species(
    label = 'C1=CC(C1)C1CC1(968)',
    structure = SMILES('C1=CC(C1)C1CC1'),
    E0 = (218.71,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3725.22,'J/mol'), sigma=(6.44341,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=581.87 K, Pc=31.6 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.96391,0.0161399,0.000119095,-1.67562e-07,6.5563e-11,26404.1,21.6769], Tmin=(100,'K'), Tmax=(949.665,'K')), NASAPolynomial(coeffs=[17.6279,0.0228934,-6.45009e-06,1.21576e-09,-9.77596e-14,20149.4,-70.3513], Tmin=(949.665,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(218.71,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'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) + ring(Cyclobutene) + ring(Cyclopropane)"""),
)

species(
    label = 'CH2(S)(21)(22)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'S(389)(388)',
    structure = SMILES('C=CC1C=CC1'),
    E0 = (216.169,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2850,2950,3050,3150,900,950,1000,1050,1100,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3434.72,'J/mol'), sigma=(5.83112,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=536.50 K, Pc=39.31 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.05483,0.0286395,3.83672e-05,-6.66308e-08,2.64365e-11,26081.8,17.9214], Tmin=(100,'K'), Tmax=(982.453,'K')), NASAPolynomial(coeffs=[11.4504,0.0251395,-9.35048e-06,1.75512e-09,-1.2761e-13,22558.4,-35.7764], Tmin=(982.453,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(216.169,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene)"""),
)

species(
    label = 'cC3H5(942)',
    structure = SMILES('[CH]1CC1'),
    E0 = (280.638,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,894.067,894.232,894.285,894.395,894.487,894.502,894.998,3153.41],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (41.0718,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.5241,-0.00309069,7.19142e-05,-9.14793e-08,3.49771e-11,33782.5,9.37898], Tmin=(100,'K'), Tmax=(937.441,'K')), NASAPolynomial(coeffs=[9.02706,0.00813421,-1.57936e-06,2.78504e-10,-2.51215e-14,31225.8,-24.9477], Tmin=(937.441,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(280.638,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(182.918,'J/(mol*K)'), label="""cC3H5""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]1C=CC1(969)',
    structure = SMILES('[CH]1C=CC1'),
    E0 = (309.011,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,435.345,1133.48,1133.63,1133.65,1133.87,1133.95,1134.04,1134.05,1134.08,1134.16,1134.36],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (53.0825,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.59812,-0.00870616,0.000100056,-1.21963e-07,4.54697e-11,37195.9,8.94317], Tmin=(100,'K'), Tmax=(948.067,'K')), NASAPolynomial(coeffs=[9.4863,0.011452,-3.03726e-06,5.96517e-10,-5.06783e-14,34057,-29.8159], Tmin=(948.067,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(309.011,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(207.862,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(cyclobutene-allyl)"""),
)

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 = 'C1=CC(C1)[C]1CC1(5917)',
    structure = SMILES('C1=CC(C1)[C]1CC1'),
    E0 = (404.132,'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],'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=[2.0561,0.0234823,7.25185e-05,-1.05987e-07,4.07356e-11,48693.2,22.4813], Tmin=(100,'K'), Tmax=(972.609,'K')), NASAPolynomial(coeffs=[12.4744,0.0289601,-1.04584e-05,1.9742e-09,-1.45735e-13,44380.9,-39.2421], Tmin=(972.609,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(404.132,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'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) + ring(Cyclopropane) + ring(Cyclobutene) + radical(Tertalkyl)"""),
)

species(
    label = 'C1=C[C](C1)C1CC1(5918)',
    structure = SMILES('C1=C[C](C1)C1CC1'),
    E0 = (350.691,'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],'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=[2.24194,0.010735,0.00012462,-1.70472e-07,6.63192e-11,42267.1,19.6256], Tmin=(100,'K'), Tmax=(945.351,'K')), NASAPolynomial(coeffs=[16.4254,0.0218275,-5.80563e-06,1.06974e-09,-8.64152e-14,36408.1,-64.8094], Tmin=(945.351,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(350.691,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'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) + ring(Cyclopropane) + ring(Cyclobutene) + radical(Allyl_T)"""),
)

species(
    label = '[CH]1CC1C1C=CC1(5919)',
    structure = SMILES('[CH]1CC1C1C=CC1'),
    E0 = (444.623,'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],'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=[2.1342,0.0166609,0.000101057,-1.41458e-07,5.46772e-11,53565,23.4132], Tmin=(100,'K'), Tmax=(958.675,'K')), NASAPolynomial(coeffs=[15.0021,0.024672,-8.01913e-06,1.5295e-09,-1.18078e-13,48262.4,-52.9118], Tmin=(958.675,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(444.623,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'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) + ring(Cyclobutene) + ring(Cyclopropane) + radical(cyclopropane)"""),
)

species(
    label = '[CH]1C=CC1C1CC1(5920)',
    structure = SMILES('[CH]1C=CC1C1CC1'),
    E0 = (383.253,'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],'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=[2.16618,0.0108665,0.000128221,-1.76273e-07,6.86319e-11,46187.6,19.8444], Tmin=(100,'K'), Tmax=(948.349,'K')), NASAPolynomial(coeffs=[17.6856,0.0203831,-5.41961e-06,1.03752e-09,-8.64192e-14,39872.5,-71.9807], Tmin=(948.349,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(383.253,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'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) + ring(Cyclopropane) + ring(Cyclobutene) + radical(cyclobutene-allyl)"""),
)

species(
    label = '[C]1=CCC1C1CC1(5921)',
    structure = SMILES('[C]1=CCC1C1CC1'),
    E0 = (471.196,'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],'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=[1.93433,0.0207018,9.44217e-05,-1.38401e-07,5.46197e-11,56768.6,22.2567], Tmin=(100,'K'), Tmax=(952.875,'K')), NASAPolynomial(coeffs=[16.429,0.0224092,-6.73662e-06,1.26683e-09,-9.92571e-14,51166.4,-61.8736], Tmin=(952.875,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(471.196,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'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) + ring(Cyclobutene) + ring(Cyclopropane) + radical(cyclobutene-vinyl)"""),
)

species(
    label = '[C]1=CC(C1)C1CC1(5922)',
    structure = SMILES('[C]1=CC(C1)C1CC1'),
    E0 = (471.196,'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],'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=[1.93433,0.0207018,9.44217e-05,-1.38401e-07,5.46197e-11,56768.6,22.2567], Tmin=(100,'K'), Tmax=(952.875,'K')), NASAPolynomial(coeffs=[16.429,0.0224092,-6.73662e-06,1.26683e-09,-9.92571e-14,51166.4,-61.8736], Tmin=(952.875,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(471.196,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'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) + ring(Cyclopropane) + ring(Cyclobutene) + radical(cyclobutene-vinyl)"""),
)

species(
    label = '[CH]1C[C](C1)C1CC1(5923)',
    structure = SMILES('[CH]1C[C](C1)C1CC1'),
    E0 = (460.307,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.09534,0.0254431,6.45353e-05,-9.05992e-08,3.31485e-11,55445.1,25.2195], Tmin=(100,'K'), Tmax=(1006.08,'K')), NASAPolynomial(coeffs=[9.46265,0.0374396,-1.49079e-05,2.83313e-09,-2.04297e-13,51873.1,-20.7529], Tmin=(1006.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(460.307,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cyclopropane) + ring(Cyclobutane) + radical(Tertalkyl) + radical(cyclobutane)"""),
)

species(
    label = '[CH]1C[CH]C1C1CC1(5924)',
    structure = SMILES('[CH]1C[CH]C1C1CC1'),
    E0 = (462.722,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.17843,0.0185791,9.31338e-05,-1.25995e-07,4.69793e-11,55737.4,26.1325], Tmin=(100,'K'), Tmax=(980.407,'K')), NASAPolynomial(coeffs=[11.88,0.0333327,-1.25706e-05,2.41206e-09,-1.78572e-13,51223.8,-33.7976], Tmin=(980.407,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(462.722,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cyclobutane) + ring(Cyclopropane) + radical(cyclobutane) + radical(cyclobutane)"""),
)

species(
    label = '[CH]1CC(C1)[C]1CC1(5925)',
    structure = SMILES('[CH]1CC(C1)[C]1CC1'),
    E0 = (460.307,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.09534,0.0254431,6.45353e-05,-9.05992e-08,3.31485e-11,55445.1,25.2195], Tmin=(100,'K'), Tmax=(1006.08,'K')), NASAPolynomial(coeffs=[9.46265,0.0374396,-1.49079e-05,2.83313e-09,-2.04297e-13,51873.1,-20.7529], Tmin=(1006.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(460.307,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cyclopropane) + ring(Cyclobutane) + radical(Tertalkyl) + radical(cyclobutane)"""),
)

species(
    label = '[CH]1[CH]C(C1)C1CC1(4200)',
    structure = SMILES('[CH]1[CH]C(C1)C1CC1'),
    E0 = (462.722,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.17843,0.0185791,9.31338e-05,-1.25995e-07,4.69793e-11,55737.4,26.1325], Tmin=(100,'K'), Tmax=(980.407,'K')), NASAPolynomial(coeffs=[11.88,0.0333327,-1.25706e-05,2.41206e-09,-1.78572e-13,51223.8,-33.7976], Tmin=(980.407,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(462.722,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cyclopropane) + ring(Cyclobutane) + radical(cyclobutane) + radical(cyclobutane)"""),
)

species(
    label = '[CH]1CC[C]1C1CC1(5926)',
    structure = SMILES('[CH]1CC[C]1C1CC1'),
    E0 = (460.307,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.09532,0.0254433,6.45344e-05,-9.0598e-08,3.31481e-11,55445.1,25.9127], Tmin=(100,'K'), Tmax=(1006.08,'K')), NASAPolynomial(coeffs=[9.46274,0.0374394,-1.49079e-05,2.83311e-09,-2.04296e-13,51873.1,-20.0602], Tmin=(1006.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(460.307,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cyclobutane) + ring(Cyclopropane) + radical(cyclobutane) + radical(Tertalkyl)"""),
)

species(
    label = '[CH]1CCC1[C]1CC1(5927)',
    structure = SMILES('[CH]1CCC1[C]1CC1'),
    E0 = (460.307,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.09532,0.0254433,6.45344e-05,-9.0598e-08,3.31481e-11,55445.1,25.2196], Tmin=(100,'K'), Tmax=(1006.08,'K')), NASAPolynomial(coeffs=[9.46274,0.0374394,-1.49079e-05,2.83311e-09,-2.04296e-13,51873.1,-20.7534], Tmin=(1006.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(460.307,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cyclopropane) + ring(Cyclobutane) + radical(cyclobutane) + radical(Tertalkyl)"""),
)

species(
    label = '[CH]1CC(C1)C1[CH]C1(5928)',
    structure = SMILES('[CH]1CC(C1)C1[CH]C1'),
    E0 = (500.797,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.17843,0.0185791,9.31338e-05,-1.25995e-07,4.69793e-11,60316.7,26.1325], Tmin=(100,'K'), Tmax=(980.407,'K')), NASAPolynomial(coeffs=[11.88,0.0333327,-1.25706e-05,2.41206e-09,-1.78572e-13,55803.1,-33.7976], Tmin=(980.407,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(500.797,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cyclobutane) + ring(Cyclopropane) + radical(cyclobutane) + radical(cyclopropane)"""),
)

species(
    label = '[CH]1CC1C1[CH]CC1(5929)',
    structure = SMILES('[CH]1CC1C1[CH]CC1'),
    E0 = (500.797,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.17843,0.0185791,9.31338e-05,-1.25995e-07,4.69793e-11,60316.7,26.1325], Tmin=(100,'K'), Tmax=(980.407,'K')), NASAPolynomial(coeffs=[11.88,0.0333327,-1.25706e-05,2.41206e-09,-1.78572e-13,55803.1,-33.7976], Tmin=(980.407,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(500.797,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cyclobutane) + ring(Cyclopropane) + radical(cyclopropane) + radical(cyclobutane)"""),
)

species(
    label = '[CH2]C([CH2])C1C=CC1(5930)',
    structure = SMILES('[CH2]C([CH2])C1C=CC1'),
    E0 = (466.278,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,199.428,1022.86,1022.86,1022.86,1022.86,1022.86,1022.86,1022.86,1022.86,1022.86,1022.86,1022.86,1022.86,2278.36],'cm^-1')),
        HinderedRotor(inertia=(0.00975557,'amu*angstrom^2'), symmetry=1, barrier=(0.2243,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00975557,'amu*angstrom^2'), symmetry=1, barrier=(0.2243,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00975557,'amu*angstrom^2'), symmetry=1, barrier=(0.2243,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.37116,0.0407136,3.9824e-05,-8.28234e-08,3.59235e-11,56190.7,27.1218], Tmin=(100,'K'), Tmax=(931.691,'K')), NASAPolynomial(coeffs=[14.7831,0.0266516,-7.60107e-06,1.24558e-09,-8.71707e-14,51802.7,-46.7705], Tmin=(931.691,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(466.278,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C[CH]C1C=CC1(876)',
    structure = SMILES('[CH2]C[CH]C1C=CC1'),
    E0 = (464.943,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.4922,0.040057,3.05566e-05,-6.19186e-08,2.45766e-11,56023.3,28.4411], Tmin=(100,'K'), Tmax=(1009.19,'K')), NASAPolynomial(coeffs=[12.3214,0.0333101,-1.31844e-05,2.49642e-09,-1.79666e-13,51995.4,-33.0298], Tmin=(1009.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(464.943,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(Cs_S) + radical(RCCJ)"""),
)

species(
    label = '[CH]=CC([CH2])C1CC1(5931)',
    structure = SMILES('[CH]=CC([CH2])C1CC1'),
    E0 = (509.899,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3120,650,792.5,1650,2750,2850,2950,3050,3150,900,950,1000,1050,1100,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16695,0.045005,3.0072e-05,-7.35938e-08,3.24192e-11,61444.4,28.1932], Tmin=(100,'K'), Tmax=(946.892,'K')), NASAPolynomial(coeffs=[15.9366,0.0258189,-7.97829e-06,1.38397e-09,-9.92621e-14,56710.5,-52.4836], Tmin=(946.892,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(509.899,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC[CH]C1CC1(955)',
    structure = SMILES('[CH]=CC[CH]C1CC1'),
    E0 = (507.331,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,3120,650,792.5,1650,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.27374,0.0455136,1.75483e-05,-5.07492e-08,2.12226e-11,61128.6,28.8314], Tmin=(100,'K'), Tmax=(1009.3,'K')), NASAPolynomial(coeffs=[13.2699,0.0318512,-1.24982e-05,2.35528e-09,-1.69085e-13,56981.4,-37.7028], Tmin=(1009.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(507.331,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(Cds_P) + radical(Cs_S)"""),
)

species(
    label = '[CH2]C=C[CH]C1CC1(875)',
    structure = SMILES('[CH2]C=C[CH]C1CC1'),
    E0 = (346.059,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,1085.31,1085.31,1085.31,1085.31,1085.31,1085.31,1085.31,1085.31,1085.31,1085.31,2241.85],'cm^-1')),
        HinderedRotor(inertia=(0.0514381,'amu*angstrom^2'), symmetry=1, barrier=(1.18266,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0514381,'amu*angstrom^2'), symmetry=1, barrier=(1.18266,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0514381,'amu*angstrom^2'), symmetry=1, barrier=(1.18266,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3576.14,'J/mol'), sigma=(6.33006,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=558.58 K, Pc=31.99 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.433,0.0353644,5.9581e-05,-1.01938e-07,4.11806e-11,41732.7,24.0344], Tmin=(100,'K'), Tmax=(966.925,'K')), NASAPolynomial(coeffs=[15.9923,0.0275418,-9.58281e-06,1.80165e-09,-1.34216e-13,36467.3,-58.3845], Tmin=(966.925,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(346.059,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(Allyl_P) + radical(Allyl_S)"""),
)

species(
    label = '[C]1CCC1C1CC1(5932)',
    structure = SMILES('[C]1CCC1C1CC1'),
    E0 = (515.71,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.73605,0.0259443,8.9306e-05,-1.31061e-07,5.08452e-11,62128.5,32.3232], Tmin=(100,'K'), Tmax=(966.7,'K')), NASAPolynomial(coeffs=[15.1072,0.0305197,-1.07423e-05,2.0364e-09,-1.52444e-13,56744.4,-46.209], Tmin=(966.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(515.71,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(CsJ2_singlet-CsH) + ring(Cyclopropane) + ring(Cyclobutane)"""),
)

species(
    label = '[C]1CC(C1)C1CC1(5933)',
    structure = SMILES('[C]1CC(C1)C1CC1'),
    E0 = (515.71,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.73605,0.0259443,8.9306e-05,-1.31061e-07,5.08452e-11,62128.5,31.63], Tmin=(100,'K'), Tmax=(966.7,'K')), NASAPolynomial(coeffs=[15.1072,0.0305197,-1.07423e-05,2.0364e-09,-1.52444e-13,56744.4,-46.9022], Tmin=(966.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(515.71,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(CsJ2_singlet-CsH) + ring(Cyclobutane) + ring(Cyclopropane)"""),
)

species(
    label = 'C7H10(434)(433)',
    structure = SMILES('C=CC=CC1CC1'),
    E0 = (166.094,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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 = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3581.72,'J/mol'), sigma=(6.12627,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=559.46 K, Pc=35.35 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.31576,0.0359345,6.36703e-05,-1.12617e-07,4.69038e-11,20094.2,23.9004], Tmin=(100,'K'), Tmax=(948.761,'K')), NASAPolynomial(coeffs=[18.388,0.0220841,-6.33094e-06,1.14581e-09,-8.83196e-14,14238.6,-71.3526], Tmin=(948.761,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.094,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopropane)"""),
)

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 = (589.649,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (615.925,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (563.002,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (656.415,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (600.809,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (682.988,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (682.988,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (483.453,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (485.868,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (523.707,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (526.123,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (523.707,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (468.675,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (509.165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (509.165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (474.367,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (472.475,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (518.183,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (515.238,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (353.967,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (603.149,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (603.149,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (288.507,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (643.114,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction218',
    reactants = ['cC3H5(942)', '[CH]1C=CC1(969)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(6.5e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C_rad/H/NonDeC] for rate rule [C_rad/H/CdCs;C_rad/H/NonDeC]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction219',
    reactants = ['H(3)(3)', 'C1=CC(C1)[C]1CC1(5917)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.68468e+06,'m^3/(mol*s)'), n=-0.0135, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/Cs3;Y_rad] for rate rule [C_rad/Cs3;H_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction220',
    reactants = ['H(3)(3)', 'C1=C[C](C1)C1CC1(5918)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""From training reaction 123 used for H_rad;C_rad/OneDeCs2
Exact match found for rate rule [C_rad/OneDeCs2;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction221',
    reactants = ['H(3)(3)', '[CH]1CC1C1C=CC1(5919)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction222',
    reactants = ['H(3)(3)', '[CH]1C=CC1C1CC1(5920)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS5',
    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 = 'reaction223',
    reactants = ['H(3)(3)', '[C]1=CCC1C1CC1(5921)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS6',
    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 [H_rad;Cd_rad/NonDe]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction224',
    reactants = ['H(3)(3)', '[C]1=CC(C1)C1CC1(5922)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS7',
    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 = 'reaction226',
    reactants = ['[CH]1C[C](C1)C1CC1(5923)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.0206e+11,'s^-1'), n=0.2847, Ea=(23.1459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad_NDe] + [R2radExo;Y_rad;XH_Rrad_NDe] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction227',
    reactants = ['[CH]1C[CH]C1C1CC1(5924)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.0206e+11,'s^-1'), n=0.2847, Ea=(23.1459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad_NDe] + [R2radExo;Y_rad;XH_Rrad_NDe] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction228',
    reactants = ['[CH]1CC(C1)[C]1CC1(5925)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2.9748e+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 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction229',
    reactants = ['[CH]1[CH]C(C1)C1CC1(4200)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction230',
    reactants = ['[CH]1CC[C]1C1CC1(5926)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction231',
    reactants = ['[CH]1CCC1[C]1CC1(5927)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS13',
    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 = 'reaction232',
    reactants = ['[CH]1CC(C1)C1[CH]C1(5928)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(3.104e+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_NDe] for rate rule [R4radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction233',
    reactants = ['[CH]1CC1C1[CH]CC1(5929)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction234',
    reactants = ['[CH2]C([CH2])C1C=CC1(5930)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(7.38971e+10,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction235',
    reactants = ['[CH2]C[CH]C1C=CC1(876)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_1H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_H/NonDeC;Cpri_rad_out_2H]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction236',
    reactants = ['[CH]=CC([CH2])C1CC1(5931)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;C_rad_out_2H;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_2H;CdsinglepriH_rad_out]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction237',
    reactants = ['[CH]=CC[CH]C1CC1(955)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_1H;Ypri_rad_out] + [R4;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_H/NonDeC;CdsinglepriH_rad_out]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction203',
    reactants = ['[CH2]C=C[CH]C1CC1(875)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_1H;Cpri_rad_out_2H] + [R4;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SDS;C_rad_out_H/NonDeC;Cpri_rad_out_2H]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction238',
    reactants = ['[C]1CCC1C1CC1(5932)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(3.23663e+16,'s^-1'), n=-0.885455, Ea=(87.4392,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction239',
    reactants = ['[C]1CC(C1)C1CC1(5933)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(6.47326e+16,'s^-1'), n=-0.885455, Ea=(87.4392,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction147',
    reactants = ['C7H10(434)(433)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS23',
    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;CdH2_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd"""),
)

reaction(
    label = 'reaction225',
    reactants = ['CH2(S)(21)(22)', 'S(389)(388)'],
    products = ['C1=CC(C1)C1CC1(968)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.56622e+08,'m^3/(mol*s)'), n=-0.441667, Ea=(7.08269,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;mb_db]
Euclidian distance = 0
family: 1+2_Cycloaddition"""),
)

network(
    label = '582',
    isomers = [
        'C1=CC(C1)C1CC1(968)',
    ],
    reactants = [
        ('CH2(S)(21)(22)', 'S(389)(388)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '582',
    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,
)

