species(
    label = 'C#C[CH]CC(C)[C]=C(26580)',
    structure = SMILES('C#C[CH]CC(C)[C]=C'),
    E0 = (558.323,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,200,800,1600],'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),
        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 = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0763857,0.0807808,-7.15244e-05,3.5528e-08,-7.21357e-12,67296.6,31.5209], Tmin=(100,'K'), Tmax=(1182.29,'K')), NASAPolynomial(coeffs=[13.9108,0.0339756,-1.21418e-05,2.04361e-09,-1.33186e-13,64025.4,-37.5386], Tmin=(1182.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(558.323,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl) + radical(Cds_S)"""),
)

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 = 'CH2CHCCH(26391)',
    structure = SMILES('C#CC=C'),
    E0 = (274.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,750,770,3400,2100,3010,987.5,1337.5,450,1655,2175,525],'cm^-1')),
        HinderedRotor(inertia=(1.46338,'amu*angstrom^2'), symmetry=1, barrier=(33.6459,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2968.28,'J/mol'), sigma=(5.18,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.87083,0.0182042,1.06711e-05,-2.72492e-08,1.19478e-11,33023.8,11.2934], Tmin=(100,'K'), Tmax=(955.249,'K')), NASAPolynomial(coeffs=[8.52653,0.0108962,-3.56564e-06,6.31243e-10,-4.51891e-14,31196.2,-19.6435], Tmin=(955.249,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""CH2CHCCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]=C1[CH]CC(C)C1=C(28113)',
    structure = SMILES('[CH]C1=CCC(C)C1=C'),
    E0 = (398.298,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.814635,0.0494908,4.39989e-05,-8.96499e-08,3.70207e-11,48037.3,24.9914], Tmin=(100,'K'), Tmax=(974.327,'K')), NASAPolynomial(coeffs=[16.1792,0.0365891,-1.33857e-05,2.46954e-09,-1.77925e-13,42661.7,-60.9562], Tmin=(974.327,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(398.298,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(3-Methylenecyclopentene) + radical(AllylJ2_triplet)"""),
)

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 = 'C#C[CH]CC(C)=C=C(28114)',
    structure = SMILES('C#C[CH]CC(C)=C=C'),
    E0 = (477.537,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,2175,525,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,750,770,3400,2100,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,268.805,273.925],'cm^-1')),
        HinderedRotor(inertia=(0.234662,'amu*angstrom^2'), symmetry=1, barrier=(12.6806,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.44644,'amu*angstrom^2'), symmetry=1, barrier=(73.0474,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.242695,'amu*angstrom^2'), symmetry=1, barrier=(12.6748,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.38153,'amu*angstrom^2'), symmetry=1, barrier=(73.1921,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (105.157,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.19386,0.0815839,-7.98888e-05,4.42054e-08,-9.98804e-12,57573.3,28.0003], Tmin=(100,'K'), Tmax=(1067.52,'K')), NASAPolynomial(coeffs=[12.9782,0.0336802,-1.25769e-05,2.16842e-09,-1.43331e-13,54843.9,-34.5118], Tmin=(1067.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(477.537,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#CC=CC(C)[C]=C(28115)',
    structure = SMILES('C#CC=CC(C)[C]=C'),
    E0 = (521.58,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100,2175,525,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,1685,370,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.910719,'amu*angstrom^2'), symmetry=1, barrier=(20.9392,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.910783,'amu*angstrom^2'), symmetry=1, barrier=(20.9407,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.910555,'amu*angstrom^2'), symmetry=1, barrier=(20.9355,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.910666,'amu*angstrom^2'), symmetry=1, barrier=(20.938,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (105.157,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.449502,0.0772146,-6.63227e-05,3.06207e-08,-5.85759e-12,62860,27.1577], Tmin=(100,'K'), Tmax=(1226.9,'K')), NASAPolynomial(coeffs=[13.2756,0.0353985,-1.51987e-05,2.84115e-09,-1.97083e-13,59712.8,-37.3434], Tmin=(1226.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(521.58,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCtH) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(Cds_S)"""),
)

species(
    label = 'C#C[CH]CC(C)C#C(28116)',
    structure = SMILES('C#C[CH]CC(C)C#C'),
    E0 = (485.431,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2100,2250,500,550,750,756.667,763.333,770,3350,3450,2000,2200,2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,221.029,2804.26],'cm^-1')),
        HinderedRotor(inertia=(0.507691,'amu*angstrom^2'), symmetry=1, barrier=(17.9014,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.16949,'amu*angstrom^2'), symmetry=1, barrier=(75.8966,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.17364,'amu*angstrom^2'), symmetry=1, barrier=(75.8792,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.17313,'amu*angstrom^2'), symmetry=1, barrier=(75.8772,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.16205,'amu*angstrom^2'), symmetry=1, barrier=(75.8857,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (105.157,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.288419,0.0774467,-6.27888e-05,1.97848e-08,1.32719e-12,58521.6,28.1019], Tmin=(100,'K'), Tmax=(858.41,'K')), NASAPolynomial(coeffs=[14.2026,0.0297152,-9.27237e-06,1.43617e-09,-8.97414e-14,55502.6,-40.5727], Tmin=(858.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(485.431,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtCs) + group(Ct-CtH) + group(Ct-CtH) + radical(Sec_Propargyl)"""),
)

species(
    label = '[CH]=[C]C=C(4699)',
    structure = SMILES('[CH]=C=C[CH2]'),
    E0 = (451.584,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3000,3100,440,815,1455,1000,180,1024.85,1025.53,1026.61],'cm^-1')),
        HinderedRotor(inertia=(0.00938781,'amu*angstrom^2'), symmetry=1, barrier=(7.01846,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.76805,0.020302,8.75519e-06,-2.87666e-08,1.37354e-11,54363.7,13.5565], Tmin=(100,'K'), Tmax=(915.031,'K')), NASAPolynomial(coeffs=[9.46747,0.00887314,-1.78262e-06,2.38534e-10,-1.6263e-14,52390.1,-22.2544], Tmin=(915.031,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(451.584,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=C=CJ) + radical(Allyl_P)"""),
)

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 = 'C#C[CH]CC=C=C(28117)',
    structure = SMILES('C#C[CH]CC=C=C'),
    E0 = (516.592,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,2175,525,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,214.367,215.545],'cm^-1')),
        HinderedRotor(inertia=(2.25696,'amu*angstrom^2'), symmetry=1, barrier=(72.76,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.578087,'amu*angstrom^2'), symmetry=1, barrier=(18.8773,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.22354,'amu*angstrom^2'), symmetry=1, barrier=(72.7521,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (91.1305,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.798558,0.0644197,-5.93367e-05,3.01797e-08,-6.17314e-12,62252,25.0711], Tmin=(100,'K'), Tmax=(1186.47,'K')), NASAPolynomial(coeffs=[12.8743,0.0237084,-7.86756e-06,1.25986e-09,-7.95102e-14,59386.5,-35.2523], Tmin=(1186.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(516.592,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl)"""),
)

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 = 'C#C[CH]C[C](C)C=C(27577)',
    structure = SMILES('C#C[CH]C[C](C)C=C'),
    E0 = (452.462,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,360,370,350,2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,200,800,1600],'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),
        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 = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.455224,0.069971,-3.84041e-05,-2.18379e-10,5.97447e-12,54553.4,27.9418], Tmin=(100,'K'), Tmax=(947.544,'K')), NASAPolynomial(coeffs=[13.3576,0.0343147,-1.17365e-05,1.96979e-09,-1.30516e-13,51263.9,-38.0656], Tmin=(947.544,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(452.462,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Allyl_T) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#CC[CH]C(C)[C]=C(28118)',
    structure = SMILES('C#CC[CH]C(C)[C]=C'),
    E0 = (606.655,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,200,800,1600],'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),
        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 = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.583435,0.0749716,-6.10925e-05,2.8296e-08,-5.57724e-12,73086.8,32.4215], Tmin=(100,'K'), Tmax=(1177.4,'K')), NASAPolynomial(coeffs=[10.9085,0.0398944,-1.64046e-05,2.99291e-09,-2.04609e-13,70655.5,-19.077], Tmin=(1177.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(606.655,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cs_S) + radical(Cds_S)"""),
)

species(
    label = '[CH]=CC(C)C[CH]C#C(27582)',
    structure = SMILES('[CH]=CC(C)C[CH]C#C'),
    E0 = (567.577,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,280.135,3724.29],'cm^-1')),
        HinderedRotor(inertia=(0.294469,'amu*angstrom^2'), symmetry=1, barrier=(16.3984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.294469,'amu*angstrom^2'), symmetry=1, barrier=(16.3984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.49856,'amu*angstrom^2'), symmetry=1, barrier=(83.4521,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.49857,'amu*angstrom^2'), symmetry=1, barrier=(83.4522,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.49857,'amu*angstrom^2'), symmetry=1, barrier=(83.4521,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.17803,0.0821791,-7.18427e-05,3.4301e-08,-6.58623e-12,68422.4,32.366], Tmin=(100,'K'), Tmax=(1260.15,'K')), NASAPolynomial(coeffs=[16.1732,0.0302777,-1.00639e-05,1.61845e-09,-1.02503e-13,64301.3,-50.3006], Tmin=(1260.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(567.577,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl) + radical(Cds_P)"""),
)

species(
    label = 'C#C[CH][CH]C(C)C=C(27578)',
    structure = SMILES('[CH]=C=C[CH]C(C)C=C'),
    E0 = (468.116,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.390564,0.0679548,-2.85324e-05,-1.07414e-08,8.95187e-12,56441.3,30.375], Tmin=(100,'K'), Tmax=(1006.4,'K')), NASAPolynomial(coeffs=[15.2161,0.0330408,-1.22826e-05,2.20148e-09,-1.52442e-13,52241.2,-47.2857], Tmin=(1006.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(468.116,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ) + radical(Allyl_S)"""),
)

species(
    label = 'C#C[CH]CC([CH2])C=C(26568)',
    structure = SMILES('C#C[CH]CC([CH2])C=C'),
    E0 = (525.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,750,770,3400,2100,200,800,1600],'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),
        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 = (106.165,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3534.47,'J/mol'), sigma=(6.26728,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=552.08 K, Pc=32.58 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.190021,0.0815974,-7.22381e-05,3.55589e-08,-7.00565e-12,63370.5,33.7853], Tmin=(100,'K'), Tmax=(1298.25,'K')), NASAPolynomial(coeffs=[15.6646,0.0298069,-9.00093e-06,1.34069e-09,-8.03084e-14,59501.7,-45.8878], Tmin=(1298.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(525.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#CCC[C](C)[C]=C(28119)',
    structure = SMILES('C#CCC[C](C)[C]=C'),
    E0 = (544.093,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.332837,0.074764,-5.80427e-05,2.5084e-08,-4.50682e-12,65576.2,29.0175], Tmin=(100,'K'), Tmax=(1307.81,'K')), NASAPolynomial(coeffs=[13.0717,0.0358014,-1.33541e-05,2.30349e-09,-1.52099e-13,62244.2,-35.8586], Tmin=(1307.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(544.093,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Allyl_T) + radical(Cds_S)"""),
)

species(
    label = '[C]#CCCC(C)[C]=C(28120)',
    structure = SMILES('[C]#CCCC(C)[C]=C'),
    E0 = (749.256,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1685,370,200,800,1200,1600],'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),
        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 = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.312181,0.0809266,-7.63908e-05,4.2367e-08,-9.82532e-12,90247.7,31.5833], Tmin=(100,'K'), Tmax=(1028.89,'K')), NASAPolynomial(coeffs=[11.1224,0.038899,-1.51186e-05,2.66514e-09,-1.78395e-13,88023.2,-20.8777], Tmin=(1028.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(749.256,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cds_S) + radical(Acetyl)"""),
)

species(
    label = 'C#CCCC([CH2])[C]=C(27581)',
    structure = SMILES('C#CCCC([CH2])[C]=C'),
    E0 = (617.195,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100,2175,525,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,1685,370,200,800,1600],'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),
        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 = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.122248,0.0813019,-7.43204e-05,3.85423e-08,-8.19287e-12,74374.4,33.3001], Tmin=(100,'K'), Tmax=(1130.2,'K')), NASAPolynomial(coeffs=[13.2613,0.0347998,-1.26022e-05,2.13636e-09,-1.39802e-13,71404.5,-31.6961], Tmin=(1130.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(617.195,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(Cds_S)"""),
)

species(
    label = '[CH]=[C]C(C)CCC#C(28121)',
    structure = SMILES('[CH]=[C]C(C)CCC#C'),
    E0 = (659.209,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,750,770,3400,2100,200.562,4000],'cm^-1')),
        HinderedRotor(inertia=(0.591932,'amu*angstrom^2'), symmetry=1, barrier=(16.5501,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.2897,'amu*angstrom^2'), symmetry=1, barrier=(93.7494,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.581088,'amu*angstrom^2'), symmetry=1, barrier=(16.5592,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.579162,'amu*angstrom^2'), symmetry=1, barrier=(16.5553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.37171,'amu*angstrom^2'), symmetry=1, barrier=(93.8443,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.154266,0.0816626,-7.32263e-05,3.64882e-08,-7.48095e-12,79425.4,31.808], Tmin=(100,'K'), Tmax=(1162.91,'K')), NASAPolynomial(coeffs=[13.5325,0.0356459,-1.38704e-05,2.46075e-09,-1.65749e-13,76313.9,-34.7532], Tmin=(1162.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(659.209,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = '[C]#C[CH]CC(C)C=C(27584)',
    structure = SMILES('[C]#C[CH]CC(C)C=C'),
    E0 = (657.625,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,200,800,1200,1600],'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),
        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 = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0710126,0.0804653,-7.20043e-05,3.68054e-08,-7.68601e-12,79240.5,31.8075], Tmin=(100,'K'), Tmax=(1154.28,'K')), NASAPolynomial(coeffs=[13.5043,0.0339134,-1.15089e-05,1.86525e-09,-1.1841e-13,76139.4,-34.9277], Tmin=(1154.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(657.625,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl) + radical(Acetyl)"""),
)

species(
    label = 'C=[C]C(C)CC1[C]=C1(28122)',
    structure = SMILES('C=[C]C(C)CC1[C]=C1'),
    E0 = (731.831,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.483468,0.0776713,-6.43583e-05,2.94197e-08,-5.67097e-12,88145.2,28.4247], Tmin=(100,'K'), Tmax=(1204.52,'K')), NASAPolynomial(coeffs=[11.9627,0.0395506,-1.68861e-05,3.14507e-09,-2.17618e-13,85379.8,-29.0921], Tmin=(1204.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(731.831,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropene) + radical(cyclopropenyl-vinyl) + radical(Cds_S)"""),
)

species(
    label = 'C=C1C=[C][CH]CC1C(28123)',
    structure = SMILES('[CH2]C1=C[C]=CCC1C'),
    E0 = (334.617,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16713,0.0431696,4.74017e-05,-9.05025e-08,3.75003e-11,40364.4,23.3485], Tmin=(100,'K'), Tmax=(957.789,'K')), NASAPolynomial(coeffs=[14.9268,0.0331464,-1.11983e-05,2.0004e-09,-1.43036e-13,35552.6,-53.8], Tmin=(957.789,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(334.617,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(C=CC=CCJ) + radical(C=CJC=C)"""),
)

species(
    label = 'C#CCCC(C)=C=C(28124)',
    structure = SMILES('C#CCCC(C)=C=C'),
    E0 = (331.327,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.24534,0.0801416,-6.9163e-05,3.32443e-08,-6.63058e-12,39986.6,27.9771], Tmin=(100,'K'), Tmax=(1185.92,'K')), NASAPolynomial(coeffs=[13.0071,0.0370975,-1.47193e-05,2.63881e-09,-1.78752e-13,36959.7,-35.7673], Tmin=(1185.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(331.327,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Ct-CtCs) + group(Ct-CtH)"""),
)

species(
    label = 'C#CC=CC(C)C=C(27590)',
    structure = SMILES('C#CC=CC(C)C=C'),
    E0 = (283.738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0054291,0.0780359,-5.95267e-05,2.33134e-08,-3.68736e-12,34277.7,28.2905], Tmin=(100,'K'), Tmax=(1492.3,'K')), NASAPolynomial(coeffs=[17.5687,0.0309584,-1.22059e-05,2.1732e-09,-1.45787e-13,29035.8,-63.4731], Tmin=(1492.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(283.738,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCtH) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)"""),
)

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 = 'C#C[CH]CC[C]=C(28108)',
    structure = SMILES('C#C[CH]CC[C]=C'),
    E0 = (590.075,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3025,407.5,1350,352.5,2950,3100,1380,975,1025,1650,750,770,3400,2100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1685,370,327.222,327.266,327.275],'cm^-1')),
        HinderedRotor(inertia=(0.00157462,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0829663,'amu*angstrom^2'), symmetry=1, barrier=(6.30518,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.06129,'amu*angstrom^2'), symmetry=1, barrier=(80.6733,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.06158,'amu*angstrom^2'), symmetry=1, barrier=(80.6717,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.844363,0.0672034,-6.36282e-05,3.47187e-08,-7.78691e-12,71085.1,26.7662], Tmin=(100,'K'), Tmax=(1072.93,'K')), NASAPolynomial(coeffs=[11.0084,0.0293116,-1.06551e-05,1.80448e-09,-1.17833e-13,68904,-22.9851], Tmin=(1072.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(590.075,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl) + radical(Cds_S)"""),
)

species(
    label = 'C#C[CH]CC(=C)[CH]C(26576)',
    structure = SMILES('C#C[CH]CC([CH2])=CC'),
    E0 = (452.432,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0773253,0.0821768,-7.17924e-05,3.45969e-08,-6.76576e-12,54568.1,30.1996], Tmin=(100,'K'), Tmax=(1230.35,'K')), NASAPolynomial(coeffs=[15.1429,0.032694,-1.14643e-05,1.90791e-09,-1.23502e-13,50822.9,-46.3841], Tmin=(1230.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(452.432,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Allyl_P) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#C[CH]C[CH]C(=C)C(28125)',
    structure = SMILES('C#C[CH]CC=C([CH2])C'),
    E0 = (452.432,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0773253,0.0821768,-7.17924e-05,3.45969e-08,-6.76576e-12,54568.1,30.1996], Tmin=(100,'K'), Tmax=(1230.35,'K')), NASAPolynomial(coeffs=[15.1429,0.032694,-1.14643e-05,1.90791e-09,-1.23502e-13,50822.9,-46.3841], Tmin=(1230.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(452.432,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl) + radical(Allyl_P)"""),
)

species(
    label = 'C#CC([CH2])C(C)[C]=C(26581)',
    structure = SMILES('C#CC([CH2])C(C)[C]=C'),
    E0 = (608.07,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,1685,370,346.654,3567.82],'cm^-1')),
        HinderedRotor(inertia=(0.156181,'amu*angstrom^2'), symmetry=1, barrier=(13.1159,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.976502,'amu*angstrom^2'), symmetry=1, barrier=(82.4596,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.979884,'amu*angstrom^2'), symmetry=1, barrier=(82.5209,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156716,'amu*angstrom^2'), symmetry=1, barrier=(13.0809,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.993785,'amu*angstrom^2'), symmetry=1, barrier=(82.5432,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0301223,0.0807078,-7.08754e-05,3.45879e-08,-6.83665e-12,73285.7,33.5674], Tmin=(100,'K'), Tmax=(1221.04,'K')), NASAPolynomial(coeffs=[14.9207,0.0317301,-1.07075e-05,1.73688e-09,-1.10546e-13,69634.6,-41.5471], Tmin=(1221.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(608.07,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CtCsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cds_S) + radical(Isobutyl)"""),
)

species(
    label = 'C#CC1CC(C)C1=C(28126)',
    structure = SMILES('C#CC1CC(C)C1=C'),
    E0 = (281.854,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[10.2139,0.00184847,0.000114806,-1.17026e-07,2.71212e-11,33554.2,-19.6082], Tmin=(100,'K'), Tmax=(1735.08,'K')), NASAPolynomial(coeffs=[80.7972,0.0281619,-7.13661e-05,1.72989e-08,-1.28054e-12,-19393.6,-481.024], Tmin=(1735.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(281.854,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CtCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(methylenecyclobutane)"""),
)

species(
    label = 'H2CC(41)',
    structure = SMILES('[C]=C'),
    E0 = (401.202,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2480.69,'J/mol'), sigma=(4.48499,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=387.48 K, Pc=62.39 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.28155,0.00697643,-2.38528e-06,-1.21078e-09,9.82042e-13,48319.2,5.92036], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.27807,0.00475623,-1.63007e-06,2.54623e-10,-1.4886e-14,48014,0.639979], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(401.202,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""H2CC""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C#C[CH]C[CH]C(26790)',
    structure = SMILES('C#C[CH]C[CH]C'),
    E0 = (442.678,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3050,390,425,1340,1360,335,370,219.086,219.151],'cm^-1')),
        HinderedRotor(inertia=(0.0149328,'amu*angstrom^2'), symmetry=1, barrier=(71.8306,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.10909,'amu*angstrom^2'), symmetry=1, barrier=(71.8307,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0942478,'amu*angstrom^2'), symmetry=1, barrier=(3.21144,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0149328,'amu*angstrom^2'), symmetry=1, barrier=(71.8306,'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=[1.77569,0.0510672,-3.46938e-05,5.46068e-09,5.49335e-12,53320.1,22.9953], Tmin=(100,'K'), Tmax=(685.545,'K')), NASAPolynomial(coeffs=[6.61868,0.0316859,-1.17087e-05,1.99559e-09,-1.30669e-13,52447.5,-0.0622367], Tmin=(685.545,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(442.678,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(RCCJC) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C3H2(81)',
    structure = SMILES('[CH]C#C'),
    E0 = (530.398,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.621997,'amu*angstrom^2'), symmetry=1, barrier=(14.3009,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (38.048,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.6874,0.0353211,-7.31245e-05,7.03801e-08,-2.45313e-11,63833.3,8.93418], Tmin=(100,'K'), Tmax=(908.454,'K')), NASAPolynomial(coeffs=[4.78002,0.0100611,-4.92178e-06,8.868e-10,-5.66859e-14,64115.2,2.68365], Tmin=(908.454,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(530.398,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HCCCH(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C(C)[C]=C(2594)',
    structure = SMILES('[CH2]C(C)[C]=C'),
    E0 = (394.65,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.0392304,'amu*angstrom^2'), symmetry=1, barrier=(13.128,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.570934,'amu*angstrom^2'), symmetry=1, barrier=(13.1269,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0125848,'amu*angstrom^2'), symmetry=1, barrier=(79.8348,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.94624,0.0392084,-1.10826e-05,-1.04207e-08,6.34909e-12,47544.7,21.7038], Tmin=(100,'K'), Tmax=(985.332,'K')), NASAPolynomial(coeffs=[8.76025,0.0246346,-8.82083e-06,1.52962e-09,-1.03281e-13,45566.5,-14.2933], Tmin=(985.332,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(394.65,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Cds_S)"""),
)

species(
    label = '[CH]=[C]C1CC(C)C1=C(28127)',
    structure = SMILES('[CH]=[C]C1CC(C)C1=C'),
    E0 = (625.241,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[10.9244,-0.001505,0.000117043,-1.16756e-07,2.67166e-11,74817.7,-18.6413], Tmin=(100,'K'), Tmax=(1755.11,'K')), NASAPolynomial(coeffs=[83.1059,0.0264574,-7.13474e-05,1.72839e-08,-1.2761e-12,19836.3,-491.931], Tmin=(1755.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(625.241,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methylenecyclobutane) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = 'C=[C]C(C)C[C]=C=C(28128)',
    structure = SMILES('[CH2]C#CCC(C)[C]=C'),
    E0 = (550.119,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.333279,0.0730039,-5.37074e-05,2.13136e-08,-3.49167e-12,66302.3,33.0001], Tmin=(100,'K'), Tmax=(1426.55,'K')), NASAPolynomial(coeffs=[14.183,0.0341691,-1.28725e-05,2.23005e-09,-1.47283e-13,62350.8,-38.737], Tmin=(1426.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(550.119,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(Propargyl) + radical(Cds_S)"""),
)

species(
    label = '[CH]=C=[C]CC(C)C=C(27595)',
    structure = SMILES('[CH]=C=[C]CC(C)C=C'),
    E0 = (564.845,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,1685,370,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,278.703,279.28],'cm^-1')),
        HinderedRotor(inertia=(0.212971,'amu*angstrom^2'), symmetry=1, barrier=(11.7676,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.21297,'amu*angstrom^2'), symmetry=1, barrier=(11.7695,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.212816,'amu*angstrom^2'), symmetry=1, barrier=(11.7714,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.489768,'amu*angstrom^2'), symmetry=1, barrier=(27.0657,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.129972,0.0780757,-6.30066e-05,2.74113e-08,-4.87569e-12,68080.3,32.8931], Tmin=(100,'K'), Tmax=(1332.5,'K')), NASAPolynomial(coeffs=[15.0379,0.0333244,-1.26307e-05,2.20792e-09,-1.47161e-13,64107.3,-43.3088], Tmin=(1332.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(564.845,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ) + radical(Cds_S)"""),
)

species(
    label = 'C=[C]C=CC(C)[C]=C(28081)',
    structure = SMILES('C=[C]C=CC(C)[C]=C'),
    E0 = (543.789,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3025,975,1000,1300,1375,400,500,1630,1680,1670,1700,300,440,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.7818,'amu*angstrom^2'), symmetry=1, barrier=(17.9751,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.781839,'amu*angstrom^2'), symmetry=1, barrier=(17.976,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.781771,'amu*angstrom^2'), symmetry=1, barrier=(17.9745,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.781781,'amu*angstrom^2'), symmetry=1, barrier=(17.9747,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.194054,0.0844721,-8.08726e-05,4.40912e-08,-1.00072e-11,65539.2,28.7822], Tmin=(100,'K'), Tmax=(1049.12,'K')), NASAPolynomial(coeffs=[12.0739,0.039178,-1.61131e-05,2.93984e-09,-2.0115e-13,63046.5,-29.1009], Tmin=(1049.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(543.789,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=CJC=C)"""),
)

species(
    label = 'C=[C][C](C)CC=C=C(28129)',
    structure = SMILES('C=[C][C](C)CC=C=C'),
    E0 = (542.349,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.36138,0.0719214,-4.97091e-05,1.78497e-08,-2.63076e-12,65367.1,29.699], Tmin=(100,'K'), Tmax=(1567.13,'K')), NASAPolynomial(coeffs=[15.2974,0.0337982,-1.32189e-05,2.32659e-09,-1.54391e-13,60685.7,-49.0685], Tmin=(1567.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(542.349,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Allyl_T) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C([C]=C)CC=C=C(27597)',
    structure = SMILES('[CH2]C([C]=C)CC=C=C'),
    E0 = (615.451,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,1685,370,3010,987.5,1337.5,450,1655,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,394.007,394.21,394.26],'cm^-1')),
        HinderedRotor(inertia=(0.0849566,'amu*angstrom^2'), symmetry=1, barrier=(9.34348,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0845386,'amu*angstrom^2'), symmetry=1, barrier=(9.34271,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0846963,'amu*angstrom^2'), symmetry=1, barrier=(9.34187,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.291402,'amu*angstrom^2'), symmetry=1, barrier=(32.0644,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.266665,0.0772376,-6.23557e-05,2.74322e-08,-4.98185e-12,74160,33.5559], Tmin=(100,'K'), Tmax=(1296.9,'K')), NASAPolynomial(coeffs=[13.8953,0.035203,-1.37381e-05,2.44045e-09,-1.64235e-13,70625,-35.7375], Tmin=(1296.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(615.451,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Isobutyl) + radical(Cds_S)"""),
)

species(
    label = 'C#CC(C)CC=[C][CH2](27705)',
    structure = SMILES('C#CC(C)CC=[C][CH2]'),
    E0 = (550.213,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,750,770,3400,2100,180,966.785],'cm^-1')),
        HinderedRotor(inertia=(0.611773,'amu*angstrom^2'), symmetry=1, barrier=(14.0659,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.613131,'amu*angstrom^2'), symmetry=1, barrier=(14.0971,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.613876,'amu*angstrom^2'), symmetry=1, barrier=(14.1142,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.69327,'amu*angstrom^2'), symmetry=1, barrier=(84.9155,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.124649,'amu*angstrom^2'), symmetry=1, barrier=(84.9926,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0100579,0.0792003,-6.44596e-05,2.82527e-08,-5.03521e-12,66326.1,31.7335], Tmin=(100,'K'), Tmax=(1337.34,'K')), NASAPolynomial(coeffs=[15.6875,0.0323091,-1.18652e-05,2.03439e-09,-1.34018e-13,62132.9,-48.4582], Tmin=(1337.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(550.213,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CtCsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = 'C=C=CCC(C)=C=C(28130)',
    structure = SMILES('C=C=CCC(C)=C=C'),
    E0 = (330.852,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.351785,0.0764225,-5.82804e-05,2.33446e-08,-3.86405e-12,39926.5,28.3947], Tmin=(100,'K'), Tmax=(1399.86,'K')), NASAPolynomial(coeffs=[14.4622,0.0361029,-1.50761e-05,2.76892e-09,-1.89431e-13,35976,-44.426], Tmin=(1399.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(330.852,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Cdd-CdsCds)"""),
)

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 = (558.323,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (684.079,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (701.17,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (736.133,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (710.374,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (617.328,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (684.913,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (638.14,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (740.904,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (731.757,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (673.014,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (700.3,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (710.202,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (759.448,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (896.533,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (698.365,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (703.517,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (827.07,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (812.64,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (784.259,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (589.355,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (651.417,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (651.417,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (1009.94,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (652.798,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (702.943,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (768.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (566.607,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (843.879,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (925.048,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (632.969,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (690.457,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (710.448,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (602.631,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (591.363,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (761.628,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (749.532,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (576.105,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['CH3CHCCH2(18175)', 'CH2CHCCH(26391)'],
    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 = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['[CH]=C1[CH]CC(C)C1=C(28113)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(2.03297e+11,'s^-1'), n=0.45637, Ea=(125.756,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;triplebond_intra_H;radadd_intra] for rate rule [R6;triplebond_intra_H;radadd_intra_cddouble]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C#C[CH]CC(C)=C=C(28114)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(6.51e+07,'cm^3/(mol*s)'), n=1.64, Ea=(11.8407,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2579 used for Cds-CsCs_Ca;HJ
Exact match found for rate rule [Cds-CsCs_Ca;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C#CC=CC(C)[C]=C(28115)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.31e+08,'cm^3/(mol*s)'), n=1.64, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2560 used for Cds-CsH_Cds-CtH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CtH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'C#C[CH]CC(C)C#C(28116)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.255e+11,'cm^3/(mol*s)'), n=1.005, Ea=(13.1503,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 138 used for Ct-H_Ct-Cs;HJ
Exact match found for rate rule [Ct-H_Ct-Cs;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH]=[C]C=C(4699)', 'CH3CHCCH2(18175)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00472174,'m^3/(mol*s)'), n=2.41, Ea=(20.1294,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Ca;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CH3(17)', 'C#C[CH]CC=C=C(28117)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(10800,'cm^3/(mol*s)'), n=2.41, Ea=(32.1331,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 597 used for Cds-CsH_Ca;CsJ-HHH
Exact match found for rate rule [Cds-CsH_Ca;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C=[C][CH]C(18176)', 'CH2CHCCH(26391)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(0.0132398,'m^3/(mol*s)'), n=2.333, Ea=(2.89605,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CtH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C#C[CH]C[C](C)C=C(27577)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(3.677e+10,'s^-1'), n=0.839, Ea=(182.581,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;Cs_H_out_noH] for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_Cs2]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C#CC[CH]C(C)[C]=C(28118)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.682e+10,'s^-1'), n=0.35, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]=CC(C)C[CH]C#C(27582)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C#C[CH][CH]C(C)C=C(27578)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(4.823e+09,'s^-1'), n=1.00333, Ea=(141.977,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C#C[CH]CC([CH2])C=C(26568)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 204 used for R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H
Exact match found for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C#CCC[C](C)[C]=C(28119)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(3.07201e+08,'s^-1'), n=1.25033, Ea=(201.125,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_H/OneDe;XH_out] for rate rule [R3H_SS_Cs;C_rad_out_H/Ct;XH_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[C]#CCCC(C)[C]=C(28120)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.47715e+10,'s^-1'), n=0.8, Ea=(147.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_MS;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R3H_TS;Ct_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.73205080757
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C#CCCC([CH2])[C]=C(27581)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(46663.9,'s^-1'), n=1.985, Ea=(81.1696,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_2H;Cs_H_out_H/OneDe] for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_H/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=[C]C(C)CCC#C(28121)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_H/OneDe] for rate rule [R5HJ_1;Cd_rad_out_singleH;Cs_H_out_H/Ct]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[C]#C[CH]CC(C)C=C(27584)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.48073e+07,'s^-1'), n=1.57892, Ea=(169.446,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Y_rad_out;Cd_H_out_doubleC] for rate rule [R6HJ_2;Ct_rad_out;Cd_H_out_doubleC]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH]=[C]C=C(4699)', 'C=[C][CH]C(18176)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(7.46075e+06,'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
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C=[C]C(C)CC1[C]=C1(28122)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R3_T;triplebond_intra_H;radadd_intra_cs] for rate rule [R3_T;triplebond_intra_H;radadd_intra_csHCs]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C=C1C=[C][CH]CC1C(28123)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(9.23539e+09,'s^-1'), n=0.445806, Ea=(31.0324,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_linear;triplebond_intra_H;radadd_intra] for rate rule [R6_linear;triplebond_intra_H;radadd_intra_cddouble]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C#CCCC(C)=C=C(28124)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(5.4e+09,'s^-1'), n=-0.305, Ea=(93.094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3;Y_rad_De;XH_Rrad_De] for rate rule [R3radExo;Y_rad_De;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C#CC=CC(C)C=C(27590)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.08e+10,'s^-1'), n=-0.305, Ea=(93.094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3;Y_rad_De;XH_Rrad_De] for rate rule [R3radExo;Y_rad_De;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction24',
    reactants = ['CH2(S)(23)', 'C#C[CH]CC[C]=C(28108)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS24',
    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 = 'reaction25',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C#C[CH]CC(=C)[CH]C(26576)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(8.66e+11,'s^-1'), n=0.438, Ea=(94.4747,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 5 used for cCs(-HC)CJ;CdsJ;C
Exact match found for rate rule [cCs(-HC)CJ;CdsJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C#C[CH]C[CH]C(=C)C(28125)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(6.95888e+10,'s^-1'), n=0.7315, Ea=(144.62,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCs(-HC)CJ;CJ;CH3] + [cCs(-HC)CJ;CdsJ;C] for rate rule [cCs(-HC)CJ;CdsJ;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction27',
    reactants = ['C#CC([CH2])C(C)[C]=C(26581)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C#CC1CC(C)C1=C(28126)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Cpri_rad_out_single] for rate rule [R4_SSS;Y_rad_out;Cpri_rad_out_H/OneDe]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction29',
    reactants = ['H2CC(41)', 'C#C[CH]C[CH]C(26790)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS29',
    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/H/NonDeC;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction30',
    reactants = ['C3H2(81)', '[CH2]C(C)[C]=C(2594)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(2.13464e+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/Cs;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction31',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['[CH]=[C]C1CC(C)C1=C(28127)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(8.48517e+07,'s^-1'), n=1.03851, Ea=(74.6464,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra;radadd_intra] for rate rule [R5_SS_D;doublebond_intra;radadd_intra_cddouble]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction32',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C=[C]C(C)C[C]=C=C(28128)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(443913,'s^-1'), n=2.07262, Ea=(132.134,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Cd_rad_out_singleH;Cd_H_out_singleNd] + [R3H;Cd_rad_out;Cd_H_out_singleNd] + [R3H;Cd_rad_out_singleH;XH_out] for rate rule [R3H;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH]=C=[C]CC(C)C=C(27595)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(274,'s^-1'), n=3.09, Ea=(145.603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cd_H_out_doubleC] for rate rule [R4H_SSS;Cd_rad_out_double;Cd_H_out_doubleC]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction34',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C=[C]C=CC(C)[C]=C(28081)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R4H_MMS;Cd_rad_out_singleH;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction35',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C=[C][C](C)CC=C=C(28129)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5H;Cd_rad_out_singleH;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction36',
    reactants = ['[CH2]C([C]=C)CC=C=C(27597)'],
    products = ['C#C[CH]CC(C)[C]=C(26580)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(1013.61,'s^-1'), n=2.56087, Ea=(146.177,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;C_rad_out_2H;Cd_H_out_singleH] + [R6H;C_rad_out_2H;XH_out] for rate rule [R6H;C_rad_out_2H;Cd_H_out_singleH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction37',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C#CC(C)CC=[C][CH2](27705)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(1.456e+11,'s^-1'), n=0.86, Ea=(191.209,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cd_H_out_singleH] for rate rule [R7HJ_5;Cd_rad_out_singleH;Cd_H_out_singleH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction38',
    reactants = ['C#C[CH]CC(C)[C]=C(26580)'],
    products = ['C=C=CCC(C)=C=C(28130)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(1.07e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_De] for rate rule [R5radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

network(
    label = '4552',
    isomers = [
        'C#C[CH]CC(C)[C]=C(26580)',
    ],
    reactants = [
        ('CH3CHCCH2(18175)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4552',
    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,
)

