species(
    label = '[CH2]C(OO)C(C)[O](8867)',
    structure = SMILES('[CH2]C(OO)C(C)[O]'),
    E0 = (26.5835,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,348.502,348.55],'cm^-1')),
        HinderedRotor(inertia=(0.0253389,'amu*angstrom^2'), symmetry=1, barrier=(2.18394,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0253451,'amu*angstrom^2'), symmetry=1, barrier=(2.18397,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.208712,'amu*angstrom^2'), symmetry=1, barrier=(17.9863,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.782284,'amu*angstrom^2'), symmetry=1, barrier=(17.9863,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.64853,'amu*angstrom^2'), symmetry=1, barrier=(37.903,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.560695,0.0758165,-7.51189e-05,3.94422e-08,-8.42437e-12,3320.99,29.2346], Tmin=(100,'K'), Tmax=(1120.43,'K')), NASAPolynomial(coeffs=[13.5646,0.0293913,-1.29652e-05,2.45953e-09,-1.72361e-13,407.054,-34.98], Tmin=(1120.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(26.5835,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CJCOOH)"""),
)

species(
    label = 'CH2CHOOH(64)',
    structure = SMILES('C=COO'),
    E0 = (-53.0705,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.754187,'amu*angstrom^2'), symmetry=1, barrier=(17.3402,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.754176,'amu*angstrom^2'), symmetry=1, barrier=(17.34,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (60.052,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3284.22,'J/mol'), sigma=(4.037,'angstroms'), dipoleMoment=(1.3,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.79821,0.0274377,-2.03468e-05,7.62127e-09,-1.12671e-12,-6315.53,9.11829], Tmin=(298,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.82519,0.0274167,-2.04456e-05,7.77399e-09,-1.18661e-12,-6325.27,8.96641], Tmin=(1000,'K'), Tmax=(2000,'K'))], Tmin=(298,'K'), Tmax=(2000,'K'), E0=(-53.0705,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), label="""CH2CHOOH""", 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=C(OO)C(C)[O](11187)',
    structure = SMILES('C=C(OO)C(C)[O]'),
    E0 = (-49.0314,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.0114939,'amu*angstrom^2'), symmetry=1, barrier=(3.06825,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0552964,'amu*angstrom^2'), symmetry=1, barrier=(14.7644,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.642126,'amu*angstrom^2'), symmetry=1, barrier=(14.7637,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0553043,'amu*angstrom^2'), symmetry=1, barrier=(14.7638,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (103.097,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.869379,0.0643098,-5.53452e-05,2.41637e-08,-4.24095e-12,-5780.77,28.4931], Tmin=(100,'K'), Tmax=(1354.98,'K')), NASAPolynomial(coeffs=[14.7222,0.0234152,-1.00737e-05,1.88958e-09,-1.31262e-13,-9534.82,-42.5469], Tmin=(1354.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-49.0314,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C(OO)C(C)=O(11188)',
    structure = SMILES('[CH2]C(OO)C(C)=O'),
    E0 = (-142.608,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,1149.21],'cm^-1')),
        HinderedRotor(inertia=(0.184066,'amu*angstrom^2'), symmetry=1, barrier=(4.23203,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.952579,'amu*angstrom^2'), symmetry=1, barrier=(21.9017,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0235659,'amu*angstrom^2'), symmetry=1, barrier=(21.9532,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.183994,'amu*angstrom^2'), symmetry=1, barrier=(4.23039,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.953602,'amu*angstrom^2'), symmetry=1, barrier=(21.9252,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (103.097,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.768182,0.0639379,-5.3109e-05,2.20234e-08,-3.64263e-12,-17029.6,30.1626], Tmin=(100,'K'), Tmax=(1441.03,'K')), NASAPolynomial(coeffs=[15.9722,0.0217357,-9.18084e-06,1.70131e-09,-1.17097e-13,-21411.6,-48.7433], Tmin=(1441.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-142.608,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(CJCOOH)"""),
)

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 = '[CH2][CH]OO(104)',
    structure = SMILES('[CH2][CH]OO'),
    E0 = (224.812,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.00920734,'amu*angstrom^2'), symmetry=1, barrier=(3.53679,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00921023,'amu*angstrom^2'), symmetry=1, barrier=(3.53685,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.43223,'amu*angstrom^2'), symmetry=1, barrier=(32.9297,'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=[2.52392,0.0279389,-1.79903e-05,3.58397e-09,4.58838e-13,27095.5,18.6054], Tmin=(100,'K'), Tmax=(1150.47,'K')), NASAPolynomial(coeffs=[9.41961,0.0107482,-4.42273e-06,8.47943e-10,-6.05179e-14,25059.9,-17.5802], Tmin=(1150.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(224.812,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CCsJOOH) + radical(CJCOOH)"""),
)

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

species(
    label = '[CH2]C(C=O)OO(10685)',
    structure = SMILES('[CH2]C(C=O)OO'),
    E0 = (-75.9142,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435],'cm^-1')),
        HinderedRotor(inertia=(0.397979,'amu*angstrom^2'), symmetry=1, barrier=(9.15033,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0596908,'amu*angstrom^2'), symmetry=1, barrier=(12.43,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.540438,'amu*angstrom^2'), symmetry=1, barrier=(12.4257,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.14087,'amu*angstrom^2'), symmetry=1, barrier=(26.2309,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (89.07,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32586,0.0614449,-7.51408e-05,4.85113e-08,-1.2554e-11,-9036.28,22.9701], Tmin=(100,'K'), Tmax=(939.83,'K')), NASAPolynomial(coeffs=[11.0219,0.020178,-9.27828e-06,1.79241e-09,-1.26634e-13,-10858.8,-23.2063], Tmin=(939.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-75.9142,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CJCOOH)"""),
)

species(
    label = 'HO2(10)',
    structure = SMILES('[O]O'),
    E0 = (2.67648,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1112.81,1388.53,3298.45],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (33.0067,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(892.977,'J/mol'), sigma=(3.458,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.02956,-0.00263985,1.5223e-05,-1.71671e-08,6.26738e-12,322.677,4.84428], Tmin=(100,'K'), Tmax=(923.913,'K')), NASAPolynomial(coeffs=[4.15133,0.00191146,-4.11274e-07,6.34957e-11,-4.86385e-15,83.4208,3.09341], Tmin=(923.913,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.67648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""HO2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=CC(C)[O](1661)',
    structure = SMILES('C=CC(C)[O]'),
    E0 = (41.0323,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,460.653,460.79],'cm^-1')),
        HinderedRotor(inertia=(0.0881408,'amu*angstrom^2'), symmetry=1, barrier=(13.2715,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0881192,'amu*angstrom^2'), symmetry=1, barrier=(13.2726,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.0978,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.10805,0.0309456,1.3595e-05,-3.86994e-08,1.66088e-11,5012.63,19.9443], Tmin=(100,'K'), Tmax=(988.834,'K')), NASAPolynomial(coeffs=[11.3016,0.0192069,-7.20555e-06,1.35312e-09,-9.81465e-14,1950.16,-30.5978], Tmin=(988.834,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(41.0323,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ)"""),
)

species(
    label = 'C[C](OO)C(C)[O](10517)',
    structure = SMILES('C[C](OO)C(C)[O]'),
    E0 = (-0.47995,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,360,370,350,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,357.171,2417.44],'cm^-1')),
        HinderedRotor(inertia=(0.113685,'amu*angstrom^2'), symmetry=1, barrier=(10.2907,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.113671,'amu*angstrom^2'), symmetry=1, barrier=(10.2906,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.468641,'amu*angstrom^2'), symmetry=1, barrier=(42.4213,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.113653,'amu*angstrom^2'), symmetry=1, barrier=(10.2906,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.468595,'amu*angstrom^2'), symmetry=1, barrier=(42.4212,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.872928,0.0741123,-8.08433e-05,5.25265e-08,-1.45971e-11,50.2289,26.4271], Tmin=(100,'K'), Tmax=(854.352,'K')), NASAPolynomial(coeffs=[8.51766,0.0383189,-1.79976e-05,3.4848e-09,-2.45994e-13,-1255.98,-9.25058], Tmin=(854.352,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-0.47995,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(C2CsJOOH)"""),
)

species(
    label = '[CH2]C(OO)[C](C)O(11189)',
    structure = SMILES('[CH2]C(OO)[C](C)O'),
    E0 = (-27.1495,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.176886,0.0892635,-0.000120364,8.95872e-08,-2.69396e-11,-3132.41,30.2338], Tmin=(100,'K'), Tmax=(811.336,'K')), NASAPolynomial(coeffs=[11.7649,0.0321308,-1.47331e-05,2.78843e-09,-1.92999e-13,-5012.7,-23.2486], Tmin=(811.336,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-27.1495,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(C2CsJOH) + radical(CJCOOH)"""),
)

species(
    label = 'C[C]([O])C(C)OO(11190)',
    structure = SMILES('C[C]([O])C(C)OO'),
    E0 = (-10.7512,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.546027,0.0807967,-9.47258e-05,6.27803e-08,-1.72105e-11,-1172.89,26.728], Tmin=(100,'K'), Tmax=(878.036,'K')), NASAPolynomial(coeffs=[10.6463,0.0347841,-1.61207e-05,3.09843e-09,-2.17679e-13,-2946.59,-20.6863], Tmin=(878.036,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-10.7512,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(C2CsJOH) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2][C](OO)C(C)O(11191)',
    structure = SMILES('[CH2][C](OO)C(C)O'),
    E0 = (-16.8782,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.48144,0.0828784,-0.000107713,8.12348e-08,-2.52951e-11,-1908.34,30.0108], Tmin=(100,'K'), Tmax=(778.41,'K')), NASAPolynomial(coeffs=[9.68715,0.0355728,-1.65538e-05,3.16105e-09,-2.20143e-13,-3341.49,-12.0953], Tmin=(778.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-16.8782,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(C2CsJOOH) + radical(CJCOOH)"""),
)

species(
    label = '[CH2]C(O)C([CH2])OO(11192)',
    structure = SMILES('[CH2]C(O)C([CH2])OO'),
    E0 = (7.8118,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.242615,0.0849607,-0.00010035,6.27998e-08,-1.57545e-11,1072.94,31.2075], Tmin=(100,'K'), Tmax=(969.299,'K')), NASAPolynomial(coeffs=[14.0024,0.0281761,-1.24722e-05,2.35648e-09,-1.64398e-13,-1594.43,-34.7459], Tmin=(969.299,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(7.8118,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCO) + radical(CJCOOH)"""),
)

species(
    label = 'CC([O])C(C)O[O](11193)',
    structure = SMILES('CC([O])C(C)O[O]'),
    E0 = (-35.3744,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,492.5,1135,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,281.29,281.29],'cm^-1')),
        HinderedRotor(inertia=(0.00213057,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.194938,'amu*angstrom^2'), symmetry=1, barrier=(10.9455,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.19494,'amu*angstrom^2'), symmetry=1, barrier=(10.9455,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.19494,'amu*angstrom^2'), symmetry=1, barrier=(10.9455,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.925119,0.0690784,-6.51456e-05,3.42242e-08,-7.50332e-12,-4145.02,26.6916], Tmin=(100,'K'), Tmax=(1078.95,'K')), NASAPolynomial(coeffs=[10.8451,0.0323016,-1.40167e-05,2.63218e-09,-1.83191e-13,-6285.64,-21.9204], Tmin=(1078.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-35.3744,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C([O])C(C)OO(11194)',
    structure = SMILES('[CH2]C([O])C(C)OO'),
    E0 = (24.21,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,180,879.689],'cm^-1')),
        HinderedRotor(inertia=(0.204275,'amu*angstrom^2'), symmetry=1, barrier=(4.69669,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.691674,'amu*angstrom^2'), symmetry=1, barrier=(15.9029,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0289569,'amu*angstrom^2'), symmetry=1, barrier=(15.9025,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.691667,'amu*angstrom^2'), symmetry=1, barrier=(15.9028,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.82139,'amu*angstrom^2'), symmetry=1, barrier=(41.8773,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.507132,0.0778679,-8.01556e-05,4.39276e-08,-9.78925e-12,3036.76,28.0674], Tmin=(100,'K'), Tmax=(1076.76,'K')), NASAPolynomial(coeffs=[13.4274,0.0298711,-1.32925e-05,2.52988e-09,-1.77583e-13,254.357,-35.2209], Tmin=(1076.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(24.21,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCO) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C(O[O])C(C)O(11195)',
    structure = SMILES('[CH2]C(O[O])C(C)O'),
    E0 = (-51.7726,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.644125,0.0763603,-8.59792e-05,5.38973e-08,-1.38008e-11,-6108.12,29.8911], Tmin=(100,'K'), Tmax=(943.495,'K')), NASAPolynomial(coeffs=[11.4453,0.0305675,-1.31755e-05,2.45413e-09,-1.6964e-13,-8146.27,-21.5901], Tmin=(943.495,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-51.7726,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(ROOJ)"""),
)

species(
    label = 'C=C(OO)C(C)O(11196)',
    structure = SMILES('C=C(OO)C(C)O'),
    E0 = (-279.392,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.761425,0.0676821,-5.92067e-05,2.67432e-08,-4.88528e-12,-33483.7,29.071], Tmin=(100,'K'), Tmax=(1301.06,'K')), NASAPolynomial(coeffs=[14.349,0.0259082,-1.10453e-05,2.06515e-09,-1.43367e-13,-37019.3,-40.0571], Tmin=(1301.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-279.392,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH)"""),
)

species(
    label = 'CC(=O)C(C)OO(11197)',
    structure = SMILES('CC(=O)C(C)OO'),
    E0 = (-356.571,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.735276,0.0622901,-4.33236e-05,1.33377e-08,-1.22888e-12,-42760.1,28.2916], Tmin=(100,'K'), Tmax=(1268.34,'K')), NASAPolynomial(coeffs=[15.439,0.0252824,-1.06306e-05,1.97439e-09,-1.36407e-13,-47243.2,-49.1095], Tmin=(1268.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-356.571,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs)"""),
)

species(
    label = 'CH2(S)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C(C[O])OO(8767)',
    structure = SMILES('[CH2]C(C[O])OO'),
    E0 = (58.351,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,180,1967.74],'cm^-1')),
        HinderedRotor(inertia=(0.429015,'amu*angstrom^2'), symmetry=1, barrier=(9.8639,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.429017,'amu*angstrom^2'), symmetry=1, barrier=(9.86393,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0141824,'amu*angstrom^2'), symmetry=1, barrier=(38.95,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.69403,'amu*angstrom^2'), symmetry=1, barrier=(38.949,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (90.0779,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4078.51,'J/mol'), sigma=(6.75498,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=637.05 K, Pc=30.02 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.28018,0.0660454,-9.64257e-05,8.50248e-08,-3.04661e-11,7109.93,25.8007], Tmin=(100,'K'), Tmax=(799.254,'K')), NASAPolynomial(coeffs=[6.09449,0.0325283,-1.58379e-05,3.05459e-09,-2.12533e-13,6641.34,5.53605], Tmin=(799.254,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(58.351,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CJCOOH)"""),
)

species(
    label = 'OH(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, 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=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CC([O])C1CO1(11198)',
    structure = SMILES('CC([O])C1CO1'),
    E0 = (-69.3204,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (87.0972,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.64475,0.042818,9.92281e-07,-4.04122e-08,2.28055e-11,-8243.83,19.6298], Tmin=(100,'K'), Tmax=(857.418,'K')), NASAPolynomial(coeffs=[13.0316,0.0173553,-2.84957e-06,1.97579e-10,-4.97605e-15,-11213.2,-39.4823], Tmin=(857.418,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-69.3204,'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-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C1OOC1C(11199)',
    structure = SMILES('[CH2]C1OOC1C'),
    E0 = (125.405,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (87.0972,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.54388,0.046894,-2.50911e-05,2.98797e-09,1.17057e-12,15177.1,19.0041], Tmin=(100,'K'), Tmax=(1184.73,'K')), NASAPolynomial(coeffs=[11.0878,0.0248867,-1.01619e-05,1.86542e-09,-1.28408e-13,12198.7,-31.6835], Tmin=(1184.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(125.405,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(12dioxetane) + radical(CJCOOH)"""),
)

species(
    label = 'CC([O])C[CH]OO(1990)',
    structure = SMILES('CC([O])C[CH]OO'),
    E0 = (13.8464,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.743165,0.0765238,-8.37386e-05,5.28236e-08,-1.40297e-11,1778.42,27.0919], Tmin=(100,'K'), Tmax=(897.413,'K')), NASAPolynomial(coeffs=[9.69334,0.0366321,-1.70631e-05,3.29385e-09,-2.32244e-13,171.958,-15.1191], Tmin=(897.413,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(13.8464,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CCsJOOH)"""),
)

species(
    label = 'CC1OCC1OO(8870)',
    structure = SMILES('CC1OCC1OO'),
    E0 = (-233.708,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16117,0.0513858,-1.91409e-06,-4.00064e-08,2.18865e-11,-27996,21.9907], Tmin=(100,'K'), Tmax=(896.457,'K')), NASAPolynomial(coeffs=[14.2329,0.0234474,-6.01243e-06,8.54299e-10,-5.36877e-14,-31560.7,-46.4544], Tmin=(896.457,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-233.708,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane)"""),
)

species(
    label = 'CC([O])C([O])CO(11200)',
    structure = SMILES('CC([O])C([O])CO'),
    E0 = (-188.351,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.730865,0.0720353,-7.08202e-05,3.77958e-08,-8.25012e-12,-22535.7,28.3774], Tmin=(100,'K'), Tmax=(1096.21,'K')), NASAPolynomial(coeffs=[12.4107,0.0294159,-1.25016e-05,2.32879e-09,-1.61515e-13,-25096.4,-29.044], Tmin=(1096.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-188.351,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CC(C)OJ)"""),
)

species(
    label = 'CH2(19)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CC([O])[CH]OO(5123)',
    structure = SMILES('CC([O])[CH]OO'),
    E0 = (37.6266,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,313.251,2131.57],'cm^-1')),
        HinderedRotor(inertia=(0.200189,'amu*angstrom^2'), symmetry=1, barrier=(13.9966,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.654976,'amu*angstrom^2'), symmetry=1, barrier=(45.556,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.200911,'amu*angstrom^2'), symmetry=1, barrier=(13.9981,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.650935,'amu*angstrom^2'), symmetry=1, barrier=(45.5606,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (90.0779,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.3564,0.062166,-7.15099e-05,4.69959e-08,-1.28881e-11,4617.14,22.6427], Tmin=(100,'K'), Tmax=(874.207,'K')), NASAPolynomial(coeffs=[8.77871,0.0282049,-1.32387e-05,2.5589e-09,-1.80374e-13,3319.4,-12.1678], Tmin=(874.207,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(37.6266,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOOH) + radical(CC(C)OJ)"""),
)

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 = '[CH2]C([CH]C)OO(5718)',
    structure = SMILES('[CH2]C([CH]C)OO'),
    E0 = (169.108,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,362.373],'cm^-1')),
        HinderedRotor(inertia=(0.0641361,'amu*angstrom^2'), symmetry=1, barrier=(5.97648,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.223094,'amu*angstrom^2'), symmetry=1, barrier=(20.7887,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0641371,'amu*angstrom^2'), symmetry=1, barrier=(5.97648,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0641361,'amu*angstrom^2'), symmetry=1, barrier=(5.97647,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.106059,'amu*angstrom^2'), symmetry=1, barrier=(43.1324,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.21161,0.0635177,-5.96866e-05,3.10913e-08,-6.79568e-12,20437.6,27.0396], Tmin=(100,'K'), Tmax=(1076.77,'K')), NASAPolynomial(coeffs=[10.1006,0.0304969,-1.36869e-05,2.61127e-09,-1.83317e-13,18523.3,-16.502], Tmin=(1076.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(169.108,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(CCJCOOH)"""),
)

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 = (26.5835,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (174.05,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (140.626,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (113.247,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (102.133,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (92.3019,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (81.7832,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (158.868,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (192.254,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (144.523,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (101.864,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (165.261,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (104.832,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (107.053,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (85.3661,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (382.412,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (89.9836,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (89.9836,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (478.213,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (72.2268,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (157.266,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (185.21,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (34.8678,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (139.133,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (419.19,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (412.113,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(OO)C(C)[O](8867)'],
    products = ['CH2CHOOH(64)', '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=C(OO)C(C)[O](11187)'],
    products = ['[CH2]C(OO)C(C)[O](8867)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(170.641,'m^3/(mol*s)'), n=1.56204, Ea=(11.2897,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;HJ] for rate rule [Cds-OsCs_Cds;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C(OO)C(C)=O(11188)'],
    products = ['[CH2]C(OO)C(C)[O](8867)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(0.0366254,'m^3/(mol*s)'), n=1.743, Ea=(71.4418,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsCs_O;YJ] for rate rule [CO-CsCs_O;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['CH2CHOOH(64)', 'C[CH][O](176)'],
    products = ['[CH2]C(OO)C(C)[O](8867)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(0.30847,'m^3/(mol*s)'), n=2.06429, Ea=(8.71744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds_Cds;CJ] + [Cds-OsH_Cds;YJ] for rate rule [Cds-OsH_Cds;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH2][CH]OO(104)', 'CH3CHO(37)'],
    products = ['[CH2]C(OO)C(C)[O](8867)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.0201871,'m^3/(mol*s)'), n=2.2105, Ea=(56.0866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsH_O;YJ] for rate rule [CO-CsH_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH3(17)', '[CH2]C(C=O)OO(10685)'],
    products = ['[CH2]C(OO)C(C)[O](8867)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(2.61258,'m^3/(mol*s)'), n=1.485, Ea=(32.0285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ-HHH] for rate rule [CO-CsH_O;CsJ-HHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['HO2(10)', 'C=CC(C)[O](1661)'],
    products = ['[CH2]C(OO)C(C)[O](8867)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(10.6,'cm^3/(mol*s)'), n=3.29, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""From training reaction 2772 used for Cds-CsH_Cds-HH;OJ-O2s
Exact match found for rate rule [Cds-CsH_Cds-HH;OJ-O2s]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]C(OO)C(C)[O](8867)'],
    products = ['C[C](OO)C(C)[O](10517)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(309968,'s^-1'), n=2.08546, Ea=(132.285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_2H;Cs_H_out] for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_OOH/Cs]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C(OO)C(C)[O](8867)'],
    products = ['[CH2]C(OO)[C](C)O(11189)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(4.56178e+08,'s^-1'), n=1.25272, Ea=(165.67,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_Cs2] for rate rule [R2H_S;O_rad_out;Cs_H_out_Cs2]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]C(OO)C(C)[O](8867)'],
    products = ['C[C]([O])C(C)OO(11190)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(83345.1,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C(OO)C(C)[O](8867)'],
    products = ['[CH2][C](OO)C(C)O(11191)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(111914,'s^-1'), n=2.27675, Ea=(75.2806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;O_rad_out;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]C(OO)C(C)[O](8867)'],
    products = ['[CH2]C(O)C([CH2])OO(11192)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(62433.6,'s^-1'), n=2.54422, Ea=(138.678,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;Y_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;O_rad_out;Cs_H_out] for rate rule [R3H_SS_Cs;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['CC([O])C(C)O[O](11193)'],
    products = ['[CH2]C(OO)C(C)[O](8867)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.18e+08,'s^-1'), n=1.06, Ea=(140.206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 247 used for R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_2H
Exact match found for rate rule [R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]C([O])C(C)OO(11194)'],
    products = ['[CH2]C(OO)C(C)[O](8867)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(114000,'s^-1'), n=1.74, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 109 used for R4H_SSS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]C(OO)C(C)[O](8867)'],
    products = ['[CH2]C(O[O])C(C)O(11195)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.37227e+06,'s^-1'), n=1.56745, Ea=(58.7826,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;O_rad_out;XH_out] for rate rule [R5H_SSSS;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2][CH]OO(104)', 'C[CH][O](176)'],
    products = ['[CH2]C(OO)C(C)[O](8867)'],
    transitionState = 'TS16',
    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 = 'reaction17',
    reactants = ['[CH2]C(OO)C(C)[O](8867)'],
    products = ['C=C(OO)C(C)O(11196)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C(OO)C(C)[O](8867)'],
    products = ['CC(=O)C(C)OO(11197)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CH2(S)(23)', '[CH2]C(C[O])OO(8767)'],
    products = ['[CH2]C(OO)C(C)[O](8867)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]C(OO)C(C)[O](8867)'],
    products = ['OH(5)', 'CC([O])C1CO1(11198)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.98e+12,'s^-1','*|/',1.2), n=0, Ea=(45.6433,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1 used for R2OO_S;C_pri_rad_intra;OOH
Exact match found for rate rule [R2OO_S;C_pri_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]C(OO)C(C)[O](8867)'],
    products = ['OH(5)', '[CH2]C1OOC1C(11199)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(3.11355e+11,'s^-1'), n=0, Ea=(130.682,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3OO_SS;Y_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]C(OO)C(C)[O](8867)'],
    products = ['CC([O])C[CH]OO(1990)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(2.95289e+09,'s^-1'), n=1, Ea=(158.627,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CsJ-HH;C] + [cCs(-HR!H)CJ;CsJ;C] for rate rule [cCs(-HR!H)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]C(OO)C(C)[O](8867)'],
    products = ['CC1OCC1OO(8870)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_2H;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_2H;Opri_rad]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]C(OO)C(C)[O](8867)'],
    products = ['CC([O])C([O])CO(11200)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(3.39e+11,'s^-1'), n=0, Ea=(112.55,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1 used for R2OOH_S;C_rad_out_2H
Exact match found for rate rule [R2OOH_S;C_rad_out_2H]
Euclidian distance = 0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction25',
    reactants = ['CH2(19)', 'CC([O])[CH]OO(5123)'],
    products = ['[CH2]C(OO)C(C)[O](8867)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/CsO;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction26',
    reactants = ['O(4)', '[CH2]C([CH]C)OO(5718)'],
    products = ['[CH2]C(OO)C(C)[O](8867)'],
    transitionState = 'TS26',
    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 [C_rad/H/NonDeC;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '1814',
    isomers = [
        '[CH2]C(OO)C(C)[O](8867)',
    ],
    reactants = [
        ('CH2CHOOH(64)', 'CH3CHO(37)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1814',
    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,
)

