,425,450,475,500,1630,1642.5,1655,1667.5,1680,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.251,'amu*angstrom^2'), symmetry=1, barrier=(28.7629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.25078,'amu*angstrom^2'), symmetry=1, barrier=(28.758,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.25072,'amu*angstrom^2'), symmetry=1, barrier=(28.7565,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.00079,0.0483141,2.14318e-05,-6.83305e-08,3.15739e-11,27512.9,24.0661], Tmin=(100,'K'), Tmax=(942.067,'K')), NASAPolynomial(coeffs=[17.7907,0.0213084,-6.07919e-06,1.03578e-09,-7.56115e-14,22384.4,-66.3629], Tmin=(942.067,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(227.723,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'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-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ)"""),
)

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 = (398.452,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (544.978,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (716.943,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (682.293,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (313.262,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (389.722,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (452.111,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (316.154,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (401.77,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (268.564,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (428.663,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (512.91,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (732.858,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (524.337,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (485.09,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (477.559,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (423.297,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (550.742,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (642.165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (624.751,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (437.394,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (559.535,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (624.751,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (394.579,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (510.888,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (419.123,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (419.122,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (362.994,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (346.881,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (421.638,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction19',
    reactants = ['C7H8(11)', 'H(19)'],
    products = ['C7H9(3)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(0.0545849,'m^3/(mol*s)'), n=2.81111, Ea=(21.1569,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 26 used for Cds-CdH_Cds-CsH;HJ
Exact match found for rate rule [Cds-CdH_Cds-CsH;HJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction22',
    reactants = ['H(19)', '[CH]1C=C[CH]CC=C1(125)'],
    products = ['C7H9(3)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(8.69202e+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
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['H(19)', '[C]1=CC=CC[CH]C1(182)'],
    products = ['C7H9(3)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction24',
    reactants = ['H(19)', '[C]1=CC[CH]CC=C1(183)'],
    products = ['C7H9(3)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C7H9(3)'],
    products = ['[CH]1C=CC=CCC1(85)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(8.5e+09,'s^-1'), n=0.991, Ea=(45.9529,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_3_pentadiene;CH_end;CdHC_2] for rate rule [1_3_pentadiene;CH(CJ)_1;CdHC_2]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction29',
    reactants = ['C7H9(3)'],
    products = ['[CH]1CC2C=CC2C1(108)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[C]1=CC=CCCC1(86)'],
    products = ['C7H9(3)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(3.32e+09,'s^-1'), n=0.99, Ea=(141.419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 206 used for R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[C]1=CCCCC=C1(87)'],
    products = ['C7H9(3)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_single;Cs_H_out_1H] for rate rule [R4H_DSS;Cd_rad_out_singleDe_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH]1CC2CC=CC12(184)'],
    products = ['C7H9(3)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.01e+11,'s^-1'), n=0.59, Ea=(21.3,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 116 C7H9-25 <=> C7H9-26 in Intra_R_Add_Endocyclic/training
This reaction matched rate rule [Rn0c7_gamma_short_SSDS_D;doublebond_intra_pri_HCd;radadd_intra_csHCs]
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C7H9(3)'],
    products = ['[CH]1C=CCC2CC12(185)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(4.2e+12,'s^-1'), n=0.14, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH]=CC=CCC=C(186)'],
    products = ['C7H9(3)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(4.625e+11,'s^-1'), n=0.16, Ea=(41.045,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;doublebond_intra_pri;radadd_intra_cdsingleH] for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_cdsingleH]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C7H9(3)'],
    products = ['[CH2]C1C=CC=CC1(136)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(7.06e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HH)CJ;CsJ;C] for rate rule [cCs(-HH)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction30',
    reactants = ['H(19)', '[C]1CC=CC=CC1(187)'],
    products = ['C7H9(3)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction1',
    reactants = ['H(19)', 'C1=CC=CCCC=1(124)'],
    products = ['[CH]1C=CC=CCC1(85)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.149e+09,'cm^3/(mol*s)'), n=1.595, Ea=(16.7946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ca_Cds-OneDeH;HJ] for rate rule [Ca_Cds-CdH;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[C]1=CCCC=CC1(129)'],
    products = ['[CH]1C=CC=CCC1(85)'],
    transitionState = 'TS15',
    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="""From training reaction 154 used for R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[C]1=CCC=CCC1(130)'],
    products = ['[CH]1C=CC=CCC1(85)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.182e+10,'s^-1'), n=0.86, Ea=(149.369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_Cs;Cs_H_out_1H] for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]1C=CCC=CC1(131)'],
    products = ['[CH]1C=CC=CCC1(85)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(570153,'s^-1'), n=1.88833, Ea=(191.836,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H;C_rad_out_H/NonDeC;Cs_H_out_H/Cd] + [R4H_SDS;C_rad_out_single;Cs_H_out_H/Cd] + [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_1H] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(19)', '[CH]1C=C[CH]CC=C1(125)'],
    products = ['[CH]1C=CC=CCC1(85)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad
Exact match found for rate rule [C_rad/H/CdCs;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(19)', '[C]1=C[CH]C=CCC1(126)'],
    products = ['[CH]1C=CC=CCC1(85)'],
    transitionState = 'TS19',
    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 = 'reaction5',
    reactants = ['H(19)', '[C]1[CH]C=CCCC=1(127)'],
    products = ['[CH]1C=CC=CCC1(85)'],
    transitionState = 'TS20',
    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 = 'reaction11',
    reactants = ['[CH]1C=CC=CCC1(85)'],
    products = ['[CH]1C2C=CCCC12(132)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(8.00127e+13,'s^-1'), n=-0.283562, Ea=(245.321,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0cx_beta;doublebond_intra_pri_HNd_Cs;radadd_intra_csHDe] for rate rule [Rn0c7_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCd]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=CC1[CH]C1C=C(133)'],
    products = ['[CH]1C=CC=CCC1(85)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(6.21184e+10,'s^-1'), n=0.288169, Ea=(147.049,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_5_unsaturated_hexane] for rate rule [1_5_hexadiene]
Euclidian distance = 1.0
family: 6_membered_central_C-C_shift"""),
)

reaction(
    label = 'reaction23',
    reactants = ['H(19)', '[C]1=C[CH]CCC=C1(128)'],
    products = ['[CH]1C=CC=CCC1(85)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[CH]1C=CC=CCC1(85)'],
    products = ['C7H8(11)', 'H(19)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(3.58e+10,'s^-1'), n=1.38, Ea=(48.4,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 20 C7H9-12 <=> C7H8-8 + H in R_Addition_MultipleBond/training
This reaction matched rate rule [Cds-CsH_Cds-(Cd-Cd-Cd)H;HJ]
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[C]1=CC=CCCC1(86)'],
    products = ['[CH]1C=CC=CCC1(85)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.9054e+11,'s^-1'), n=0.853, Ea=(200.196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[C]1=CCCCC=C1(87)'],
    products = ['[CH]1C=CC=CCC1(85)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.47715e+10,'s^-1'), n=0.8, Ea=(147.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_single;Cs_H_out_H/NonDeC] for rate rule [R3H_DS;Cd_rad_out_singleDe_Cd;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]1C=CC=CCC1(85)'],
    products = ['[CH]1CCC2C=CC12(107)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.13169e+19,'s^-1'), n=-1.57151, Ea=(227.049,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 131 used for Rn0c7_gamma_long_SDS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd
Exact match found for rate rule [Rn0c7_gamma_long_SDS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]1C=CC2CCC12(134)'],
    products = ['[CH]1C=CC=CCC1(85)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.56e+11,'s^-1'), n=0.55, Ea=(26.5,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 112 C7H9-17 <=> C7H9-18 in Intra_R_Add_Endocyclic/training
This reaction matched rate rule [Rn0c7_gamma_long_SSS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]1C=CC=CCC1(85)'],
    products = ['[CH2]C=CC=CC=C(135)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(2.03e+10,'s^-1'), n=1.1, Ea=(37,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1 C7H9-3 <=> C7H9-4 in Intra_R_Add_Endocyclic/training
This reaction matched rate rule [R7_SDSD_D;doublebond_intra_pri_2H;radadd_intra_cs2H]
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C1C=CC=CC1(136)'],
    products = ['[CH]1C=CC=CCC1(85)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

network(
    label = '42',
    isomers = [
        'C7H9(3)',
        '[CH]1C=CC=CCC1(85)',
    ],
    reactants = [
        ('C7H8(11)', 'H(19)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '42',
    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,
)

