species(
    label = '[CH2]OC(C)([O])OO(5259)',
    structure = SMILES('[CH2]OC(C)([O])OO'),
    E0 = (-131.353,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,933.333,1066.67,1200,1333.33,1466.67,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.077,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.875856,0.0783732,-0.000126705,1.18177e-07,-4.30475e-11,-15695,27.7964], Tmin=(100,'K'), Tmax=(835.473,'K')), NASAPolynomial(coeffs=[5.13594,0.0381166,-1.87718e-05,3.59862e-09,-2.47911e-13,-15713.7,12.158], Tmin=(835.473,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-131.353,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CsJOCH3)"""),
)

species(
    label = 'CH3C(O)OOH(67)',
    structure = SMILES('CC(=O)OO'),
    E0 = (-367.861,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,367.717,367.721,367.767,1420.36],'cm^-1')),
        HinderedRotor(inertia=(0.00493127,'amu*angstrom^2'), symmetry=1, barrier=(7.05973,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00124622,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.712235,'amu*angstrom^2'), symmetry=1, barrier=(68.3461,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (76.0514,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3635.24,'J/mol'), sigma=(5.76225,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=567.82 K, Pc=43.11 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.43748,0.0339384,-2.25467e-05,5.77205e-09,1.28452e-13,-44070.1,19.8194], Tmin=(298,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.64132,0.0217231,-1.11238e-05,2.75682e-09,-2.67754e-13,-45140.9,-1.61172], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(298,'K'), Tmax=(3000,'K'), E0=(-367.861,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), label="""CH3C(O)OOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH2O(15)',
    structure = SMILES('C=O'),
    E0 = (-119.055,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'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=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14379.2,0.602798], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16953,0.00619321,-2.25056e-06,3.65976e-10,-2.20149e-14,-14548.7,6.04208], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-119.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH2O""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C[C]([O])OO(5646)',
    structure = SMILES('C[C]([O])OO'),
    E0 = (45.6545,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([360,370,350,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.204777,'amu*angstrom^2'), symmetry=1, barrier=(4.70822,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.203884,'amu*angstrom^2'), symmetry=1, barrier=(4.68769,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0414863,'amu*angstrom^2'), symmetry=1, barrier=(47.3212,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (76.0514,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.16949,0.0456319,-6.91049e-05,6.57388e-08,-2.5341e-11,5551.65,19.8558], Tmin=(100,'K'), Tmax=(783.975,'K')), NASAPolynomial(coeffs=[4.05265,0.0263061,-1.35357e-05,2.67394e-09,-1.88616e-13,5555,13.1335], Tmin=(783.975,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(45.6545,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(Cs_P)"""),
)

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

species(
    label = '[CH2]OC(=O)OO(5647)',
    structure = SMILES('[CH2]OC(=O)OO'),
    E0 = (-406.934,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,200,800,1000,1200,1400,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (91.0428,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49953,0.0372394,1.21304e-05,-5.6952e-08,2.79092e-11,-48836.6,21.5856], Tmin=(100,'K'), Tmax=(949.257,'K')), NASAPolynomial(coeffs=[20.9124,-0.000240881,1.31882e-06,-1.71485e-10,1.08111e-15,-54519.1,-81.5778], Tmin=(949.257,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-406.934,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(CsJOC(O))"""),
)

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 = '[CH2]OC(C)=O(2197)',
    structure = SMILES('[CH2]OC(C)=O'),
    E0 = (-224.235,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,258.262,258.354,258.412,1167.09,1490.53,1490.66],'cm^-1')),
        HinderedRotor(inertia=(0.00252745,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0201878,'amu*angstrom^2'), symmetry=1, barrier=(31.8313,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.671935,'amu*angstrom^2'), symmetry=1, barrier=(31.8326,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (73.0706,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.43136,0.0286133,-4.12105e-06,-1.02695e-08,4.49701e-12,-26907.9,17.3189], Tmin=(100,'K'), Tmax=(1147.83,'K')), NASAPolynomial(coeffs=[8.40375,0.0199829,-8.76279e-06,1.6729e-09,-1.17947e-13,-29081.5,-15.8137], Tmin=(1147.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-224.235,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(CsJOC(O)C)"""),
)

species(
    label = '[CH2]OC([CH2])(O)OO(5648)',
    structure = SMILES('[CH2]OC([CH2])(O)OO'),
    E0 = (-143.096,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.077,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.461623,0.0836377,-0.000126612,1.03952e-07,-3.38201e-11,-17088.6,30.4205], Tmin=(100,'K'), Tmax=(829.885,'K')), NASAPolynomial(coeffs=[10.6023,0.027744,-1.29034e-05,2.41945e-09,-1.64965e-13,-18530.1,-15.1559], Tmin=(829.885,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-143.096,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(282.692,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CsJOCH3) + radical(CJCOOH)"""),
)

species(
    label = '[CH2]OC(C)(O)O[O](5649)',
    structure = SMILES('[CH2]OC(C)(O)O[O]'),
    E0 = (-205.053,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.077,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.787468,0.077382,-0.000118413,1.0107e-07,-3.3869e-11,-24553,28.0137], Tmin=(100,'K'), Tmax=(858.787,'K')), NASAPolynomial(coeffs=[8.22052,0.0300716,-1.36151e-05,2.51114e-09,-1.69036e-13,-25361.8,-3.99063], Tmin=(858.787,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-205.053,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(ROOJ) + radical(CsJOCH3)"""),
)

species(
    label = '[CH2]C([O])(OC)OO(5650)',
    structure = SMILES('[CH2]C([O])(OC)OO'),
    E0 = (-105.261,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,933.333,1066.67,1200,1333.33,1466.67,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.077,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.892002,0.079898,-0.000135822,1.30743e-07,-4.82405e-11,-12559.2,28.9431], Tmin=(100,'K'), Tmax=(847.579,'K')), NASAPolynomial(coeffs=[3.90478,0.0400194,-1.98349e-05,3.79421e-09,-2.60261e-13,-12148.3,20.3437], Tmin=(847.579,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-105.261,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CJCOOH) + radical(CCOJ)"""),
)

species(
    label = 'COC(C)([O])O[O](5651)',
    structure = SMILES('COC(C)([O])O[O]'),
    E0 = (-167.219,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.077,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.2338,0.0734377,-0.000126827,1.26704e-07,-4.77359e-11,-20024.3,26.4801], Tmin=(100,'K'), Tmax=(859.606,'K')), NASAPolynomial(coeffs=[1.48119,0.0424218,-2.05912e-05,3.89671e-09,-2.65246e-13,-18963.5,31.742], Tmin=(859.606,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-167.219,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(ROOJ) + radical(CCOJ)"""),
)

species(
    label = '[CH2][O](167)',
    structure = SMILES('[CH2][O]'),
    E0 = (192.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000],'cm^-1')),
    ],
    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=[3.88409,-0.00363885,3.28543e-05,-4.13611e-08,1.59631e-11,23210.8,7.47983], Tmin=(100,'K'), Tmax=(933.06,'K')), NASAPolynomial(coeffs=[6.69335,0.000289989,8.61416e-07,-1.56351e-10,7.33778e-15,21991.3,-9.6043], Tmin=(933.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(H3COJ) + radical(CsJOH)"""),
)

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]OC([O])OO(5652)',
    structure = SMILES('[CH2]OC([O])OO'),
    E0 = (-93.184,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,180,1382.33,1382.77],'cm^-1')),
        HinderedRotor(inertia=(0.00484785,'amu*angstrom^2'), symmetry=1, barrier=(6.57272,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.2255,'amu*angstrom^2'), symmetry=1, barrier=(51.1687,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.285936,'amu*angstrom^2'), symmetry=1, barrier=(6.57424,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00484937,'amu*angstrom^2'), symmetry=1, barrier=(6.57414,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.0508,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.89315,0.0647977,-0.000141741,1.63454e-07,-6.72574e-11,-11149.5,22.6114], Tmin=(100,'K'), Tmax=(840.483,'K')), NASAPolynomial(coeffs=[-4.31488,0.0472417,-2.63486e-05,5.24865e-09,-3.66903e-13,-8442.34,61.3796], Tmin=(840.483,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-93.184,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3)"""),
)

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 = '[CH2]OC1(C)OO1(5653)',
    structure = SMILES('[CH2]OC1(C)OO1'),
    E0 = (-34.3522,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (89.07,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.8415,0.0389147,-6.95295e-06,-2.59032e-08,1.55073e-11,-4045.84,20.2603], Tmin=(100,'K'), Tmax=(896.568,'K')), NASAPolynomial(coeffs=[13.0518,0.0125929,-2.55372e-06,2.99831e-10,-1.77946e-14,-7008.23,-37.9093], Tmin=(896.568,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-34.3522,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cs-OsHHH) + ring(dioxirane) + radical(CsJOCH3)"""),
)

species(
    label = 'CC1([O])OCO1(5654)',
    structure = SMILES('CC1([O])OCO1'),
    E0 = (-233.922,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (89.07,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.24466,0.0198304,5.75714e-05,-9.4867e-08,3.92196e-11,-28054,18.7866], Tmin=(100,'K'), Tmax=(945.421,'K')), NASAPolynomial(coeffs=[15.8236,0.00991521,-2.11803e-06,4.06448e-10,-3.71553e-14,-32746,-57.1974], Tmin=(945.421,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-233.922,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cs-OsOsHH) + ring(Cyclobutane) + radical(CCOJ)"""),
)

species(
    label = 'CC1(OO)OCO1(5262)',
    structure = SMILES('CC1(OO)OCO1'),
    E0 = (-388.123,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.077,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.18283,0.0397946,3.76506e-05,-9.00844e-08,4.06204e-11,-46558.6,22.4986], Tmin=(100,'K'), Tmax=(942.584,'K')), NASAPolynomial(coeffs=[21.8364,0.00809648,-9.40813e-07,1.82552e-10,-2.29469e-14,-52937.6,-89.1057], Tmin=(942.584,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-388.123,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cs-OsOsHH) + ring(Cyclobutane)"""),
)

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])([O])OO(5655)',
    structure = SMILES('CC([O])([O])OO'),
    E0 = (-114.265,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,960,1120,1280,1440,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.0508,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.8576,0.0601017,-0.000115057,1.21819e-07,-4.7403e-11,-13678.2,22.3119], Tmin=(100,'K'), Tmax=(856.534,'K')), NASAPolynomial(coeffs=[-0.0287405,0.0370785,-1.89916e-05,3.65846e-09,-2.50932e-13,-12187.4,37.9366], Tmin=(856.534,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-114.265,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCOJ)"""),
)

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]O[C](C)OO(5656)',
    structure = SMILES('[CH2]O[C](C)OO'),
    E0 = (28.5661,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([360,370,350,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,300.528,300.589],'cm^-1')),
        HinderedRotor(inertia=(0.00826532,'amu*angstrom^2'), symmetry=1, barrier=(28.6447,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00826752,'amu*angstrom^2'), symmetry=1, barrier=(28.6444,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.177288,'amu*angstrom^2'), symmetry=1, barrier=(11.3621,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.446912,'amu*angstrom^2'), symmetry=1, barrier=(28.6416,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.177302,'amu*angstrom^2'), symmetry=1, barrier=(11.3633,'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=[1.45926,0.0604168,-6.70492e-05,4.17264e-08,-1.08966e-11,3523.36,23.6908], Tmin=(100,'K'), Tmax=(911.337,'K')), NASAPolynomial(coeffs=[8.84234,0.0280116,-1.3713e-05,2.71003e-09,-1.93683e-13,2177.65,-11.2429], Tmin=(911.337,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.5661,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(261.906,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CsJOCH3) + radical(Cs_P)"""),
)

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 = (-131.353,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-45.3672,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-131.353,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-126.833,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (7.32496,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-25.7116,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-22.4182,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-98.4416,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (238.558,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (326.678,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-2.7837,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-55.4971,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-123.069,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (267.298,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (271.571,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]OC(C)([O])OO(5259)'],
    products = ['CH3C(O)OOH(67)', 'CH2O(15)'],
    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 = ['CH2O(15)', 'C[C]([O])OO(5646)'],
    products = ['[CH2]OC(C)([O])OO(5259)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['CH3(17)', '[CH2]OC(=O)OO(5647)'],
    products = ['[CH2]OC(C)([O])OO(5259)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.16e+10,'cm^3/(mol*s)'), n=0, Ea=(139.393,'kJ/mol'), T0=(1,'K'), Tmin=(413,'K'), Tmax=(563,'K'), comment="""Estimated using an average for rate rule [CO-NdNd_O;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from 134.9 to 139.4 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['HO2(10)', '[CH2]OC(C)=O(2197)'],
    products = ['[CH2]OC(C)([O])OO(5259)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using an average for rate rule [CO-NdNd_O;OJ-O2s]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH2]OC(C)([O])OO(5259)'],
    products = ['[CH2]OC([CH2])(O)OO(5648)'],
    transitionState = 'TS5',
    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 = 'reaction6',
    reactants = ['[CH2]OC(C)([O])OO(5259)'],
    products = ['[CH2]OC(C)(O)O[O](5649)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(94.0113,'s^-1'), n=2.81534, Ea=(105.641,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;Y_rad_out;O_H_out] + [R4H_SSS;O_rad_out;XH_out] for rate rule [R4H_SSS;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]C([O])(OC)OO(5650)'],
    products = ['[CH2]OC(C)([O])OO(5259)'],
    transitionState = 'TS7',
    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 = 'reaction8',
    reactants = ['[CH2]OC(C)([O])OO(5259)'],
    products = ['COC(C)([O])O[O](5651)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(4.06724e+06,'s^-1'), n=1.18977, Ea=(32.9114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;C_rad_out_2H;XH_out] for rate rule [R5H_SSSS;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2][O](167)', 'C[C]([O])OO(5646)'],
    products = ['[CH2]OC(C)([O])OO(5259)'],
    transitionState = 'TS9',
    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 = 'reaction10',
    reactants = ['CH2(S)(23)', '[CH2]OC([O])OO(5652)'],
    products = ['[CH2]OC(C)([O])OO(5259)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(71881.9,'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
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]OC(C)([O])OO(5259)'],
    products = ['OH(5)', '[CH2]OC1(C)OO1(5653)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2.8375e+15,'s^-1'), n=-0.6875, Ea=(128.569,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]OC(C)([O])OO(5259)'],
    products = ['OH(5)', 'CC1([O])OCO1(5654)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(4.47e+11,'s^-1','*|/',1.74), n=0, Ea=(75.8559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R3OO;C_pri_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]OC(C)([O])OO(5259)'],
    products = ['CC1(OO)OCO1(5262)'],
    transitionState = 'TS13',
    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 = 'reaction14',
    reactants = ['CH2(19)', 'CC([O])([O])OO(5655)'],
    products = ['[CH2]OC(C)([O])OO(5259)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2711.41,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['O(4)', '[CH2]O[C](C)OO(5656)'],
    products = ['[CH2]OC(C)([O])OO(5259)'],
    transitionState = 'TS15',
    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/NDMustO;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '1245',
    isomers = [
        '[CH2]OC(C)([O])OO(5259)',
    ],
    reactants = [
        ('CH3C(O)OOH(67)', 'CH2O(15)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1245',
    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,
)

