species(
    label = '[CH]=CC[C]=CC(21167)',
    structure = SMILES('[CH]=CC[C]=CC'),
    E0 = (537.662,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3120,650,792.5,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,192.473],'cm^-1')),
        HinderedRotor(inertia=(0.399087,'amu*angstrom^2'), symmetry=1, barrier=(10.498,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.399091,'amu*angstrom^2'), symmetry=1, barrier=(10.4982,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.399063,'amu*angstrom^2'), symmetry=1, barrier=(10.4978,'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=[1.59138,0.0504568,-3.32835e-05,1.1347e-08,-1.61132e-12,64754.2,24.1518], Tmin=(100,'K'), Tmax=(1581.28,'K')), NASAPolynomial(coeffs=[10.8185,0.0271157,-1.11419e-05,2.01201e-09,-1.35451e-13,61836.1,-24.5919], Tmin=(1581.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(537.662,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_P)"""),
)

species(
    label = 'C2H2(32)',
    structure = SMILES('C#C'),
    E0 = (217.784,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100,584.389,584.389,2772.01],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.80868,0.0233616,-3.55172e-05,2.80153e-08,-8.50075e-12,26429,13.9397], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.65878,0.00488397,-1.60829e-06,2.46975e-10,-1.38606e-14,25759.4,-3.99838], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(217.784,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(87.302,'J/(mol*K)'), label="""C2H2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH3CHCCH2(18175)',
    structure = SMILES('C=C=CC'),
    E0 = (145.615,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.759584,'amu*angstrom^2'), symmetry=1, barrier=(17.4643,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2996.71,'J/mol'), sigma=(5.18551,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=468.08 K, Pc=48.77 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.74635,0.0218189,8.22353e-06,-2.14768e-08,8.55624e-12,17563.6,12.7381], Tmin=(100,'K'), Tmax=(1025.6,'K')), NASAPolynomial(coeffs=[6.82078,0.0192338,-7.45622e-06,1.36536e-09,-9.53195e-14,16028,-10.4333], Tmin=(1025.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(145.615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), label="""CH3CHCCH2""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'H(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 = '[CH]=CC=C=CC(24798)',
    structure = SMILES('[CH]=CC=C=CC'),
    E0 = (445.57,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680],'cm^-1')),
        HinderedRotor(inertia=(1.00815,'amu*angstrom^2'), symmetry=1, barrier=(23.1794,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.01559,'amu*angstrom^2'), symmetry=1, barrier=(23.3503,'kJ/mol'), semiclassical=False),
    ],
    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=[1.2847,0.0520655,-3.22779e-05,3.59712e-09,2.68928e-12,53694.2,20.8103], Tmin=(100,'K'), Tmax=(1028.48,'K')), NASAPolynomial(coeffs=[13.0101,0.0208965,-7.86998e-06,1.42119e-09,-9.86984e-14,50518.9,-39.7982], Tmin=(1028.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(445.57,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CCC#CC(24799)',
    structure = SMILES('[CH]=CCC#CC'),
    E0 = (463.045,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2100,2250,500,550,3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,405.144],'cm^-1')),
        HinderedRotor(inertia=(0.690689,'amu*angstrom^2'), symmetry=1, barrier=(15.8803,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0824962,'amu*angstrom^2'), symmetry=1, barrier=(9.59237,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.18006,'amu*angstrom^2'), symmetry=1, barrier=(73.1158,'kJ/mol'), semiclassical=False),
    ],
    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=[1.77367,0.0428162,-1.65957e-05,-6.55856e-09,5.28519e-12,55777,21.8045], Tmin=(100,'K'), Tmax=(991.972,'K')), NASAPolynomial(coeffs=[9.51838,0.024655,-8.89451e-06,1.54647e-09,-1.04517e-13,53597.5,-18.7377], Tmin=(991.972,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(463.045,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + group(Cs-CtHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(Cds_P)"""),
)

species(
    label = 'C#CC[C]=CC(24800)',
    structure = SMILES('C#CC[C]=CC'),
    E0 = (459.946,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,2175,525,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,210.822],'cm^-1')),
        HinderedRotor(inertia=(0.352258,'amu*angstrom^2'), symmetry=1, barrier=(11.1109,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.352606,'amu*angstrom^2'), symmetry=1, barrier=(11.1114,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.714685,'amu*angstrom^2'), symmetry=1, barrier=(22.5366,'kJ/mol'), semiclassical=False),
    ],
    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=[1.83682,0.0483386,-3.5589e-05,1.46639e-08,-2.61971e-12,55395.8,20.033], Tmin=(100,'K'), Tmax=(1259.83,'K')), NASAPolynomial(coeffs=[8.04863,0.0286159,-1.21065e-05,2.23758e-09,-1.53839e-13,53830.6,-11.3703], Tmin=(1259.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(459.946,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cds_S)"""),
)

species(
    label = 'C2H2(T)(175)',
    structure = SMILES('[CH]=[CH]'),
    E0 = (590.758,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([597.295,1198.22,1198.22,1198.22,2685.93,3758.47],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.88057,-0.000843296,2.04089e-05,-2.51937e-08,9.47543e-12,71059.3,4.72119], Tmin=(100,'K'), Tmax=(935.375,'K')), NASAPolynomial(coeffs=[4.92145,0.00358266,-9.24397e-07,1.57263e-10,-1.19532e-14,70476.2,-2.30676], Tmin=(935.375,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(590.758,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""C2H2(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH3(17)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]=CCC#C(24801)',
    structure = SMILES('[CH]=CCC#C'),
    E0 = (505.226,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2175,525],'cm^-1')),
        HinderedRotor(inertia=(1.02157,'amu*angstrom^2'), symmetry=1, barrier=(23.4878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.02138,'amu*angstrom^2'), symmetry=1, barrier=(23.4835,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (65.0932,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.17298,0.0348445,-1.79012e-05,-1.32328e-09,2.99839e-12,60835.1,16.9512], Tmin=(100,'K'), Tmax=(1020.6,'K')), NASAPolynomial(coeffs=[9.61241,0.0162441,-6.07927e-06,1.0894e-09,-7.51977e-14,58766.7,-21.7849], Tmin=(1020.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(505.226,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cds_P)"""),
)

species(
    label = 'C=[C][CH]C(18176)',
    structure = SMILES('[CH2][C]=CC'),
    E0 = (361.056,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.352622,'amu*angstrom^2'), symmetry=1, barrier=(8.10748,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.828631,'amu*angstrom^2'), symmetry=1, barrier=(19.0519,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.42015,0.030446,-1.69076e-05,4.64684e-09,-5.12013e-13,43485.7,14.8304], Tmin=(100,'K'), Tmax=(2065.83,'K')), NASAPolynomial(coeffs=[10.7464,0.014324,-5.20136e-06,8.69079e-10,-5.48385e-14,40045.6,-31.3799], Tmin=(2065.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(361.056,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = '[CH]=C[CH]C=CC(21170)',
    structure = SMILES('[CH]C=CC=CC'),
    E0 = (392.554,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(2.11651,'amu*angstrom^2'), symmetry=1, barrier=(48.6627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.1167,'amu*angstrom^2'), symmetry=1, barrier=(48.6672,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.11653,'amu*angstrom^2'), symmetry=1, barrier=(48.6632,'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=[1.32557,0.0487425,-5.87388e-06,-2.32547e-08,1.14127e-11,47318.5,22.3158], Tmin=(100,'K'), Tmax=(1013.52,'K')), NASAPolynomial(coeffs=[11.4755,0.0307362,-1.18614e-05,2.15144e-09,-1.49451e-13,44128.5,-32.3755], Tmin=(1013.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(392.554,'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(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=CCC=[C]C(21166)',
    structure = SMILES('[CH]=CCC=[C]C'),
    E0 = (537.662,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3120,650,792.5,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,192.473],'cm^-1')),
        HinderedRotor(inertia=(0.399087,'amu*angstrom^2'), symmetry=1, barrier=(10.498,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.399091,'amu*angstrom^2'), symmetry=1, barrier=(10.4982,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.399063,'amu*angstrom^2'), symmetry=1, barrier=(10.4978,'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=[1.59138,0.0504568,-3.32835e-05,1.1347e-08,-1.61132e-12,64754.2,24.1518], Tmin=(100,'K'), Tmax=(1581.28,'K')), NASAPolynomial(coeffs=[10.8185,0.0271157,-1.11419e-05,2.01201e-09,-1.35451e-13,61836.1,-24.5919], Tmin=(1581.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(537.662,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = 'C=[C]C[C]=CC(24802)',
    structure = SMILES('C=[C]C[C]=CC'),
    E0 = (528.408,'kJ/mol'),
    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=[1.90701,0.0484236,-3.11219e-05,1.06551e-08,-1.59403e-12,63625.6,23.081], Tmin=(100,'K'), Tmax=(1425.86,'K')), NASAPolynomial(coeffs=[7.76628,0.0319866,-1.38303e-05,2.5705e-09,-1.76537e-13,61954.7,-7.26541], Tmin=(1425.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(528.408,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_S)"""),
)

species(
    label = '[CH]=[C]CC=CC(21172)',
    structure = SMILES('[CH]=[C]CC=CC'),
    E0 = (537.662,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3120,650,792.5,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,192.473],'cm^-1')),
        HinderedRotor(inertia=(0.399087,'amu*angstrom^2'), symmetry=1, barrier=(10.498,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.399091,'amu*angstrom^2'), symmetry=1, barrier=(10.4982,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.399063,'amu*angstrom^2'), symmetry=1, barrier=(10.4978,'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=[1.59138,0.0504568,-3.32835e-05,1.1347e-08,-1.61132e-12,64754.2,24.1518], Tmin=(100,'K'), Tmax=(1581.28,'K')), NASAPolynomial(coeffs=[10.8185,0.0271157,-1.11419e-05,2.01201e-09,-1.35451e-13,61836.1,-24.5919], Tmin=(1581.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(537.662,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC[CH]C=C(20565)',
    structure = SMILES('[CH]=CCC=C[CH2]'),
    E0 = (451.32,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3120,650,792.5,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.78057,'amu*angstrom^2'), symmetry=1, barrier=(17.9468,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0277128,'amu*angstrom^2'), symmetry=1, barrier=(17.9466,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.780555,'amu*angstrom^2'), symmetry=1, barrier=(17.9465,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3289.69,'J/mol'), sigma=(5.72141,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=513.84 K, Pc=39.86 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.48338,0.0450324,-5.96779e-06,-2.2988e-08,1.15537e-11,54380.8,24.3472], Tmin=(100,'K'), Tmax=(1010.45,'K')), NASAPolynomial(coeffs=[12.492,0.0243953,-9.38894e-06,1.73864e-09,-1.23304e-13,50984.9,-34.6729], Tmin=(1010.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(451.32,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Allyl_P)"""),
)

species(
    label = 'C=C[CH][C]=CC(24803)',
    structure = SMILES('[CH2]C=C[C]=CC'),
    E0 = (338.921,'kJ/mol'),
    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=[1.53745,0.0463667,-1.1901e-05,-1.57978e-08,9.31935e-12,40858.4,21.6], Tmin=(100,'K'), Tmax=(968.725,'K')), NASAPolynomial(coeffs=[10.6019,0.0268685,-9.47277e-06,1.63757e-09,-1.11014e-13,38260.9,-26.1849], Tmin=(968.725,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(338.921,'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=CJC=C) + radical(C=CC=CCJ)"""),
)

species(
    label = 'C=CC[C]=[C]C(24804)',
    structure = SMILES('C=CC[C]=[C]C'),
    E0 = (528.408,'kJ/mol'),
    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=[1.90701,0.0484236,-3.11219e-05,1.06551e-08,-1.59403e-12,63625.6,23.081], Tmin=(100,'K'), Tmax=(1425.86,'K')), NASAPolynomial(coeffs=[7.76628,0.0319866,-1.38303e-05,2.5705e-09,-1.76537e-13,61954.7,-7.26541], Tmin=(1425.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(528.408,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=[C]CC=C(21169)',
    structure = SMILES('[CH2]C=[C]CC=C'),
    E0 = (442.065,'kJ/mol'),
    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=[1.50576,0.0463,-1.46267e-05,-1.06408e-08,6.41677e-12,53265.3,24.339], Tmin=(100,'K'), Tmax=(1059.35,'K')), NASAPolynomial(coeffs=[11.3117,0.0263196,-1.04712e-05,1.9333e-09,-1.3516e-13,50231.2,-28.0486], Tmin=(1059.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(442.065,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = 'C=CC=C=CC(24805)',
    structure = SMILES('C=CC=C=CC'),
    E0 = (198.474,'kJ/mol'),
    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=[1.37017,0.0484068,-1.51578e-05,-1.43596e-08,8.83624e-12,23973.9,20.1003], Tmin=(100,'K'), Tmax=(1007.76,'K')), NASAPolynomial(coeffs=[12.6957,0.023853,-8.97442e-06,1.63644e-09,-1.14923e-13,20655.3,-39.766], Tmin=(1007.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(198.474,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'CH2(S)(23)',
    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 = '[CH]=CC[C]=C(24796)',
    structure = SMILES('[CH]=CC[C]=C'),
    E0 = (573.688,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,261.572],'cm^-1')),
        HinderedRotor(inertia=(0.264015,'amu*angstrom^2'), symmetry=1, barrier=(12.8156,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.263999,'amu*angstrom^2'), symmetry=1, barrier=(12.8156,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (66.1011,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.08026,0.0367088,-1.90948e-05,1.36178e-09,1.39982e-12,69072.4,20.5946], Tmin=(100,'K'), Tmax=(1131.68,'K')), NASAPolynomial(coeffs=[9.36818,0.0195592,-7.77594e-06,1.41683e-09,-9.75025e-14,66871.5,-17.9029], Tmin=(1131.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(573.688,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC(=C)[CH]C(24157)',
    structure = SMILES('[CH]=CC([CH2])=CC'),
    E0 = (418.9,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680],'cm^-1')),
        HinderedRotor(inertia=(0.935672,'amu*angstrom^2'), symmetry=1, barrier=(21.5129,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.937651,'amu*angstrom^2'), symmetry=1, barrier=(21.5584,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.938076,'amu*angstrom^2'), symmetry=1, barrier=(21.5682,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3312.87,'J/mol'), sigma=(5.74688,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=517.46 K, Pc=39.61 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.09672,0.0537897,-2.27407e-05,-1.19721e-08,9.36009e-12,50495.6,21.5059], Tmin=(100,'K'), Tmax=(978.95,'K')), NASAPolynomial(coeffs=[14.6624,0.0210868,-7.45452e-06,1.33248e-09,-9.36586e-14,46750.6,-49.214], Tmin=(978.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(418.9,'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-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P) + radical(Allyl_P)"""),
)

species(
    label = 'CC=C1C=CC1(24781)',
    structure = SMILES('CC=C1C=CC1'),
    E0 = (183.699,'kJ/mol'),
    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=[1.98235,0.025207,6.02952e-05,-9.87122e-08,4.02791e-11,22183.9,17.5607], Tmin=(100,'K'), Tmax=(949.578,'K')), NASAPolynomial(coeffs=[15.0547,0.0184605,-5.37558e-06,9.80355e-10,-7.56197e-14,17522.8,-56.3004], Tmin=(949.578,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(183.699,'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)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclobutene)"""),
)

species(
    label = '[CH]=C[CH2](2461)',
    structure = SMILES('[CH]C=C'),
    E0 = (376.654,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,229.711,230.18,230.787],'cm^-1')),
        HinderedRotor(inertia=(1.33306,'amu*angstrom^2'), symmetry=1, barrier=(50.5153,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (40.0639,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.31912,0.00817959,3.34736e-05,-4.36194e-08,1.58213e-11,45331.5,10.6389], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.2762e-14,44095,-3.44606], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(376.654,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(AllylJ2_triplet)"""),
)

species(
    label = '[C]=CC(24199)',
    structure = SMILES('[C]=CC'),
    E0 = (564.071,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.40488,'amu*angstrom^2'), symmetry=1, barrier=(9.30899,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (40.0639,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.28451,0.0144722,-2.9151e-06,-2.04635e-09,7.91551e-13,67868.8,10.0416], Tmin=(100,'K'), Tmax=(1455.86,'K')), NASAPolynomial(coeffs=[5.67821,0.0121697,-4.94658e-06,9.00486e-10,-6.07653e-14,66718.9,-3.96135], Tmin=(1455.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(564.071,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet)"""),
)

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

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

transitionState(
    label = 'TS1',
    E0 = (537.662,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (670.924,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (693.33,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (692.286,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (752.984,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (671.538,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (606.312,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (655.309,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (771.719,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (643.099,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (713.529,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (699.583,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (729.791,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (643.099,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (669.939,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (951.815,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (615.909,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (993.55,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (707.7,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (545.946,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (940.725,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH]=CC[C]=CC(21167)'],
    products = ['C2H2(32)', 'CH3CHCCH2(18175)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(3)', '[CH]=CC=C=CC(24798)'],
    products = ['[CH]=CC[C]=CC(21167)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(183.489,'m^3/(mol*s)'), n=1.597, Ea=(13.5617,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-OneDeH_Ca;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH]=CCC#CC(24799)'],
    products = ['[CH]=CC[C]=CC(21167)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.02e+09,'cm^3/(mol*s)'), n=1.64, Ea=(18.4933,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2702 used for Ct-Cs_Ct-Cs;HJ
Exact match found for rate rule [Ct-Cs_Ct-Cs;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C#CC[C]=CC(24800)'],
    products = ['[CH]=CC[C]=CC(21167)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2.276e+10,'cm^3/(mol*s)'), n=1.103, Ea=(20.5476,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 139 used for Ct-Cs_Ct-H;HJ
Exact match found for rate rule [Ct-Cs_Ct-H;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H2(T)(175)', 'CH3CHCCH2(18175)'],
    products = ['[CH]=CC[C]=CC(21167)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.00859497,'m^3/(mol*s)'), n=2.45395, Ea=(16.6104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Ca;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH3(17)', '[CH]=CCC#C(24801)'],
    products = ['[CH]=CC[C]=CC(21167)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(178000,'cm^3/(mol*s)'), n=2.41, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2271 used for Ct-H_Ct-Cs;CsJ-HHH
Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C2H2(32)', 'C=[C][CH]C(18176)'],
    products = ['[CH]=CC[C]=CC(21167)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(46.4627,'m^3/(mol*s)'), n=1.51997, Ea=(27.4714,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct-H_Ct-H;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=C[CH]C=CC(21170)'],
    products = ['[CH]=CC[C]=CC(21167)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(9.38e+10,'s^-1'), n=0.71, Ea=(262.755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 155 used for R2H_S;C_rad_out_H/Cd;Cd_H_out_doubleC
Exact match found for rate rule [R2H_S;C_rad_out_H/Cd;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=CCC=[C]C(21166)'],
    products = ['[CH]=CC[C]=CC(21167)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.231e+11,'s^-1'), n=0.765, Ea=(234.057,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 82 used for R2H_D;Cd_rad_out_Cs;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_Cs;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=CC[C]=CC(21167)'],
    products = ['C=[C]C[C]=CC(24802)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]=[C]CC=CC(21172)'],
    products = ['[CH]=CC[C]=CC(21167)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(3.36833e+07,'s^-1'), n=1.41, Ea=(175.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;Y_rad_out;Cd_H_out_doubleC] for rate rule [R3H_SS_Cs;Cd_rad_out;Cd_H_out_doubleC]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=CC[C]=CC(21167)'],
    products = ['[CH]=CC[CH]C=C(20565)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 198 used for R3H_DS;Cd_rad_out_Cs;Cs_H_out_2H
Exact match found for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=CC[C]=CC(21167)'],
    products = ['C=C[CH][C]=CC(24803)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(13437.7,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_DS;Cd_rad_out_singleH;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH]=CC[C]=CC(21167)'],
    products = ['C=CC[C]=[C]C(24804)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cd_H_out_singleNd] for rate rule [R5HJ_3;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=CC[C]=CC(21167)'],
    products = ['[CH2]C=[C]CC=C(21169)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(22.7193,'s^-1'), n=3.21897, Ea=(132.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R6HJ_3;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C2H2(T)(175)', 'C=[C][CH]C(18176)'],
    products = ['[CH]=CC[C]=CC(21167)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.49215e+07,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=CC[C]=CC(21167)'],
    products = ['C=CC=C=CC(24805)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(4.00798e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CH2(S)(23)', '[CH]=CC[C]=C(24796)'],
    products = ['[CH]=CC[C]=CC(21167)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]=CC[C]=CC(21167)'],
    products = ['[CH]=CC(=C)[CH]C(24157)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.74842e+09,'s^-1'), n=1.084, Ea=(170.038,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CdsJ;C] + [cCs(-HH)CJ;CJ;C] for rate rule [cCs(-HH)CJ;CdsJ;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH]=CC[C]=CC(21167)'],
    products = ['CC=C1C=CC1(24781)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSD;Y_rad_out;CdsinglepriH_rad_out]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH]=C[CH2](2461)', '[C]=CC(24199)'],
    products = ['[CH]=CC[C]=CC(21167)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cd;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '4204',
    isomers = [
        '[CH]=CC[C]=CC(21167)',
    ],
    reactants = [
        ('C2H2(32)', 'CH3CHCCH2(18175)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4204',
    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,
)

