species(
    label = 'O=C[CH]OC[CH]O(1250)',
    structure = SMILES('[O]C=COC[CH]O'),
    E0 = (-232.367,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,3025,407.5,1350,352.5,200,800,1066.67,1333.33,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.11526,0.0870666,-9.67554e-05,4.92026e-08,-9.13002e-12,-27741.2,30.5761], Tmin=(100,'K'), Tmax=(1559.6,'K')), NASAPolynomial(coeffs=[25.3141,0.00138865,2.85746e-06,-7.34093e-10,5.38834e-14,-33808.9,-101.7], Tmin=(1559.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-232.367,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(CCsJOH)"""),
)

species(
    label = 'CH2CHOH(42)',
    structure = SMILES('C=CO'),
    E0 = (-138.725,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1277.5,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(1.72808,'amu*angstrom^2'), symmetry=1, barrier=(39.7321,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.11,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.28758,0.0197013,1.96383e-06,-1.9439e-08,1.02617e-11,-16537.3,14.1333], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[7.49818,0.0103957,-3.66891e-06,5.85206e-10,-3.47374e-14,-18164.3,-13.8388], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-138.725,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH2CHOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'OCHCHO(48)',
    structure = SMILES('O=CC=O'),
    E0 = (-225.3,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,180,857.339,857.946,861.419,1717.87],'cm^-1')),
        HinderedRotor(inertia=(0.00964493,'amu*angstrom^2'), symmetry=1, barrier=(5.0669,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3660.03,'J/mol'), sigma=(4.01,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.68412,0.000478013,4.26391e-05,-5.79018e-08,2.31669e-11,-27198.5,4.51187], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[8.72507,0.00633097,-2.35575e-06,3.89783e-10,-2.37487e-14,-29102.4,-20.3904], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-225.3,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""OCHCHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[O][CH]C1OCC1O(7021)',
    structure = SMILES('[O][CH]C1OCC1O'),
    E0 = (-59.0375,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.09519,0.0615935,-6.50927e-05,4.03034e-08,-9.95167e-12,-6994.03,24.5712], Tmin=(100,'K'), Tmax=(1095.11,'K')), NASAPolynomial(coeffs=[9.96355,0.0243085,-7.32135e-06,1.05466e-09,-6.03853e-14,-8643.03,-17.6798], Tmin=(1095.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-59.0375,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(Oxetane) + radical(CCsJOH) + radical(CCOJ)"""),
)

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 = '[O]C=COCC=O(7022)',
    structure = SMILES('[O]C=COCC=O'),
    E0 = (-319.426,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,2782.5,750,1395,475,1775,1000,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.16804,'amu*angstrom^2'), symmetry=1, barrier=(26.8556,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17629,'amu*angstrom^2'), symmetry=1, barrier=(27.0452,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17089,'amu*angstrom^2'), symmetry=1, barrier=(26.9211,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (101.081,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.726814,0.0503134,1.13382e-05,-7.23836e-08,3.74127e-11,-38280.1,23.9115], Tmin=(100,'K'), Tmax=(922.241,'K')), NASAPolynomial(coeffs=[25.6749,-0.00153349,3.99853e-06,-8.13685e-10,4.88165e-14,-45278.5,-107.423], Tmin=(922.241,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-319.426,'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-(Cds-O2d)OsHH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(C=COJ)"""),
)

species(
    label = '[O]C=COC=CO(7023)',
    structure = SMILES('[O]C=COC=CO'),
    E0 = (-306.309,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.25997,'amu*angstrom^2'), symmetry=1, barrier=(28.9691,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.2605,'amu*angstrom^2'), symmetry=1, barrier=(28.9813,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.26143,'amu*angstrom^2'), symmetry=1, barrier=(29.0027,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (101.081,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.334261,0.0543604,1.77649e-05,-9.54901e-08,5.06226e-11,-36683.7,25.3288], Tmin=(100,'K'), Tmax=(898.954,'K')), NASAPolynomial(coeffs=[31.5003,-0.0129836,1.11088e-05,-2.28327e-09,1.53492e-13,-45169.3,-137.741], Tmin=(898.954,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-306.309,'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(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ)"""),
)

species(
    label = 'O=C=COC[CH]O(7024)',
    structure = SMILES('O=C=COC[CH]O'),
    E0 = (-192.353,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2120,512.5,787.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,3025,407.5,1350,352.5,254.511,254.546,254.603,254.741],'cm^-1')),
        HinderedRotor(inertia=(0.373595,'amu*angstrom^2'), symmetry=1, barrier=(17.1531,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.373531,'amu*angstrom^2'), symmetry=1, barrier=(17.1532,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.372931,'amu*angstrom^2'), symmetry=1, barrier=(17.1534,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.37383,'amu*angstrom^2'), symmetry=1, barrier=(17.1534,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (101.081,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.223506,0.0785413,-9.47133e-05,5.29242e-08,-1.05368e-11,-22994.6,25.1549], Tmin=(100,'K'), Tmax=(928.46,'K')), NASAPolynomial(coeffs=[18.8136,0.0100617,-2.83668e-06,4.22129e-10,-2.65408e-14,-26947.1,-65.8466], Tmin=(928.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-192.353,'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-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-(Cdd-O2d)OsH) + radical(CCsJOH)"""),
)

species(
    label = '[O]C=C[O](2537)',
    structure = SMILES('[O]C=C[O]'),
    E0 = (-18.8461,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,714.947,715.113],'cm^-1')),
    ],
    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=[3.7018,-0.0027881,5.18222e-05,-5.96735e-08,2.03775e-11,-2247.83,13.3237], Tmin=(100,'K'), Tmax=(1035.3,'K')), NASAPolynomial(coeffs=[6.65087,0.0113883,-5.76543e-06,1.26602e-09,-9.87778e-14,-4228.83,-7.62441], Tmin=(1035.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-18.8461,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=COJ) + radical(C=COJ)"""),
)

species(
    label = '[O]C=COCC[O](7025)',
    structure = SMILES('[O]C=COCC[O]'),
    E0 = (-186.959,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.526207,0.0638255,-3.732e-05,-9.97779e-09,1.19759e-11,-22349.4,25.9858], Tmin=(100,'K'), Tmax=(943.001,'K')), NASAPolynomial(coeffs=[20.2745,0.0110707,-2.73581e-06,4.47696e-10,-3.38292e-14,-27452.9,-75.4405], Tmin=(943.001,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-186.959,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCOJ) + radical(C=COJ)"""),
)

species(
    label = '[O]C=CO[CH]CO(7026)',
    structure = SMILES('[O]C=CO[CH]CO'),
    E0 = (-218.737,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,3025,407.5,1350,352.5,200,800,1066.67,1333.33,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.45758,0.0905475,-0.000102081,5.18232e-08,-9.51954e-12,-26086.1,31.7333], Tmin=(100,'K'), Tmax=(1594.46,'K')), NASAPolynomial(coeffs=[26.7263,-0.00136061,4.32975e-06,-1.00904e-09,7.18944e-14,-32378.5,-108.935], Tmin=(1594.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-218.737,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(CCsJOC(O))"""),
)

species(
    label = 'O[C]=COC[CH]O(7027)',
    structure = SMILES('O[C]=COC[CH]O'),
    E0 = (-134.085,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,1685,370,3580,3650,1210,1345,900,1100,3025,407.5,1350,352.5,200,800,1200,1600],'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 = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.871282,0.0907998,-0.000110705,6.2061e-08,-1.27923e-11,-15937.2,31.4012], Tmin=(100,'K'), Tmax=(1369.19,'K')), NASAPolynomial(coeffs=[24.8499,0.0014619,2.71925e-06,-7.37913e-10,5.67166e-14,-21650.1,-95.9119], Tmin=(1369.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-134.085,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(CCsJOH)"""),
)

species(
    label = 'O[CH]CO[C]=CO(7028)',
    structure = SMILES('O[CH]CO[C]=CO'),
    E0 = (-134.085,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,1685,370,3580,3650,1210,1345,900,1100,3025,407.5,1350,352.5,200,800,1200,1600],'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 = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.871282,0.0907998,-0.000110705,6.2061e-08,-1.27923e-11,-15937.2,31.4012], Tmin=(100,'K'), Tmax=(1369.19,'K')), NASAPolynomial(coeffs=[24.8499,0.0014619,2.71925e-06,-7.37913e-10,5.67166e-14,-21650.1,-95.9119], Tmin=(1369.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-134.085,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(CCsJOH)"""),
)

species(
    label = '[O]C=[C]OCCO(7029)',
    structure = SMILES('[O]C=[C]OCCO'),
    E0 = (-172.92,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1685,370,3615,1277.5,1000,3010,987.5,1337.5,450,1655,200,800,1066.67,1333.33,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.340975,0.0766231,-8.03581e-05,3.99908e-08,-7.41172e-12,-20625.1,31.3752], Tmin=(100,'K'), Tmax=(1515.64,'K')), NASAPolynomial(coeffs=[21.7736,0.00700353,-3.17268e-07,-1.15673e-10,1.19245e-14,-26035.8,-80.2462], Tmin=(1515.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-172.92,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(C=COJ)"""),
)

species(
    label = '[O][C]=COCCO(7030)',
    structure = SMILES('[O][C]=COCCO'),
    E0 = (-172.92,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1685,370,3615,1277.5,1000,3010,987.5,1337.5,450,1655,200,800,1066.67,1333.33,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.340975,0.0766231,-8.03581e-05,3.99908e-08,-7.41172e-12,-20625.1,31.3752], Tmin=(100,'K'), Tmax=(1515.64,'K')), NASAPolynomial(coeffs=[21.7736,0.00700353,-3.17268e-07,-1.15673e-10,1.19245e-14,-26035.8,-80.2462], Tmin=(1515.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-172.92,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO)"""),
)

species(
    label = 'O[CH][CH]OC=CO(7031)',
    structure = SMILES('O[CH][CH]OC=CO'),
    E0 = (-179.902,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,3580,3650,1210,1345,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1200,1600],'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 = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.93342,0.104164,-0.00013081,7.22084e-08,-1.4333e-11,-21400.8,30.8646], Tmin=(100,'K'), Tmax=(1470.71,'K')), NASAPolynomial(coeffs=[30.2742,-0.00751332,7.65118e-06,-1.6882e-09,1.20816e-13,-28270.2,-128.089], Tmin=(1470.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-179.902,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCsJOH) + radical(CCsJOC(O))"""),
)

species(
    label = '[O][CH]COC=CO(7032)',
    structure = SMILES('[O][CH]COC=CO'),
    E0 = (-148.124,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1066.67,1333.33,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.856701,0.0878022,-0.000100817,5.35948e-08,-1.05055e-11,-17624,29.0883], Tmin=(100,'K'), Tmax=(1440.78,'K')), NASAPolynomial(coeffs=[24.6956,0.00305275,1.79255e-06,-5.36305e-10,4.14784e-14,-23553.8,-98.5444], Tmin=(1440.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-148.124,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = '[CH2][CH]O(284)',
    structure = SMILES('[CH2][CH]O'),
    E0 = (143.484,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.217851,'amu*angstrom^2'), symmetry=1, barrier=(5.00882,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0197382,'amu*angstrom^2'), symmetry=1, barrier=(14.867,'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=[2.84769,0.0229973,-1.85068e-05,7.77211e-09,-1.30725e-12,17300.5,13.0245], Tmin=(100,'K'), Tmax=(1418.34,'K')), NASAPolynomial(coeffs=[7.97636,0.00853337,-3.21015e-06,5.82141e-10,-3.99268e-14,15845.7,-13.5107], Tmin=(1418.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(143.484,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CJCO) + radical(CCsJOH)"""),
)

species(
    label = 'CHCHO(47)',
    structure = SMILES('[CH]=C[O]'),
    E0 = (245.848,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.11,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.06864,0.0187233,-1.21319e-05,-3.33727e-10,2.32882e-12,29739.4,14.7866], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.96288,0.00799899,-4.30606e-06,1.11076e-09,-1.11415e-13,28725.6,-5.17392], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(245.848,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CHCHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[O]C[CH]O(1827)',
    structure = SMILES('[O]C[CH]O'),
    E0 = (-10.3955,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,3025,407.5,1350,352.5,180,2261.05],'cm^-1')),
        HinderedRotor(inertia=(0.223718,'amu*angstrom^2'), symmetry=1, barrier=(5.14371,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.223266,'amu*angstrom^2'), symmetry=1, barrier=(5.13333,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (60.052,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.47466,0.0416325,-7.70032e-05,7.78856e-08,-2.90461e-11,-1203.08,16.406], Tmin=(100,'K'), Tmax=(877.571,'K')), NASAPolynomial(coeffs=[2.30008,0.0226909,-1.08908e-05,2.03334e-09,-1.36524e-13,-412.426,21.5557], Tmin=(877.571,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-10.3955,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = 'O[CH]COC1[CH]O1(7033)',
    structure = SMILES('O[CH]COC1[CH]O1'),
    E0 = (-79.8475,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.243162,0.0807833,-0.000105317,7.09912e-08,-1.82516e-11,-9466.54,27.1189], Tmin=(100,'K'), Tmax=(1076.33,'K')), NASAPolynomial(coeffs=[14.7346,0.0176612,-4.43389e-06,5.0559e-10,-2.178e-14,-12049.2,-41.366], Tmin=(1076.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-79.8475,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) + radical(CCsJO) + radical(CCsJOH)"""),
)

species(
    label = '[O]C1[CH]OCC1O(6285)',
    structure = SMILES('[O]C1[CH]OCC1O'),
    E0 = (-132.686,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.37854,0.0447007,8.67282e-06,-5.76171e-08,3.12381e-11,-15851.6,20.2095], Tmin=(100,'K'), Tmax=(866.116,'K')), NASAPolynomial(coeffs=[16.9192,0.0111418,6.13157e-07,-4.73933e-10,4.05252e-14,-19976.9,-60.8054], Tmin=(866.116,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-132.686,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(Tetrahydrofuran) + radical(CCsJOCs) + radical(CC(C)OJ)"""),
)

species(
    label = 'OC=COC=CO(7034)',
    structure = SMILES('OC=COC=CO'),
    E0 = (-447.771,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.085028,0.0613977,1.42752e-05,-1.01883e-07,5.56075e-11,-53680.4,24.7319], Tmin=(100,'K'), Tmax=(892.063,'K')), NASAPolynomial(coeffs=[34.898,-0.0169141,1.38717e-05,-2.87082e-09,1.95799e-13,-63047.3,-157.564], Tmin=(892.063,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-447.771,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)"""),
)

species(
    label = 'O=C=COCCO(7035)',
    structure = SMILES('O=C=COCCO'),
    E0 = (-372.651,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0832671,0.0746057,-8.01781e-05,4.2052e-08,-8.39668e-12,-44668.7,26.11], Tmin=(100,'K'), Tmax=(1323.95,'K')), NASAPolynomial(coeffs=[19.6743,0.0107714,-2.5931e-06,3.34695e-10,-1.8881e-14,-49449.2,-72.3655], Tmin=(1323.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-372.651,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-(Cdd-O2d)OsH)"""),
)

species(
    label = 'O=CCOC=CO(7036)',
    structure = SMILES('O=CCOC=CO'),
    E0 = (-460.889,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.308498,0.0573493,7.79469e-06,-7.85944e-08,4.22557e-11,-55276.9,24.0037], Tmin=(100,'K'), Tmax=(910.813,'K')), NASAPolynomial(coeffs=[29.0296,-0.00539141,6.71986e-06,-1.39146e-09,9.03154e-14,-63138.3,-126.311], Tmin=(910.813,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-460.889,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-CdsOsH)"""),
)

species(
    label = 'OC1COC=CO1(5847)',
    structure = SMILES('OC1COC=CO1'),
    E0 = (-483.487,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.31527,0.0324593,6.92499e-05,-1.40959e-07,6.61673e-11,-58028,14.8997], Tmin=(100,'K'), Tmax=(881.273,'K')), NASAPolynomial(coeffs=[25.8673,-0.00594508,1.03064e-05,-2.33071e-09,1.64025e-13,-65191.5,-116.538], Tmin=(881.273,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-483.487,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(23dihydro14dioxin)"""),
)

species(
    label = '[O]C(C=O)C[CH]O(1249)',
    structure = SMILES('[O]C(C=O)C[CH]O'),
    E0 = (-132.782,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.14203,0.0649547,-7.16306e-05,4.32319e-08,-1.06435e-11,-15868.7,29.7489], Tmin=(100,'K'), Tmax=(979.145,'K')), NASAPolynomial(coeffs=[10.7887,0.0255463,-1.12593e-05,2.12731e-09,-1.48479e-13,-17757.8,-16.5874], Tmin=(979.145,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-132.782,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(CCsJOH)"""),
)

species(
    label = 'HCOH(T)(285)',
    structure = SMILES('[CH]O'),
    E0 = (205.906,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,403.876,3308.82],'cm^-1')),
        HinderedRotor(inertia=(0.0103144,'amu*angstrom^2'), symmetry=1, barrier=(22.7121,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.75938,0.0029613,8.90411e-06,-1.35016e-08,5.39816e-12,24775.6,6.76286], Tmin=(100,'K'), Tmax=(940.429,'K')), NASAPolynomial(coeffs=[5.09112,0.00321239,-9.31686e-07,1.59615e-10,-1.15729e-14,24263.5,-0.971], Tmin=(940.429,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(205.906,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(78.9875,'J/(mol*K)'), label="""HCOH(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]OC=C[O](2549)',
    structure = SMILES('[CH2]OC=C[O]'),
    E0 = (-23.2817,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.17869,'amu*angstrom^2'), symmetry=1, barrier=(27.1004,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17224,'amu*angstrom^2'), symmetry=1, barrier=(26.9521,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (72.0627,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.87374,0.0271007,3.67127e-05,-8.65645e-08,4.08996e-11,-2705.16,18.2416], Tmin=(100,'K'), Tmax=(908.37,'K')), NASAPolynomial(coeffs=[21.3383,-0.00659169,6.44909e-06,-1.31006e-09,8.52988e-14,-8387.52,-85.6062], Tmin=(908.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-23.2817,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COCJ) + radical(C=COJ)"""),
)

species(
    label = 'O(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'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-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH]=COC[CH]O(5793)',
    structure = SMILES('[CH]=COC[CH]O'),
    E0 = (82.0596,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,3615,1277.5,1000,3025,407.5,1350,352.5,196.948,196.949,196.949],'cm^-1')),
        HinderedRotor(inertia=(0.66988,'amu*angstrom^2'), symmetry=1, barrier=(18.4405,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.669896,'amu*angstrom^2'), symmetry=1, barrier=(18.4405,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.669932,'amu*angstrom^2'), symmetry=1, barrier=(18.4405,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.669908,'amu*angstrom^2'), symmetry=1, barrier=(18.4405,'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=[0.143045,0.0736456,-8.45105e-05,4.62843e-08,-9.52756e-12,10018,25.1812], Tmin=(100,'K'), Tmax=(1315.31,'K')), NASAPolynomial(coeffs=[19.8983,0.00689496,-7.77219e-07,-1.30697e-11,5.26808e-15,5398.33,-73.3464], Tmin=(1315.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(82.0596,'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-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(CCsJOH)"""),
)

species(
    label = 'O=[C]COC[CH]O(7037)',
    structure = SMILES('O=[C]COC[CH]O'),
    E0 = (-164.821,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1855,455,950,3615,1277.5,1000,3025,407.5,1350,352.5,200,800,1200,1600],'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 = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.669242,0.0792865,-0.00011799,9.85157e-08,-3.30206e-11,-19709.2,28.0824], Tmin=(100,'K'), Tmax=(806.271,'K')), NASAPolynomial(coeffs=[9.2433,0.030176,-1.43946e-05,2.74503e-09,-1.89536e-13,-20878.1,-10.1111], Tmin=(806.271,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-164.821,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(CCsJOH) + radical(CsCJ=O)"""),
)

species(
    label = '[O][CH]COCC=O(7038)',
    structure = SMILES('[O][CH]COCC=O'),
    E0 = (-93.7863,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,200,800,1066.67,1333.33,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.94316,0.0766676,-0.000122723,1.15094e-07,-4.23936e-11,-11179,27.2782], Tmin=(100,'K'), Tmax=(826.187,'K')), NASAPolynomial(coeffs=[4.85987,0.0386828,-1.92238e-05,3.71029e-09,-2.5697e-13,-11176.9,13.059], Tmin=(826.187,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-93.7863,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = 'OC1CO[CH][CH]O1(5850)',
    structure = SMILES('OC1CO[CH][CH]O1'),
    E0 = (-178.303,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.36082,0.0739595,-8.04641e-05,4.52162e-08,-9.12141e-12,-21268.9,24.3703], Tmin=(100,'K'), Tmax=(1537.58,'K')), NASAPolynomial(coeffs=[13.4163,0.0135826,2.37355e-06,-1.07907e-09,9.33574e-14,-22605.2,-38.5917], Tmin=(1537.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-178.303,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(1,4-Dioxane) + radical(CCsJOCs) + radical(CCsJOCs)"""),
)

species(
    label = 'O=CCOCC=O(7039)',
    structure = SMILES('O=CCOCC=O'),
    E0 = (-406.551,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.45439,0.0538398,-4.00534e-05,1.4876e-08,-2.25842e-12,-48803.8,23.8485], Tmin=(100,'K'), Tmax=(1512.64,'K')), NASAPolynomial(coeffs=[12.523,0.0245701,-1.10284e-05,2.08378e-09,-1.44215e-13,-52152.3,-34.1322], Tmin=(1512.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-406.551,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdCsH)"""),
)

species(
    label = 'O=CC1OCC1O(1254)',
    structure = SMILES('O=CC1OCC1O'),
    E0 = (-385.424,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.87012,0.0312493,4.0169e-05,-8.36525e-08,3.81952e-11,-46264.3,23.1721], Tmin=(100,'K'), Tmax=(892.552,'K')), NASAPolynomial(coeffs=[15.1425,0.0137922,-1.1165e-06,-6.53293e-11,7.71395e-15,-50307.5,-48.7276], Tmin=(892.552,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-385.424,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + ring(Oxetane)"""),
)

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 = (-232.367,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-59.0375,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-71.7476,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-87.747,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (51.933,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-116.715,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-103.081,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-101.585,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (28.6941,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (16.2603,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-95.9345,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-108.217,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-85.2892,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-71.7353,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (124.638,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (235.453,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-50.5739,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-132.686,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-197.849,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-223.999,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-207.393,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-224.835,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (81.4334,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (182.625,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (325.064,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-60.0594,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (-31.2465,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (-32.6104,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (-178.303,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (-193.142,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (-224.459,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['O=C[CH]OC[CH]O(1250)'],
    products = ['CH2CHOH(42)', 'OCHCHO(48)'],
    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 = ['O=C[CH]OC[CH]O(1250)'],
    products = ['[O][CH]C1OCC1O(7021)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(4.73e+06,'s^-1'), n=1.31, Ea=(173.329,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_csHNd]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 170.7 to 173.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[O]C=COCC=O(7022)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS3',
    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="""From training reaction 2818 used for Od_CO-CsH;HJ
Exact match found for rate rule [Od_CO-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[O]C=COC=CO(7023)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2.182e+10,'cm^3/(mol*s)'), n=0.859, Ea=(6.76971,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-OsH_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'O=C=COC[CH]O(7024)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.54607e+06,'m^3/(mol*s)'), n=0.466452, Ea=(32.4943,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 188 used for Ck_O;HJ
Exact match found for rate rule [Ck_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH2CHOH(42)', '[O]C=C[O](2537)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.0294435,'m^3/(mol*s)'), n=2.33062, Ea=(40.8568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;OJ_sec] for rate rule [Cds-HH_Cds-OsH;O_rad/OneDe]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['O=C[CH]OC[CH]O(1250)'],
    products = ['[O]C=COCC[O](7025)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(4500,'s^-1'), n=2.62, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 322 used for R2H_S;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[O]C=CO[CH]CO(7026)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(2.253e-19,'s^-1'), n=8.985, Ea=(117.152,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;C_rad_out_1H;Cs_H_out_H/NonDeO] + [R2H_S;C_rad_out_H/NonDeO;Cs_H_out_1H] for rate rule [R2H_S;C_rad_out_H/NonDeO;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['O[C]=COC[CH]O(7027)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS9',
    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 = 'reaction10',
    reactants = ['O[CH]CO[C]=CO(7028)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(4.96975e+09,'s^-1'), n=0.933333, Ea=(150.345,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleNd;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleNd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[O]C=[C]OCCO(7029)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(7.55736e+06,'s^-1'), n=1.5925, Ea=(76.9858,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS_OCs;Y_rad_out;Cs_H_out_H/NonDeO] + [R4H_RSS;Cd_rad_out;Cs_H_out_1H] for rate rule [R4H_SSS_OCs;Cd_rad_out_Cd;Cs_H_out_H/NonDeO]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[O][C]=COCCO(7030)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(42699.6,'s^-1'), n=2.04812, Ea=(64.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_H/NonDeO] for rate rule [R5H_DSSS;Cd_rad_out;Cs_H_out_H/NonDeO]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['O[CH][CH]OC=CO(7031)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.44454e+06,'s^-1'), n=1.6737, Ea=(94.6126,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSMS;Y_rad_out;XH_out] for rate rule [R5H_SSMS;Y_rad_out;O_H_out]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[O][CH]COC=CO(7032)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(970995,'s^-1'), n=0.905106, Ea=(76.3888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7Hall;O_rad_out;XH_out] for rate rule [R7HJ_1;O_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2][CH]O(284)', '[O]C=C[O](2537)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(3.27681e+06,'m^3/(mol*s)'), n=0.151, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;O_rad/OneDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['CHCHO(47)', '[O]C[CH]O(1827)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(3.87866e+07,'m^3/(mol*s)'), n=-0.180109, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDe;Y_rad] for rate rule [O_rad/NonDe;Cd_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction17',
    reactants = ['O=C[CH]OC[CH]O(1250)'],
    products = ['O[CH]COC1[CH]O1(7033)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(2.42595e+10,'s^-1'), n=0.7335, Ea=(181.793,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_pri;radadd_intra] for rate rule [R3_D;doublebond_intra_pri_HNd_O;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction18',
    reactants = ['O=C[CH]OC[CH]O(1250)'],
    products = ['[O]C1[CH]OCC1O(6285)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4.64e+06,'s^-1'), n=1.15, Ea=(99.6806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra_pri;radadd_intra_csHNd] for rate rule [R5_SS_D;doublebond_intra_pri;radadd_intra_csHO]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic
Ea raised from 95.5 to 99.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction19',
    reactants = ['O=C[CH]OC[CH]O(1250)'],
    products = ['OC=COC=CO(7034)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_NDe] for rate rule [R5radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction20',
    reactants = ['O=C[CH]OC[CH]O(1250)'],
    products = ['O=C=COCCO(7035)'],
    transitionState = 'TS20',
    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 [R5radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction21',
    reactants = ['O=C[CH]OC[CH]O(1250)'],
    products = ['O=CCOC=CO(7036)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction22',
    reactants = ['O=C[CH]OC[CH]O(1250)'],
    products = ['OC1COC=CO1(5847)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSSDS;C_rad_out_1H;Ypri_rad_out] for rate rule [R6_SSSDS;C_rad_out_H/NonDeO;Opri_rad]
Euclidian distance = 1.41421356237
family: Birad_recombination"""),
)

reaction(
    label = 'reaction23',
    reactants = ['O=C[CH]OC[CH]O(1250)'],
    products = ['[O]C(C=O)C[CH]O(1249)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_H;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction24',
    reactants = ['HCOH(T)(285)', '[CH2]OC=C[O](2549)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction25',
    reactants = ['O(4)', '[CH]=COC[CH]O(5793)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2][CH]O(284)', 'OCHCHO(48)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.2635,'m^3/(mol*s)'), n=2.48, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-DeH;YJ] for rate rule [Od_CO-DeH;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction27',
    reactants = ['O=[C]COC[CH]O(7037)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(0.00141351,'s^-1'), n=4.515, Ea=(133.574,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_H/NonDeO] for rate rule [R2H_S;CO_rad_out;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[O][CH]COCC=O(7038)'],
    products = ['O=C[CH]OC[CH]O(1250)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(60863,'s^-1'), n=1.86284, Ea=(61.1759,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R5HJ_1;O_rad_out;Cs_H_out_H/CO]
Euclidian distance = 1.73205080757
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction29',
    reactants = ['O=C[CH]OC[CH]O(1250)'],
    products = ['OC1CO[CH][CH]O1(5850)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(487000,'s^-1'), n=1.17, Ea=(54.0635,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_linear;multiplebond_intra;radadd_intra_csHNd] for rate rule [R6_linear;carbonyl_intra_H;radadd_intra_csHO]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic
Ea raised from 52.0 to 54.1 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction30',
    reactants = ['O=C[CH]OC[CH]O(1250)'],
    products = ['O=CCOCC=O(7039)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(1.85329e+09,'s^-1'), n=0.137, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad] for rate rule [R5radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction31',
    reactants = ['O=C[CH]OC[CH]O(1250)'],
    products = ['O=CC1OCC1O(1254)'],
    transitionState = 'TS31',
    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_H/OneDe;Cpri_rad_out_single] + [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_H/OneDe;Cpri_rad_out_H/NonDeO]
Euclidian distance = 2.82842712475
family: Birad_recombination"""),
)

network(
    label = '835',
    isomers = [
        'O=C[CH]OC[CH]O(1250)',
    ],
    reactants = [
        ('CH2CHOH(42)', 'OCHCHO(48)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '835',
    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,
)

