species(
    label = 'S(388)(387)',
    structure = SMILES('C1C=CCCC=1'),
    E0 = (88.3726,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3639.77,'J/mol'), sigma=(6.13475,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=568.52 K, Pc=35.77 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.4828,0.0130585,8.78175e-05,-1.20332e-07,4.59882e-11,10701.7,14.7161], Tmin=(100,'K'), Tmax=(962.01,'K')), NASAPolynomial(coeffs=[12.4912,0.0228912,-7.73211e-06,1.47382e-09,-1.1225e-13,6395.49,-45.5541], Tmin=(962.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(88.3726,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'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) + ring(1,3-Cyclohexadiene)"""),
)

species(
    label = 'H(3)(3)',
    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 = 'C6H7(464)(463)',
    structure = SMILES('[CH]1C=CC=CC1'),
    E0 = (185.261,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (79.1198,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3639.77,'J/mol'), sigma=(6.13475,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=568.52 K, Pc=35.77 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.41084,0.0238203,3.51346e-05,-5.30671e-08,1.90206e-11,22348.5,14.4651], Tmin=(100,'K'), Tmax=(1051.47,'K')), NASAPolynomial(coeffs=[8.26331,0.0294392,-1.26583e-05,2.45535e-09,-1.76993e-13,19576.4,-21.3929], Tmin=(1051.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(185.261,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(307.635,'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) + ring(1,3-Cyclohexadiene) + radical(Aromatic_pi_S_1_3)"""),
)

species(
    label = 'S(381)(380)',
    structure = SMILES('C=CC=CC=C'),
    E0 = (145.693,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.08797,'amu*angstrom^2'), symmetry=1, barrier=(25.0147,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.0889,'amu*angstrom^2'), symmetry=1, barrier=(25.0359,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3292.97,'J/mol'), sigma=(5.51423,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=514.35 K, Pc=44.56 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38428,0.0414412,1.94287e-05,-6.16689e-08,2.86504e-11,17631.7,19.3258], Tmin=(100,'K'), Tmax=(941.215,'K')), NASAPolynomial(coeffs=[16.962,0.0157222,-4.10118e-06,6.95736e-10,-5.26521e-14,12906.2,-64.4098], Tmin=(941.215,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(145.693,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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) + group(Cds-CdsHH)"""),
)

species(
    label = '[C]1=CC=CCC1(1217)',
    structure = SMILES('[C]1=CC=CCC1'),
    E0 = (326.214,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (79.1198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.45174,0.0176354,6.31059e-05,-9.1148e-08,3.50495e-11,39305,15.9945], Tmin=(100,'K'), Tmax=(970.391,'K')), NASAPolynomial(coeffs=[11.3124,0.0223735,-7.99967e-06,1.52046e-09,-1.13384e-13,35642.6,-36.4967], Tmin=(970.391,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(326.214,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(307.635,'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) + ring(1,3-Cyclohexadiene) + radical(Cds_S)"""),
)

species(
    label = '[C]1=CCCC=C1(6255)',
    structure = SMILES('[C]1=CCCC=C1'),
    E0 = (287.368,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (79.1198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.39937,0.0196701,5.8465e-05,-8.70866e-08,3.40475e-11,34634.1,15.3051], Tmin=(100,'K'), Tmax=(958.739,'K')), NASAPolynomial(coeffs=[10.9715,0.0229425,-7.72957e-06,1.41106e-09,-1.0321e-13,31196.3,-35.0456], Tmin=(958.739,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(287.368,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(307.635,'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) + ring(1,3-Cyclohexadiene) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]1C=CC[CH]C1(6256)',
    structure = SMILES('[CH]1C=CC[CH]C1'),
    E0 = (311.792,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.86069,0.00863267,8.62207e-05,-1.07057e-07,3.83337e-11,37555.5,16.0646], Tmin=(100,'K'), Tmax=(989.963,'K')), NASAPolynomial(coeffs=[7.66431,0.031433,-1.22828e-05,2.34802e-09,-1.71396e-13,34536,-17.5081], Tmin=(989.963,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(311.792,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(cyclohexene-allyl) + radical(RCCJCC)"""),
)

species(
    label = '[C]1=CCC[CH]C1(6257)',
    structure = SMILES('[C]1=CCC[CH]C1'),
    E0 = (411.031,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.61932,0.0185578,5.22303e-05,-6.91489e-08,2.44153e-11,49495.6,19.2056], Tmin=(100,'K'), Tmax=(1021.8,'K')), NASAPolynomial(coeffs=[6.57547,0.0331832,-1.34445e-05,2.54129e-09,-1.81286e-13,47115.1,-7.65807], Tmin=(1021.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(411.031,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(RCCJCC) + radical(Cds_S)"""),
)

species(
    label = '[CH]1[CH]CCC=C1(6251)',
    structure = SMILES('[CH]1C=C[CH]CC1'),
    E0 = (255.936,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.79006,0.00313646,0.000118255,-1.503e-07,5.58804e-11,30846.7,12.6464], Tmin=(100,'K'), Tmax=(965.514,'K')), NASAPolynomial(coeffs=[11.9969,0.0249444,-8.76366e-06,1.7131e-09,-1.32026e-13,26274.5,-45.919], Tmin=(965.514,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(255.936,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(cyclohexene-allyl) + radical(cyclohexene-allyl)"""),
)

species(
    label = '[C]1=CC[CH]CC1(6258)',
    structure = SMILES('[C]1=CC[CH]CC1'),
    E0 = (411.031,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.61932,0.0185578,5.22303e-05,-6.91489e-08,2.44153e-11,49495.6,19.2056], Tmin=(100,'K'), Tmax=(1021.8,'K')), NASAPolynomial(coeffs=[6.57547,0.0331832,-1.34445e-05,2.54129e-09,-1.81286e-13,47115.1,-7.65807], Tmin=(1021.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(411.031,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(RCCJCC) + radical(Cds_S)"""),
)

species(
    label = '[C]1=C[CH]CCC1(6259)',
    structure = SMILES('[C]1=C[CH]CCC1'),
    E0 = (355.175,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.55567,0.0129963,8.44004e-05,-1.12412e-07,4.18911e-11,42786.5,15.7613], Tmin=(100,'K'), Tmax=(976.737,'K')), NASAPolynomial(coeffs=[10.7803,0.0269041,-1.00431e-05,1.93364e-09,-1.44144e-13,38909.8,-35.3447], Tmin=(976.737,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(355.175,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(Cds_S) + radical(cyclohexene-allyl)"""),
)

species(
    label = '[C]1[CH]CCCC=1(6260)',
    structure = SMILES('[C]1[CH]CCCC=1'),
    E0 = (355.175,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.55567,0.0129963,8.44004e-05,-1.12412e-07,4.18911e-11,42786.5,15.0681], Tmin=(100,'K'), Tmax=(976.737,'K')), NASAPolynomial(coeffs=[10.7803,0.0269041,-1.00431e-05,1.93364e-09,-1.44144e-13,38909.8,-36.0378], Tmin=(976.737,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(355.175,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(cyclohexene-allyl) + radical(Cds_S)"""),
)

species(
    label = '[CH]1[CH]CC=CC1(6261)',
    structure = SMILES('[CH]1[CH]CC=CC1'),
    E0 = (367.648,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,294.074,823.488,823.488,823.488,823.488,823.488,823.488,823.488,823.488,823.488,1622.53,1622.53,1622.53,1622.53,1622.53,1622.53,1622.53,1622.53,1622.53,1622.53],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.92409,0.0141709,5.42671e-05,-6.42914e-08,2.11744e-11,44264.6,19.5115], Tmin=(100,'K'), Tmax=(1057.05,'K')), NASAPolynomial(coeffs=[3.61534,0.0374616,-1.55456e-05,2.92392e-09,-2.05966e-13,42671.1,9.29218], Tmin=(1057.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(367.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(RCCJCC) + radical(RCCJCC)"""),
)

species(
    label = '[CH]=CCCC=[CH](6262)',
    structure = SMILES('[CH]=CCCC=[CH]'),
    E0 = (557.892,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2995,3025,975,1000,1300,1375,400,500,1630,1680,3115,3125,620,680,785,800,1600,1700,180],'cm^-1')),
        HinderedRotor(inertia=(0.146953,'amu*angstrom^2'), symmetry=1, barrier=(12.9714,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.146953,'amu*angstrom^2'), symmetry=1, barrier=(12.9715,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.146942,'amu*angstrom^2'), symmetry=1, barrier=(12.9715,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.30067,0.0516254,-2.92092e-05,3.42367e-09,1.75178e-12,67202.6,24.8468], Tmin=(100,'K'), Tmax=(1110.9,'K')), NASAPolynomial(coeffs=[12.0748,0.025104,-9.97005e-06,1.8229e-09,-1.26029e-13,64051.5,-31.6739], Tmin=(1110.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(557.892,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'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-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC=CC[CH2](899)',
    structure = SMILES('[CH]=CC=CC[CH2]'),
    E0 = (487.593,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3120,650,792.5,1650,3000,3100,440,815,1455,1000,265.024],'cm^-1')),
        HinderedRotor(inertia=(0.306491,'amu*angstrom^2'), symmetry=1, barrier=(15.2809,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.306373,'amu*angstrom^2'), symmetry=1, barrier=(15.2792,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.306325,'amu*angstrom^2'), symmetry=1, barrier=(15.2807,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.30259,0.0492011,-1.47398e-05,-1.75097e-08,1.06849e-11,58750,24.5847], Tmin=(100,'K'), Tmax=(985.499,'K')), NASAPolynomial(coeffs=[13.7032,0.0217745,-7.85895e-06,1.42056e-09,-1.00262e-13,55193.5,-40.7035], Tmin=(985.499,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(487.593,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cds_P)"""),
)

species(
    label = 'S(382)(381)',
    structure = SMILES('[CH2]C=CC=C[CH2]'),
    E0 = (257.982,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,467.804],'cm^-1')),
        HinderedRotor(inertia=(0.359686,'amu*angstrom^2'), symmetry=1, barrier=(55.8575,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.359691,'amu*angstrom^2'), symmetry=1, barrier=(55.8577,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.359687,'amu*angstrom^2'), symmetry=1, barrier=(55.8578,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3375.74,'J/mol'), sigma=(5.79513,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=527.28 K, Pc=39.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.91527,0.0306757,4.13798e-05,-7.59835e-08,3.17674e-11,31116.9,21.5125], Tmin=(100,'K'), Tmax=(942.95,'K')), NASAPolynomial(coeffs=[12.7392,0.0229469,-7.07071e-06,1.21797e-09,-8.6992e-14,27378,-39.0729], Tmin=(942.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(257.982,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CC=CCJ)"""),
)

species(
    label = '[C]1CC=CCC1(6263)',
    structure = SMILES('[C]1CC=CCC1'),
    E0 = (402.334,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.41999,0.0196165,6.56917e-05,-8.48985e-08,2.92521e-11,48459.4,24.635], Tmin=(100,'K'), Tmax=(1052.13,'K')), NASAPolynomial(coeffs=[8.08714,0.0378092,-1.68987e-05,3.33119e-09,-2.42105e-13,45067.4,-13.4461], Tmin=(1052.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(402.334,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cyclohexane)"""),
)

species(
    label = '[C]1C=CCCC1(6264)',
    structure = SMILES('[C]1C=CCCC1'),
    E0 = (402.334,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.41999,0.0196165,6.56917e-05,-8.48985e-08,2.92521e-11,48459.4,24.635], Tmin=(100,'K'), Tmax=(1052.13,'K')), NASAPolynomial(coeffs=[8.08714,0.0378092,-1.68987e-05,3.33119e-09,-2.42105e-13,45067.4,-13.4461], Tmin=(1052.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(402.334,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cyclohexane)"""),
)

species(
    label = 'S(391)(390)',
    structure = SMILES('C1=CC2CCC12'),
    E0 = (109.158,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3501.78,'J/mol'), sigma=(6.02237,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=546.97 K, Pc=36.38 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.53447,0.015092,7.42435e-05,-1.00344e-07,3.73398e-11,13196.7,13.6018], Tmin=(100,'K'), Tmax=(982.133,'K')), NASAPolynomial(coeffs=[10.237,0.0270761,-1.02751e-05,1.97373e-09,-1.45988e-13,9592.73,-34.0649], Tmin=(982.133,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(109.158,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'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(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1)"""),
)

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"""),
)

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 = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'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,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (309.978,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (402.817,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (538.006,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (503.357,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (337.607,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (433.893,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (349.03,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (474.431,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (363.543,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (380.148,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (392.621,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (566.093,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (496.463,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (266.852,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (419.561,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (424.076,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (210.786,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['S(381)(380)'],
    products = ['S(388)(387)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5.67327e+12,'s^-1'), n=-0.101958, Ea=(164.285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_3_5_unsaturated_hexane] for rate rule [linear_1_3_5_hexatriene]
Euclidian distance = 1.0
family: Intra_Diels_alder_monocyclic"""),
)

reaction(
    label = 'reaction79',
    reactants = ['H(3)(3)', 'C6H7(464)(463)'],
    products = ['S(388)(387)'],
    transitionState = 'TS2',
    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 = 'reaction80',
    reactants = ['H(3)(3)', '[C]1=CC=CCC1(1217)'],
    products = ['S(388)(387)'],
    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 = 'reaction81',
    reactants = ['H(3)(3)', '[C]1=CCCC=C1(6255)'],
    products = ['S(388)(387)'],
    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 = ['[CH]1C=CC[CH]C1(6256)'],
    products = ['S(388)(387)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.2987e+10,'s^-1'), n=0.2551, Ea=(25.8154,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad;XH_Rrad_De] + [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad_De]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction83',
    reactants = ['[C]1=CCC[CH]C1(6257)'],
    products = ['S(388)(387)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for R2radExo;Y_rad_De;XH_Rrad_NDe
Exact match found for rate rule [R2radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction84',
    reactants = ['[CH]1[CH]CCC=C1(6251)'],
    products = ['S(388)(387)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(2.16e+10,'s^-1'), n=-0.305, Ea=(93.094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3;Y_rad_De;XH_Rrad_De] for rate rule [R3radExo;Y_rad_De;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction85',
    reactants = ['[C]1=CC[CH]CC1(6258)'],
    products = ['S(388)(387)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 1 used for R3radExo;Y_rad_NDe;XH_Rrad_NDe
Exact match found for rate rule [R3radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction86',
    reactants = ['[C]1=C[CH]CCC1(6259)'],
    products = ['S(388)(387)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.552e+09,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad] for rate rule [R4radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction87',
    reactants = ['[C]1[CH]CCCC=1(6260)'],
    products = ['S(388)(387)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(8.50442e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction88',
    reactants = ['[CH]1[CH]CC=CC1(6261)'],
    products = ['S(388)(387)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(8.50442e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction89',
    reactants = ['[CH]=CCCC=[CH](6262)'],
    products = ['S(388)(387)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2.53377e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad_out;Ypri_rad_out] for rate rule [R6_DSSSD;CdsingleH_rad_out;CdsinglepriH_rad_out]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction90',
    reactants = ['[CH]=CC=CC[CH2](899)'],
    products = ['S(388)(387)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.21e+10,'s^-1'), n=0.137, Ea=(8.87008,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;C_rad_out_2H;Ypri_rad_out] for rate rule [R6_SSDSD;C_rad_out_2H;CdsinglepriH_rad_out]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction59',
    reactants = ['S(382)(381)'],
    products = ['S(388)(387)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(3.21e+10,'s^-1'), n=0.137, Ea=(8.87008,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R6;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R6_SDSDS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction91',
    reactants = ['[C]1CC=CCC1(6263)'],
    products = ['S(388)(387)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(6.84965e+11,'s^-1'), n=0.4135, Ea=(17.2276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;CsJ2C;CH2(C=C)] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C=C)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction92',
    reactants = ['[C]1C=CCCC1(6264)'],
    products = ['S(388)(387)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(5.65514e+12,'s^-1'), n=-0.428961, Ea=(21.7426,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [singletcarbene_CH;CsJ2(C=C);CH2(C)] + [CsJ2-C;CsJ2(C=C);CH] for rate rule [CsJ2-C;CsJ2(C=C);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction93',
    reactants = ['S(388)(387)'],
    products = ['S(391)(390)'],
    transitionState = 'TS17',
    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"""),
)

network(
    label = '671',
    isomers = [
        'S(388)(387)',
    ],
    reactants = [
        ('H(3)(3)', 'C6H7(464)(463)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '671',
    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,
)

