species(
    label = '[O]OC1COOC1(16955)',
    structure = SMILES('[O]OC1COOC1'),
    E0 = (-73.3811,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2850,2950,3050,3150,900,950,1000,1050,1100,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (105.069,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.60555,0.0434662,-3.2693e-06,-3.65713e-08,2.15133e-11,-8730.64,20.7379], Tmin=(100,'K'), Tmax=(862.913,'K')), NASAPolynomial(coeffs=[13.8415,0.0147481,-2.02329e-06,7.09582e-11,2.66609e-15,-11884.9,-42.5302], Tmin=(862.913,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-73.3811,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(278.535,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxolane) + radical(ROOJ)"""),
)

species(
    label = 'O2(2)',
    structure = SMILES('[O][O]'),
    E0 = (-8.62178,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1483.7],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (31.9988,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(887.157,'J/mol'), sigma=(3.467,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53764,-0.00122828,5.36759e-06,-4.93128e-09,1.45955e-12,-1037.99,4.6718], Tmin=(100,'K'), Tmax=(1087.71,'K')), NASAPolynomial(coeffs=[3.16427,0.00169454,-8.00335e-07,1.5903e-10,-1.14891e-14,-1048.45,6.08303], Tmin=(1087.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.62178,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""O2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH]1COOC1(9646)',
    structure = SMILES('[CH]1COOC1'),
    E0 = (75.9945,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (73.0706,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3479.45,'J/mol'), sigma=(5.99745,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=543.48 K, Pc=36.6 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.77776,0.0145131,5.13621e-05,-8.40706e-08,3.68833e-11,9195.86,14.9557], Tmin=(100,'K'), Tmax=(870.647,'K')), NASAPolynomial(coeffs=[11.0622,0.0102888,3.44175e-07,-3.67539e-10,3.11813e-14,6470.84,-31.2294], Tmin=(870.647,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(75.9945,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxolane) + radical(CCJCOOH)"""),
)

species(
    label = 'OO[C]1COOC1(28387)',
    structure = SMILES('OO[C]1COOC1'),
    E0 = (-38.4867,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (105.069,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.85847,0.0569427,-4.97348e-05,2.3546e-08,-4.33543e-12,-4505.4,22.9507], Tmin=(100,'K'), Tmax=(1507.54,'K')), NASAPolynomial(coeffs=[12.9403,0.0181391,-4.41233e-06,5.34819e-10,-2.71268e-14,-7381.51,-37.7537], Tmin=(1507.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-38.4867,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxolane) + radical(C2CsJOOH)"""),
)

species(
    label = 'OOC1[CH]OOC1(28388)',
    structure = SMILES('OOC1[CH]OOC1'),
    E0 = (-38.9451,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (105.069,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.328029,0.0608105,-5.39658e-05,2.48204e-08,-4.30363e-12,-4534.59,24.8695], Tmin=(100,'K'), Tmax=(1678.36,'K')), NASAPolynomial(coeffs=[14.4811,0.015181,-2.55102e-06,1.73629e-10,-3.18027e-15,-7609.47,-45.7467], Tmin=(1678.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-38.9451,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxolane) + radical(CCsJOOC)"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[O]O[C]1COOC1(28389)',
    structure = SMILES('[O]O[C]1COOC1'),
    E0 = (113.518,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.061,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.31303,0.0512383,-4.76709e-05,2.4937e-08,-5.08173e-12,13756.5,22.0692], Tmin=(100,'K'), Tmax=(1375.51,'K')), NASAPolynomial(coeffs=[10.668,0.0176633,-4.10993e-06,4.57322e-10,-2.05555e-14,11785.6,-23.8552], Tmin=(1375.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(113.518,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxolane) + radical(ROOJ) + radical(C2CsJOOH)"""),
)

species(
    label = '[O]OC1[CH]OOC1(28390)',
    structure = SMILES('[O]OC1[CH]OOC1'),
    E0 = (113.06,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.061,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.833566,0.0545941,-5.047e-05,2.47734e-08,-4.58373e-12,13724.9,23.7983], Tmin=(100,'K'), Tmax=(1579.87,'K')), NASAPolynomial(coeffs=[12.4799,0.0143837,-2.11089e-06,7.07254e-11,5.10198e-15,11383.2,-33.4794], Tmin=(1579.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(113.06,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxolane) + radical(CCsJOOC) + radical(ROOJ)"""),
)

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 = 'C1=COOC1(16321)',
    structure = SMILES('C1=COOC1'),
    E0 = (5.6511,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (72.0627,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.96813,0.0085929,5.63233e-05,-8.01167e-08,3.1342e-11,729.632,15.2074], Tmin=(100,'K'), Tmax=(955.014,'K')), NASAPolynomial(coeffs=[10.977,0.0107786,-3.22972e-06,6.31205e-10,-5.11908e-14,-2429.49,-31.5931], Tmin=(955.014,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.6511,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(207.862,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(12dioxolene)"""),
)

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 = '[O]C1COOC1(28391)',
    structure = SMILES('[O]C1COOC1'),
    E0 = (-66.5301,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    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=[2.17986,0.0261596,3.83075e-05,-7.88782e-08,3.66087e-11,-7922.96,16.9626], Tmin=(100,'K'), Tmax=(877.128,'K')), NASAPolynomial(coeffs=[14.1919,0.00975586,7.33746e-07,-4.40489e-10,3.55802e-14,-11506.4,-47.8285], Tmin=(877.128,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-66.5301,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(257.749,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxolane) + radical(CC(C)OJ)"""),
)

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 = (67.3727,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (87.5769,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (43.3529,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (325.31,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (324.852,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (50.4649,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (176.475,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['O2(2)', '[CH]1COOC1(9646)'],
    products = ['[O]OC1COOC1(16955)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(7.54e+12,'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 112 used for O2_birad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;O2_birad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[O]OC1COOC1(16955)'],
    products = ['OO[C]1COOC1(28387)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(4.97e+09,'s^-1'), n=1.01, Ea=(160.958,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 245 used for R3H_SS_O;O_rad_out;Cs_H_out_Cs2
Exact match found for rate rule [R3H_SS_O;O_rad_out;Cs_H_out_Cs2]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[O]OC1COOC1(16955)'],
    products = ['OOC1[CH]OOC1(28388)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(4.88e+07,'s^-1'), n=1.6, Ea=(116.734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 293 used for R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_OOH/H
Exact match found for rate rule [R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_OOH/H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[O]O[C]1COOC1(28389)'],
    products = ['[O]OC1COOC1(16955)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(6.68468e+06,'m^3/(mol*s)'), n=-0.0135, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/NonDe;Y_rad] for rate rule [C_rad/NonDeCO;H_rad]
Euclidian distance = 2.2360679775
family: R_Recombination
Ea raised from -0.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', '[O]OC1[CH]OOC1(28390)'],
    products = ['[O]OC1COOC1(16955)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(4.18e+12,'cm^3/(mol*s)'), n=-0.085, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CsO;Y_rad] for rate rule [C_rad/H/CsO;H_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -2.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction6',
    reactants = ['[O]OC1COOC1(16955)'],
    products = ['HO2(10)', 'C1=COOC1(16321)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(6.6e+09,'s^-1'), n=1.01, Ea=(123.846,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 6 used for R2OO_HNd_HNd
Exact match found for rate rule [R2OO_HNd_HNd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction7',
    reactants = ['O(4)', '[O]C1COOC1(28391)'],
    products = ['[O]OC1COOC1(16955)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

network(
    label = '3079',
    isomers = [
        '[O]OC1COOC1(16955)',
    ],
    reactants = [
        ('O2(2)', '[CH]1COOC1(9646)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3079',
    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,
)

