species(
    label = 'C[CH]OC=[C]O(16340)',
    structure = SMILES('C[CH]OC=[C]O'),
    E0 = (39.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,1685,370,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.930688,'amu*angstrom^2'), symmetry=1, barrier=(21.3983,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.930196,'amu*angstrom^2'), symmetry=1, barrier=(21.387,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.930788,'amu*angstrom^2'), symmetry=1, barrier=(21.4007,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.928791,'amu*angstrom^2'), symmetry=1, barrier=(21.3547,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.03625,0.0807051,-9.09629e-05,4.60483e-08,-8.36492e-12,4942.64,29.2389], Tmin=(100,'K'), Tmax=(1639.69,'K')), NASAPolynomial(coeffs=[23.7349,-0.00183873,4.77975e-06,-1.10437e-09,7.84796e-14,-207.879,-93.4518], Tmin=(1639.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(39.372,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(CCsJOC(O))"""),
)

species(
    label = 'HCCOH(50)',
    structure = SMILES('C#CO'),
    E0 = (80.0402,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3615,1277.5,1000,287.694,287.7,1588.42],'cm^-1')),
        HinderedRotor(inertia=(0.002037,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.05541,0.0252003,-3.80822e-05,3.09891e-08,-9.898e-12,9768.72,12.2272], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[6.3751,0.00549429,-1.88137e-06,2.93804e-10,-1.71772e-14,8932.78,-8.24498], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(80.0402,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HCCOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH3CHO(37)',
    structure = SMILES('CC=O'),
    E0 = (-178.765,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,180,1305.64,1305.66,1305.67,3976.84],'cm^-1')),
        HinderedRotor(inertia=(0.136163,'amu*angstrom^2'), symmetry=1, barrier=(3.13064,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-178.765,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH3CHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

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[CH]OC=C=O(3176)',
    structure = SMILES('C[CH]OC=C=O'),
    E0 = (-18.8964,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2120,512.5,787.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.920729,'amu*angstrom^2'), symmetry=1, barrier=(21.1694,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.921346,'amu*angstrom^2'), symmetry=1, barrier=(21.1836,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.921904,'amu*angstrom^2'), symmetry=1, barrier=(21.1964,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.106003,0.0681406,-7.49635e-05,3.82215e-08,-7.17645e-12,-2117.5,22.8036], Tmin=(100,'K'), Tmax=(1515.97,'K')), NASAPolynomial(coeffs=[20.4208,0.00283571,1.23287e-06,-3.78998e-10,2.8967e-14,-6932.1,-79.2206], Tmin=(1515.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-18.8964,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)OsH) + radical(CCsJOC(O))"""),
)

species(
    label = 'C=COC=[C]O(16335)',
    structure = SMILES('C=COC=[C]O'),
    E0 = (0.765339,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.02039,'amu*angstrom^2'), symmetry=1, barrier=(23.4608,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.02039,'amu*angstrom^2'), symmetry=1, barrier=(23.4607,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.02,'amu*angstrom^2'), symmetry=1, barrier=(23.4517,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.18401,0.0471843,-7.66589e-06,-4.19226e-08,2.50632e-11,207.304,24.1366], Tmin=(100,'K'), Tmax=(903.102,'K')), NASAPolynomial(coeffs=[20.7652,0.000561563,3.15789e-06,-7.38443e-10,4.99131e-14,-4964.98,-77.3908], Tmin=(903.102,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(0.765339,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO)"""),
)

species(
    label = 'C[CH]OC#CO(16716)',
    structure = SMILES('C[CH]OC#CO'),
    E0 = (62.8099,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2100,2250,500,550,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.00497,'amu*angstrom^2'), symmetry=1, barrier=(23.1062,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.00559,'amu*angstrom^2'), symmetry=1, barrier=(23.1205,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.00449,'amu*angstrom^2'), symmetry=1, barrier=(23.0953,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.00547,'amu*angstrom^2'), symmetry=1, barrier=(23.1177,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.343231,0.0656447,-7.00896e-05,3.49308e-08,-6.50467e-12,7698.58,22.0575], Tmin=(100,'K'), Tmax=(1476.47,'K')), NASAPolynomial(coeffs=[20.0524,0.00465315,-4.08885e-07,-1.64706e-11,2.70762e-15,2706.56,-77.9037], Tmin=(1476.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(62.8099,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(241.12,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CtH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtOs) + radical(CCsJOCs)"""),
)

species(
    label = '[CH]=[C]O(172)',
    structure = SMILES('[CH]=[C]O'),
    E0 = (348.31,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3120,650,792.5,1650,1058.91,1059.8],'cm^-1')),
        HinderedRotor(inertia=(0.315045,'amu*angstrom^2'), symmetry=1, barrier=(7.24351,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.22339,0.0198737,-3.18466e-05,3.10436e-08,-1.17427e-11,41917.3,13.7606], Tmin=(100,'K'), Tmax=(829.31,'K')), NASAPolynomial(coeffs=[3.78101,0.0111997,-5.33323e-06,1.02849e-09,-7.13893e-14,42030.6,12.4155], Tmin=(829.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(348.31,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(Cds_P) + radical(C=CJO)"""),
)

species(
    label = 'C[CH]OC=C[O](2538)',
    structure = SMILES('C[CH]OC=C[O]'),
    E0 = (-58.9096,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.08807,'amu*angstrom^2'), symmetry=1, barrier=(25.0168,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.0912,'amu*angstrom^2'), symmetry=1, barrier=(25.0888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.09168,'amu*angstrom^2'), symmetry=1, barrier=(25.0999,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.555272,0.0558089,-4.93052e-06,-5.81091e-08,3.35106e-11,-6942.47,21.7927], Tmin=(100,'K'), Tmax=(909.121,'K')), NASAPolynomial(coeffs=[26.2914,-0.00399611,5.58725e-06,-1.17534e-09,7.70395e-14,-13829.9,-112.061], Tmin=(909.121,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.9096,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(C=COJ)"""),
)

species(
    label = '[CH2]COC=[C]O(2539)',
    structure = SMILES('[CH2]COC=[C]O'),
    E0 = (57.0337,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,1685,370,3615,1277.5,1000,3000,3100,440,815,1455,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.919791,'amu*angstrom^2'), symmetry=1, barrier=(21.1478,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.920842,'amu*angstrom^2'), symmetry=1, barrier=(21.172,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.920306,'amu*angstrom^2'), symmetry=1, barrier=(21.1596,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.92058,'amu*angstrom^2'), symmetry=1, barrier=(21.166,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.813523,0.0763376,-8.29826e-05,4.11016e-08,-7.334e-12,7058.4,29.6047], Tmin=(100,'K'), Tmax=(1669.21,'K')), NASAPolynomial(coeffs=[22.1352,0.000691368,3.55499e-06,-8.73252e-10,6.28143e-14,2274.43,-84.2487], Tmin=(1669.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(57.0337,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CJCO) + radical(C=CJO)"""),
)

species(
    label = 'C[CH]O[C]=CO(16717)',
    structure = SMILES('C[CH]O[C]=CO'),
    E0 = (39.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,1685,370,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.930688,'amu*angstrom^2'), symmetry=1, barrier=(21.3983,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.930196,'amu*angstrom^2'), symmetry=1, barrier=(21.387,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.930788,'amu*angstrom^2'), symmetry=1, barrier=(21.4007,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.928791,'amu*angstrom^2'), symmetry=1, barrier=(21.3547,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.03625,0.0807051,-9.09629e-05,4.60483e-08,-8.36492e-12,4942.64,29.2389], Tmin=(100,'K'), Tmax=(1639.69,'K')), NASAPolynomial(coeffs=[23.7349,-0.00183873,4.77975e-06,-1.10437e-09,7.84796e-14,-207.879,-93.4518], Tmin=(1639.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(39.372,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(CCsJOC(O))"""),
)

species(
    label = 'CCO[C]=[C]O(16718)',
    structure = SMILES('CCO[C]=[C]O'),
    E0 = (85.1888,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1670,1700,300,440,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,233.528,233.626,233.713],'cm^-1')),
        HinderedRotor(inertia=(0.435538,'amu*angstrom^2'), symmetry=1, barrier=(16.8457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.437581,'amu*angstrom^2'), symmetry=1, barrier=(16.8401,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.438221,'amu*angstrom^2'), symmetry=1, barrier=(16.8406,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.434082,'amu*angstrom^2'), symmetry=1, barrier=(16.8373,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0880457,0.0667029,-6.90197e-05,3.39914e-08,-6.18333e-12,10403.3,28.8522], Tmin=(100,'K'), Tmax=(1581.39,'K')), NASAPolynomial(coeffs=[19.1005,0.00609581,3.4049e-07,-2.53866e-10,2.17072e-14,5955.14,-66.6372], Tmin=(1581.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(85.1888,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(C=CJO)"""),
)

species(
    label = '[CH2][CH]OC=CO(2543)',
    structure = SMILES('[CH2][CH]OC=CO'),
    E0 = (11.2169,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.06515,'amu*angstrom^2'), symmetry=1, barrier=(24.49,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.06349,'amu*angstrom^2'), symmetry=1, barrier=(24.4517,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.0617,'amu*angstrom^2'), symmetry=1, barrier=(24.4105,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.06543,'amu*angstrom^2'), symmetry=1, barrier=(24.4964,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.94361,0.0903976,-0.000105085,5.33168e-08,-9.56607e-12,1598.02,30.7061], Tmin=(100,'K'), Tmax=(1691.23,'K')), NASAPolynomial(coeffs=[26.4748,-0.00685194,7.80764e-06,-1.68569e-09,1.16774e-13,-3718.91,-108.63], Tmin=(1691.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(11.2169,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(CJCO)"""),
)

species(
    label = 'CCOC=[C][O](2542)',
    structure = SMILES('CCOC=[C][O]'),
    E0 = (-13.0928,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,212.437,213.569,213.595,214.068],'cm^-1')),
        HinderedRotor(inertia=(0.662407,'amu*angstrom^2'), symmetry=1, barrier=(21.0553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.665683,'amu*angstrom^2'), symmetry=1, barrier=(21.0378,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.642865,'amu*angstrom^2'), symmetry=1, barrier=(21.0473,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.13397,0.0481723,-5.06447e-06,-4.15563e-08,2.34043e-11,-1457.74,23.3695], Tmin=(100,'K'), Tmax=(924.405,'K')), NASAPolynomial(coeffs=[19.6252,0.00664905,-1.42698e-07,-6.303e-11,1.06196e-15,-6520.95,-73.2815], Tmin=(924.405,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-13.0928,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO)"""),
)

species(
    label = 'C[CH][O](176)',
    structure = SMILES('C[CH][O]'),
    E0 = (157.6,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1642.51],'cm^-1')),
        HinderedRotor(inertia=(0.123965,'amu*angstrom^2'), symmetry=1, barrier=(2.85019,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65562,0.0114444,2.34936e-06,-4.83164e-09,1.17966e-12,18963.9,10.3625], Tmin=(100,'K'), Tmax=(1718.65,'K')), NASAPolynomial(coeffs=[6.06294,0.0136322,-6.35953e-06,1.18407e-09,-7.90642e-14,16985.9,-5.90233], Tmin=(1718.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(157.6,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CCsJOH) + radical(CCOJ)"""),
)

species(
    label = 'C=COC=CO(2546)',
    structure = SMILES('C=COC=CO'),
    E0 = (-238.979,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.965918,0.0455189,1.89272e-05,-8.04074e-08,4.12037e-11,-28613.3,21.791], Tmin=(100,'K'), Tmax=(904.215,'K')), NASAPolynomial(coeffs=[24.9393,-0.0036223,6.03846e-06,-1.29815e-09,8.63024e-14,-35275.3,-104.318], Tmin=(904.215,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-238.979,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CCOC=C=O(2547)',
    structure = SMILES('CCOC=C=O'),
    E0 = (-212.824,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.17604,0.0505567,-1.98647e-05,-2.05217e-08,1.44712e-11,-25484.5,19.4833], Tmin=(100,'K'), Tmax=(935.199,'K')), NASAPolynomial(coeffs=[17.3591,0.0105028,-2.39687e-06,3.71133e-10,-2.77616e-14,-29786.7,-64.3245], Tmin=(935.199,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-212.824,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)OsH)"""),
)

species(
    label = 'CC1OC=C1O(16712)',
    structure = SMILES('CC1OC=C1O'),
    E0 = (-252.055,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.31343,0.0275554,8.27949e-05,-1.53739e-07,6.85187e-11,-30189.1,17.4787], Tmin=(100,'K'), Tmax=(914.795,'K')), NASAPolynomial(coeffs=[28.7518,-0.0100624,9.4334e-06,-1.86159e-09,1.17461e-13,-38655.3,-131.287], Tmin=(914.795,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-252.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclobutene)"""),
)

species(
    label = 'CHCH3(T)(95)',
    structure = SMILES('[CH]C'),
    E0 = (343.893,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,592.414,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00438699,'amu*angstrom^2'), symmetry=1, barrier=(26.7685,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.82363,-0.000909515,3.2138e-05,-3.7348e-08,1.3309e-11,41371.4,7.10948], Tmin=(100,'K'), Tmax=(960.812,'K')), NASAPolynomial(coeffs=[4.30487,0.00943069,-3.27559e-06,5.95121e-10,-4.27307e-14,40709.1,1.84202], Tmin=(960.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.893,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CHCH3(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[O]C=[C]O(7867)',
    structure = SMILES('[O]C=[C]O'),
    E0 = (79.4349,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3615,1277.5,1000,3010,987.5,1337.5,450,1655,472.648],'cm^-1')),
        HinderedRotor(inertia=(0.000754551,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.49143,0.00601759,2.14158e-05,-2.72001e-08,9.0609e-12,9576.42,16.4916], Tmin=(100,'K'), Tmax=(1104.62,'K')), NASAPolynomial(coeffs=[6.08617,0.0113044,-5.70157e-06,1.19907e-09,-8.97995e-14,8107.39,-0.339445], Tmin=(1104.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(79.4349,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=CJO) + radical(C=COJ)"""),
)

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 = (39.372,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (223.602,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (219.018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (289.712,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (205.431,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (202.151,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (215.398,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (273.429,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (238.846,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (72.4122,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (66.2542,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (505.91,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (47.74,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (47.74,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (47.2797,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (423.327,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C[CH]OC=[C]O(16340)'],
    products = ['HCCOH(50)', 'CH3CHO(37)'],
    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)', 'C[CH]OC=C=O(3176)'],
    products = ['C[CH]OC=[C]O(16340)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_Cdd;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C=COC=[C]O(16335)'],
    products = ['C[CH]OC=[C]O(16340)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(6.67e+12,'cm^3/(mol*s)'), n=0.1, Ea=(6.4601,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2816 used for Cds-HH_Cds-OsH;HJ
Exact match found for rate rule [Cds-HH_Cds-OsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C[CH]OC#CO(16716)'],
    products = ['C[CH]OC=[C]O(16340)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(4278.27,'m^3/(mol*s)'), n=1.383, Ea=(15.1097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_Ct;HJ] for rate rule [Ct-O_Ct;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH]=[C]O(172)', 'CH3CHO(37)'],
    products = ['C[CH]OC=[C]O(16340)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C[CH]OC=[C]O(16340)'],
    products = ['C[CH]OC=C[O](2538)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(4.96519e+09,'s^-1'), n=1.05826, Ea=(162.779,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;XH_out] for rate rule [R2H_S;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]COC=[C]O(2539)'],
    products = ['C[CH]OC=[C]O(16340)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(3.7e+13,'s^-1','+|-',2), n=-0.1, Ea=(158.364,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1800,'K'), comment="""From training reaction 347 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C[CH]O[C]=CO(16717)'],
    products = ['C[CH]OC=[C]O(16340)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.231e+11,'s^-1'), n=0.765, Ea=(234.057,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CCO[C]=[C]O(16718)'],
    products = ['C[CH]OC=[C]O(16340)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.4016e+09,'s^-1'), n=1.0875, Ea=(153.657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;Cd_rad_out;Cs_H_out_H/NonDeC] + [R3H_SS_O;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R3H_SS_O;Cd_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C[CH]OC=[C]O(16340)'],
    products = ['[CH2][CH]OC=CO(2543)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(408000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;Cd_rad_out_single;Cs_H_out_2H] for rate rule [R5HJ_3;Cd_rad_out_singleNd;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C[CH]OC=[C]O(16340)'],
    products = ['CCOC=[C][O](2542)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(0.0378492,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_H/NonDeC;XH_out] for rate rule [R5HJ_3;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C[CH][O](176)', '[CH]=[C]O(172)'],
    products = ['C[CH]OC=[C]O(16340)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['C[CH]OC=[C]O(16340)'],
    products = ['C=COC=CO(2546)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(9.63e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C[CH]OC=[C]O(16340)'],
    products = ['CCOC=C=O(2547)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C[CH]OC=[C]O(16340)'],
    products = ['CC1OC=C1O(16712)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_1H;Ypri_rad_out] + [R4;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_H/NonDeC;CdsinglepriND_rad_out]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction16',
    reactants = ['CHCH3(T)(95)', '[O]C=[C]O(7867)'],
    products = ['C[CH]OC=[C]O(16340)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Birad] for rate rule [O_rad/OneDe;Birad]
Euclidian distance = 1.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

network(
    label = '3054',
    isomers = [
        'C[CH]OC=[C]O(16340)',
    ],
    reactants = [
        ('HCCOH(50)', 'CH3CHO(37)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3054',
    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,
)

