species(
    label = 'CC(CCOO)O[O](506)',
    structure = SMILES('CC(CCOO)O[O]'),
    E0 = (-181.587,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1390,370,380,2900,435,3615,1310,387.5,850,1000,492.5,1135,1000,200,800],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (121.112,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4363.18,'J/mol'), sigma=(7.26495,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=681.52 K, Pc=25.82 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.107292,0.091798,-0.000111101,7.88472e-08,-2.33904e-11,-21705.3,30.9373], Tmin=(100,'K'), Tmax=(811.504,'K')), NASAPolynomial(coeffs=[10.1319,0.0423808,-1.97477e-05,3.79149e-09,-2.65646e-13,-23332.1,-15.3306], Tmin=(811.504,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-181.587,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ)"""),
)

species(
    label = 'CC(C[CH]OO)OO(600)',
    structure = SMILES('CC(C[CH]OO)OO'),
    E0 = (-145.009,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,3580,3650,1300,1320,350,425,825,875,900,1100,1380,1390,370,380,2900,435,200,800],'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),
        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 = (121.112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.116667,0.0976476,-0.000121291,8.66625e-08,-2.57678e-11,-17298.7,31.1351], Tmin=(100,'K'), Tmax=(810.397,'K')), NASAPolynomial(coeffs=[10.8724,0.0434058,-2.08903e-05,4.06641e-09,-2.87086e-13,-19079.8,-19.5703], Tmin=(810.397,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-145.009,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOOH)"""),
)

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 = 'C[CH]CCOO(267)',
    structure = SMILES('C[CH]CCOO'),
    E0 = (-38.1802,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3025,407.5,1350,352.5,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,277.55,2321.54],'cm^-1')),
        HinderedRotor(inertia=(0.174609,'amu*angstrom^2'), symmetry=1, barrier=(9.54475,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.174588,'amu*angstrom^2'), symmetry=1, barrier=(9.54476,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.174621,'amu*angstrom^2'), symmetry=1, barrier=(9.54475,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.882932,'amu*angstrom^2'), symmetry=1, barrier=(48.2632,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0126195,'amu*angstrom^2'), symmetry=1, barrier=(48.2635,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (89.1131,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3638.29,'J/mol'), sigma=(6.34008,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=568.29 K, Pc=32.39 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.95867,0.05283,-1.61638e-05,-5.25247e-08,5.56416e-11,-4526.53,23.266], Tmin=(100,'K'), Tmax=(485.214,'K')), NASAPolynomial(coeffs=[4.83957,0.0414031,-1.89328e-05,3.61992e-09,-2.53629e-13,-4951.15,9.95596], Tmin=(485.214,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-38.1802,'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-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(RCCJC)"""),
)

species(
    label = 'CH3CHOOH(63)',
    structure = SMILES('C[CH]OO'),
    E0 = (10.3272,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.322978,'amu*angstrom^2'), symmetry=1, barrier=(53.3012,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.32071,'amu*angstrom^2'), symmetry=1, barrier=(53.2874,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.329436,'amu*angstrom^2'), symmetry=1, barrier=(53.2775,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (61.0599,'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=[6.26854,0.000111351,6.15944e-05,-7.95035e-08,3.12333e-11,962.571,-0.180971], Tmin=(200,'K'), Tmax=(999.99,'K')), NASAPolynomial(coeffs=[9.10837,0.0152964,-5.54864e-06,9.02286e-10,-5.4412e-14,-932.703,-20.3914], Tmin=(999.99,'K'), Tmax=(2500,'K'))], Tmin=(200,'K'), Tmax=(2500,'K'), E0=(10.3272,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), label="""CH3CHOOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

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 = '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(CC[O])O[O](602)',
    structure = SMILES('CC(CC[O])O[O]'),
    E0 = (-27.3871,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,492.5,1135,1000,1380,1390,370,380,2900,435,180,180,1779.71],'cm^-1')),
        HinderedRotor(inertia=(0.253533,'amu*angstrom^2'), symmetry=1, barrier=(5.82923,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.251636,'amu*angstrom^2'), symmetry=1, barrier=(5.7856,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.250836,'amu*angstrom^2'), symmetry=1, barrier=(5.76721,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.253096,'amu*angstrom^2'), symmetry=1, barrier=(5.81917,'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=[0.93271,0.074899,-0.000103308,9.20489e-08,-3.35955e-11,-3190.65,28.0558], Tmin=(100,'K'), Tmax=(811.308,'K')), NASAPolynomial(coeffs=[4.70698,0.0431446,-2.02929e-05,3.86191e-09,-2.6686e-13,-3370.42,13.3028], Tmin=(811.308,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-27.3871,'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-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(ROOJ)"""),
)

species(
    label = '[CH2]CC(C)O[O](220)',
    structure = SMILES('[CH2]CC(C)O[O]'),
    E0 = (111.982,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,492.5,1135,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,373.188],'cm^-1')),
        HinderedRotor(inertia=(0.0624435,'amu*angstrom^2'), symmetry=1, barrier=(6.1951,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0985009,'amu*angstrom^2'), symmetry=1, barrier=(9.37411,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0596551,'amu*angstrom^2'), symmetry=1, barrier=(6.17246,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0620122,'amu*angstrom^2'), symmetry=1, barrier=(6.24353,'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=[1.53632,0.0561472,-4.67691e-05,2.24435e-08,-4.6632e-12,13555.3,24.1169], Tmin=(100,'K'), Tmax=(1107.31,'K')), NASAPolynomial(coeffs=[8.27729,0.0317965,-1.37829e-05,2.58384e-09,-1.79462e-13,12062.5,-9.09151], Tmin=(1107.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(111.982,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'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(RCCJ) + 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 = '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 = 'CC(CCO[O])O[O](603)',
    structure = SMILES('CC(CCO[O])O[O]'),
    E0 = (-29.5825,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,470,515,1100,1170,900,1100,1380,1390,370,380,2900,435,229.732,229.732],'cm^-1')),
        HinderedRotor(inertia=(0.204836,'amu*angstrom^2'), symmetry=1, barrier=(7.67143,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.204837,'amu*angstrom^2'), symmetry=1, barrier=(7.67143,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.204836,'amu*angstrom^2'), symmetry=1, barrier=(7.67143,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.204838,'amu*angstrom^2'), symmetry=1, barrier=(7.67143,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.204837,'amu*angstrom^2'), symmetry=1, barrier=(7.67143,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.167303,0.0908473,-0.000126219,1.0348e-07,-3.45672e-11,-3426.21,31.4654], Tmin=(100,'K'), Tmax=(810.564,'K')), NASAPolynomial(coeffs=[8.98787,0.0399178,-1.82737e-05,3.43315e-09,-2.35538e-13,-4613,-7.73635], Tmin=(810.564,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-29.5825,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(ROOJ)"""),
)

species(
    label = 'C[CH]O[O](97)',
    structure = SMILES('C[CH]O[O]'),
    E0 = (162.854,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.659845,'amu*angstrom^2'), symmetry=1, barrier=(15.1711,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000844769,'amu*angstrom^2'), symmetry=1, barrier=(5.4037,'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=[2.88063,0.0212973,-8.38042e-06,-1.15683e-09,1.18565e-12,19629.9,16.0899], Tmin=(100,'K'), Tmax=(1195.85,'K')), NASAPolynomial(coeffs=[6.93453,0.0132692,-5.24916e-06,9.65724e-10,-6.67381e-14,18264.7,-5.84667], Tmin=(1195.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(162.854,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CCsJOOH) + radical(ROOJ)"""),
)

species(
    label = 'CH2CH2OOH(45)',
    structure = SMILES('[CH2]COO'),
    E0 = (32.3724,'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],'cm^-1')),
        HinderedRotor(inertia=(0.00650046,'amu*angstrom^2'), symmetry=1, barrier=(11.0723,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.2783,'amu*angstrom^2'), symmetry=1, barrier=(29.3906,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.22246,'amu*angstrom^2'), symmetry=1, barrier=(74.0907,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (61.0599,'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=[5.07456,0.013239,2.53759e-05,-4.3809e-08,1.89062e-11,3710.63,2.7229], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[9.4138,0.0133542,-4.68068e-06,7.43231e-10,-4.39824e-14,1984.6,-22.4517], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(32.3724,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), label="""CH2CH2OOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

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 = '[O]O[CH]CCOO(604)',
    structure = SMILES('[O]O[CH]CCOO'),
    E0 = (43.4184,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3025,407.5,1350,352.5,3615,1310,387.5,850,1000,492.5,1135,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.190518,'amu*angstrom^2'), symmetry=1, barrier=(4.38039,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.190447,'amu*angstrom^2'), symmetry=1, barrier=(4.37875,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.190537,'amu*angstrom^2'), symmetry=1, barrier=(4.38082,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.64383,'amu*angstrom^2'), symmetry=1, barrier=(60.7869,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(4.13369,'amu*angstrom^2'), symmetry=1, barrier=(95.0416,'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=[0.552064,0.0846363,-0.000135703,1.21114e-07,-4.23235e-11,5337.71,27.5729], Tmin=(100,'K'), Tmax=(840.382,'K')), NASAPolynomial(coeffs=[7.53375,0.0347237,-1.68382e-05,3.20013e-09,-2.19189e-13,4753.32,-1.39084], Tmin=(840.382,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(43.4184,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(ROOJ) + radical(CCsJOOH)"""),
)

species(
    label = 'C[C](CCOO)O[O](605)',
    structure = SMILES('C[C](CCOO)O[O]'),
    E0 = (5.31188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,360,370,350,3615,1310,387.5,850,1000,492.5,1135,1000,200,800],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0118747,0.0973319,-0.000148072,1.31264e-07,-4.6354e-11,773.201,31.5558], Tmin=(100,'K'), Tmax=(824.869,'K')), NASAPolynomial(coeffs=[7.39874,0.0446084,-2.14585e-05,4.09216e-09,-2.81927e-13,129.601,0.826273], Tmin=(824.869,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.31188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(C2CsJOOH) + radical(ROOJ)"""),
)

species(
    label = '[CH2]C(C)O[O](218)',
    structure = SMILES('[CH2]C(C)O[O]'),
    E0 = (145.911,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,492.5,1135,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435],'cm^-1')),
        HinderedRotor(inertia=(0.220885,'amu*angstrom^2'), symmetry=1, barrier=(5.07858,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.221154,'amu*angstrom^2'), symmetry=1, barrier=(5.08476,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.221416,'amu*angstrom^2'), symmetry=1, barrier=(5.09078,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.89966,0.048151,-5.47371e-05,3.64967e-08,-1.00252e-11,17622.9,21.4278], Tmin=(100,'K'), Tmax=(880.217,'K')), NASAPolynomial(coeffs=[7.85206,0.0211006,-8.63848e-06,1.58105e-09,-1.08162e-13,16575,-6.52949], Tmin=(880.217,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(145.911,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(ROOJ) + radical(CJCOOH)"""),
)

species(
    label = 'CH2OOH(35)',
    structure = SMILES('[CH2]OO'),
    E0 = (52.1952,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(2.16183,'amu*angstrom^2'), symmetry=1, barrier=(49.7048,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (47.0333,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3467.13,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(1.7,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[5.83127,-0.00351771,4.54551e-05,-5.66903e-08,2.21633e-11,6061.87,-0.579143], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[6.98746,0.00900484,-3.24367e-06,5.24325e-10,-3.13587e-14,5012.58,-10.2619], Tmin=(1000,'K'), Tmax=(2500,'K'))], Tmin=(200,'K'), Tmax=(2500,'K'), E0=(52.1952,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), label="""CH2OOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CC([CH]COO)O[O](606)',
    structure = SMILES('CC([CH]COO)O[O]'),
    E0 = (18.8277,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,3615,1310,387.5,850,1000,200,800],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0550511,0.0962651,-0.00013672,1.12521e-07,-3.77652e-11,2403.72,33.8103], Tmin=(100,'K'), Tmax=(787.87,'K')), NASAPolynomial(coeffs=[9.82828,0.0402861,-1.90983e-05,3.64734e-09,-2.52743e-13,1026.43,-10.372], Tmin=(787.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(18.8277,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCJCOOH) + radical(ROOJ)"""),
)

species(
    label = 'CC(C[CH]OO)O[O](345)',
    structure = SMILES('CC(C[CH]OO)O[O]'),
    E0 = (6.99526,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,3615,1310,387.5,850,1000,200,800],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.088668,0.0971222,-0.000138153,1.13998e-07,-3.83369e-11,981.697,31.7751], Tmin=(100,'K'), Tmax=(790.949,'K')), NASAPolynomial(coeffs=[9.77977,0.0408489,-1.93594e-05,3.69409e-09,-2.55787e-13,-380.245,-12.2611], Tmin=(790.949,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(6.99526,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CCsJOOH)"""),
)

species(
    label = '[CH2]C(CCOO)O[O](607)',
    structure = SMILES('[CH2]C(CCOO)O[O]'),
    E0 = (32.3753,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1390,370,380,2900,435,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,492.5,1135,1000,200,800],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0357019,0.0944223,-0.000122855,8.73337e-08,-2.40381e-11,4029.96,33.1983], Tmin=(100,'K'), Tmax=(676.613,'K')), NASAPolynomial(coeffs=[11.0623,0.0381602,-1.79114e-05,3.42767e-09,-2.38854e-13,2333.53,-17.2005], Tmin=(676.613,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(32.3753,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CJCOOH)"""),
)

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 = 'HOOCH2CH2CH2OO(608)',
    structure = SMILES('[O]OCCCOO'),
    E0 = (-143.991,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3615,1310,387.5,850,1000,492.5,1135,1000,210.941,211.238],'cm^-1')),
        HinderedRotor(inertia=(0.486075,'amu*angstrom^2'), symmetry=1, barrier=(15.3598,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.266003,'amu*angstrom^2'), symmetry=1, barrier=(8.44645,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.264568,'amu*angstrom^2'), symmetry=1, barrier=(8.44749,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.263797,'amu*angstrom^2'), symmetry=1, barrier=(8.45236,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.267623,'amu*angstrom^2'), symmetry=1, barrier=(8.44321,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.315763,0.0885605,-0.000136734,1.16892e-07,-3.94936e-11,-17192.7,26.2344], Tmin=(100,'K'), Tmax=(834.981,'K')), NASAPolynomial(coeffs=[9.34153,0.033259,-1.57164e-05,2.96615e-09,-2.02793e-13,-18279.4,-13.1637], Tmin=(834.981,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-143.991,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), label="""HOOCH2CH2CH2OO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C[C](CCOO)OO(597)',
    structure = SMILES('C[C](CCOO)OO'),
    E0 = (-146.693,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (121.112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.183296,0.100075,-0.000140284,1.17973e-07,-4.10124e-11,-17500.1,31.5004], Tmin=(100,'K'), Tmax=(769.394,'K')), NASAPolynomial(coeffs=[8.75486,0.0466841,-2.26978e-05,4.39305e-09,-3.07143e-13,-18670.6,-7.94636], Tmin=(769.394,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-146.693,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(C2CsJOOH)"""),
)

species(
    label = 'CC([CH]COO)OO(598)',
    structure = SMILES('CC([CH]COO)OO'),
    E0 = (-133.177,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,3580,3650,1300,1320,350,425,825,875,900,1100,1380,1390,370,380,2900,435,200,800],'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),
        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 = (121.112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0780082,0.0967282,-0.000119625,8.485e-08,-2.50332e-11,-15876.9,33.1523], Tmin=(100,'K'), Tmax=(816.484,'K')), NASAPolynomial(coeffs=[10.9218,0.0428407,-2.06275e-05,4.01916e-09,-2.83997e-13,-17673.2,-17.6853], Tmin=(816.484,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-133.177,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCJCOOH)"""),
)

species(
    label = '[CH2]C(CCOO)OO(599)',
    structure = SMILES('[CH2]C(CCOO)OO'),
    E0 = (-119.629,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (121.112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.131907,0.0969874,-0.000115327,7.61288e-08,-2.06963e-11,-14244.6,33.0361], Tmin=(100,'K'), Tmax=(886.02,'K')), NASAPolynomial(coeffs=[12.4605,0.0401376,-1.90818e-05,3.71004e-09,-2.62386e-13,-16476,-26.1909], Tmin=(886.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.629,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CJCOOH)"""),
)

species(
    label = 'CC(CCO[O])OO(601)',
    structure = SMILES('CC(CCO[O])OO'),
    E0 = (-181.587,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1390,370,380,2900,435,3615,1310,387.5,850,1000,492.5,1135,1000,200,800],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (121.112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.107292,0.091798,-0.000111101,7.88472e-08,-2.33904e-11,-21705.3,30.9373], Tmin=(100,'K'), Tmax=(811.504,'K')), NASAPolynomial(coeffs=[10.1319,0.0423808,-1.97477e-05,3.79149e-09,-2.65646e-13,-23332.1,-15.3306], Tmin=(811.504,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-181.587,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ)"""),
)

species(
    label = 'CC1CCOOO1(609)',
    structure = SMILES('CC1CCOOO1'),
    E0 = (-132.051,'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=[1.18874,0.0463639,2.13905e-05,-7.11547e-08,3.49546e-11,-15766.2,18.2134], Tmin=(100,'K'), Tmax=(891.381,'K')), NASAPolynomial(coeffs=[16.8708,0.0183481,-2.74145e-06,2.01643e-10,-9.19758e-15,-20244.7,-65.0793], Tmin=(891.381,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-132.051,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(123trioxane)"""),
)

species(
    label = 'CC=CCOO(305)',
    structure = SMILES('CC=CCOO'),
    E0 = (-111.533,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,247.075],'cm^-1')),
        HinderedRotor(inertia=(0.18063,'amu*angstrom^2'), symmetry=1, barrier=(7.82442,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.180636,'amu*angstrom^2'), symmetry=1, barrier=(7.82445,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.316325,'amu*angstrom^2'), symmetry=1, barrier=(13.7021,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.84087,'amu*angstrom^2'), symmetry=1, barrier=(36.4237,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.80979,0.0510569,-3.39648e-05,1.18365e-08,-1.78624e-12,-13338.4,21.3409], Tmin=(100,'K'), Tmax=(1425.32,'K')), NASAPolynomial(coeffs=[8.40348,0.0325527,-1.44913e-05,2.72822e-09,-1.88684e-13,-15218,-12.8067], Tmin=(1425.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-111.533,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH)"""),
)

species(
    label = 'C=CCCOO(306)',
    structure = SMILES('C=CCCOO'),
    E0 = (-104.844,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,3010,987.5,1337.5,450,1655,323.996,323.996],'cm^-1')),
        HinderedRotor(inertia=(0.111179,'amu*angstrom^2'), symmetry=1, barrier=(8.28185,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.331823,'amu*angstrom^2'), symmetry=1, barrier=(24.718,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.111178,'amu*angstrom^2'), symmetry=1, barrier=(8.28185,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.419395,'amu*angstrom^2'), symmetry=1, barrier=(31.2413,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.37317,0.05546,-4.0154e-05,1.50002e-08,-2.32081e-12,-12513.7,22.9715], Tmin=(100,'K'), Tmax=(1476.88,'K')), NASAPolynomial(coeffs=[11.7098,0.0274642,-1.17202e-05,2.16524e-09,-1.48175e-13,-15566.9,-30.9276], Tmin=(1476.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-104.844,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

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 = 'CC([O])CCOO(610)',
    structure = SMILES('CC([O])CCOO'),
    E0 = (-174.736,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (105.112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.766691,0.0736149,-6.69512e-05,3.36378e-08,-7.11918e-12,-20901.6,26.8475], Tmin=(100,'K'), Tmax=(1105.71,'K')), NASAPolynomial(coeffs=[11.0807,0.0363033,-1.63348e-05,3.11968e-09,-2.19081e-13,-23182.4,-23.9479], Tmin=(1105.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-174.736,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'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)"""),
)

species(
    label = 'CC(C=COO)OO(1989)',
    structure = SMILES('CC(C=COO)OO'),
    E0 = (-202.121,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3580,3650,1300,1320,350,425,825,875,900,1100,1380,1390,370,380,2900,435,200],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.109565,0.0834782,-7.85265e-05,3.69673e-08,-6.88938e-12,-24155.9,32.7635], Tmin=(100,'K'), Tmax=(1295.97,'K')), NASAPolynomial(coeffs=[18.9393,0.0246845,-1.04772e-05,1.96196e-09,-1.367e-13,-29093.3,-64.075], Tmin=(1295.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-202.121,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH)"""),
)

species(
    label = 'CC(CC=O)OO(1957)',
    structure = SMILES('CC(CC=O)OO'),
    E0 = (-328.069,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,298.673],'cm^-1')),
        HinderedRotor(inertia=(0.823329,'amu*angstrom^2'), symmetry=1, barrier=(52.1188,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.117775,'amu*angstrom^2'), symmetry=1, barrier=(7.4555,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.117775,'amu*angstrom^2'), symmetry=1, barrier=(7.4555,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.117775,'amu*angstrom^2'), symmetry=1, barrier=(7.4555,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.30797,'amu*angstrom^2'), symmetry=1, barrier=(19.4953,'kJ/mol'), semiclassical=False),
    ],
    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=[1.12288,0.0686448,-6.76785e-05,3.99947e-08,-1.03499e-11,-39358.5,25.1029], Tmin=(100,'K'), Tmax=(901.384,'K')), NASAPolynomial(coeffs=[7.78792,0.0390689,-1.8463e-05,3.59608e-09,-2.5506e-13,-40560.1,-6.36034], Tmin=(901.384,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-328.069,'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-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)"""),
)

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 = 'C[CH]C[CH]OO(309)',
    structure = SMILES('C[CH]C[CH]OO'),
    E0 = (150.402,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3050,390,425,1340,1360,335,370,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,215.104,1603.04],'cm^-1')),
        HinderedRotor(inertia=(0.168488,'amu*angstrom^2'), symmetry=1, barrier=(5.53204,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00303367,'amu*angstrom^2'), symmetry=1, barrier=(5.53202,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.7442,'amu*angstrom^2'), symmetry=1, barrier=(57.2689,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.168485,'amu*angstrom^2'), symmetry=1, barrier=(5.53203,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.74446,'amu*angstrom^2'), symmetry=1, barrier=(57.2689,'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=[1.26598,0.0662667,-8.68783e-05,7.58369e-08,-2.75572e-11,18181.7,25.7673], Tmin=(100,'K'), Tmax=(806.273,'K')), NASAPolynomial(coeffs=[4.55228,0.0397216,-1.84402e-05,3.49454e-09,-2.41229e-13,17984.7,12.6848], Tmin=(806.273,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(150.402,'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-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(RCCJC) + radical(CCsJOOH)"""),
)

species(
    label = 'CC(C[CH][O])OO(1991)',
    structure = SMILES('CC(C[CH][O])OO'),
    E0 = (0.906094,'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=[0.425355,0.0869199,-0.000128702,1.13585e-07,-4.04161e-11,229.684,28.6673], Tmin=(100,'K'), Tmax=(810.143,'K')), NASAPolynomial(coeffs=[6.88219,0.0416621,-2.01367e-05,3.86374e-09,-2.67722e-13,-377.494,1.58579], Tmin=(810.143,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(0.906094,'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(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = 'CC(C[CH]O[O])OO(1992)',
    structure = SMILES('CC(C[CH]O[O])OO'),
    E0 = (6.99526,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,3615,1310,387.5,850,1000,200,800],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.088668,0.0971222,-0.000138153,1.13998e-07,-3.83369e-11,981.697,31.7751], Tmin=(100,'K'), Tmax=(790.949,'K')), NASAPolynomial(coeffs=[9.77977,0.0408489,-1.93594e-05,3.69409e-09,-2.55787e-13,-380.245,-12.2611], Tmin=(790.949,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(6.99526,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CCsJOOH)"""),
)

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 = 'OO[CH]C[CH]OO(1993)',
    structure = SMILES('OO[CH]C[CH]OO'),
    E0 = (79.9962,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3580,3650,1300,1320,350,425,825,875,900,1100,3000,3050,390,425,1340,1360,335,370,200,800],'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),
        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=[0.282855,0.091081,-0.000148294,1.32569e-07,-4.65253e-11,9746.18,27.236], Tmin=(100,'K'), Tmax=(826.809,'K')), NASAPolynomial(coeffs=[8.37032,0.0355743,-1.78755e-05,3.44931e-09,-2.38441e-13,8968.72,-6.85729], Tmin=(826.809,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(79.9962,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(282.692,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCsJOOH) + radical(CCsJOOH)"""),
)

species(
    label = 'C[C](C[CH]OO)OO(1994)',
    structure = SMILES('C[C](C[CH]OO)OO'),
    E0 = (41.8897,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,360,370,350,3580,3650,1300,1320,350,425,825,875,900,1100,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800],'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),
        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 = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.255411,0.103754,-0.000160591,1.42646e-07,-5.05422e-11,5181.59,31.9052], Tmin=(100,'K'), Tmax=(812.896,'K')), NASAPolynomial(coeffs=[8.22107,0.0454843,-2.25109e-05,4.34498e-09,-3.01486e-13,4350.63,-3.86766], Tmin=(812.896,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(41.8897,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOOH) + radical(C2CsJOOH)"""),
)

species(
    label = 'CC([CH][CH]OO)OO(1995)',
    structure = SMILES('CC([CH][CH]OO)OO'),
    E0 = (55.4055,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3650,1300,1320,350,425,825,875,900,1100,1380,1390,370,380,2900,435,200,800],'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),
        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 = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.306664,0.102483,-0.000148431,1.2272e-07,-4.13903e-11,6811.45,34.1047], Tmin=(100,'K'), Tmax=(767.685,'K')), NASAPolynomial(coeffs=[10.6024,0.0412496,-2.02036e-05,3.91311e-09,-2.73403e-13,5265.91,-14.7984], Tmin=(767.685,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(55.4055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCJCOOH) + radical(CCsJOOH)"""),
)

species(
    label = '[CH2]C(C[CH]OO)OO(1996)',
    structure = SMILES('[CH2]C(C[CH]OO)OO'),
    E0 = (68.9531,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,3580,3650,1300,1320,350,425,825,875,900,1100,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800],'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),
        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 = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.310933,0.102005,-0.00014076,1.08329e-07,-3.39697e-11,8441.74,33.8197], Tmin=(100,'K'), Tmax=(776.209,'K')), NASAPolynomial(coeffs=[11.9224,0.0389573,-1.89119e-05,3.66709e-09,-2.57226e-13,6542.78,-22.0989], Tmin=(776.209,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(68.9531,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOOH) + radical(CJCOOH)"""),
)

species(
    label = 'OO[CH]CCOO(1997)',
    structure = SMILES('OO[CH]CCOO'),
    E0 = (-108.586,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3580,3650,1300,1320,350,425,825,875,900,1100,3025,407.5,1350,352.5,200,800],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.339951,0.0875958,-0.000128744,1.08985e-07,-3.75013e-11,-12934.9,27.5772], Tmin=(100,'K'), Tmax=(783.888,'K')), NASAPolynomial(coeffs=[8.95345,0.0366846,-1.80084e-05,3.4842e-09,-2.42978e-13,-14071.5,-10.5169], Tmin=(783.888,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-108.586,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(307.635,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCsJOOH)"""),
)

species(
    label = 'CC1CC(OO)O1(1998)',
    structure = SMILES('CC1CC(OO)O1'),
    E0 = (-261.469,'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=[1.2315,0.0485671,5.96163e-06,-4.71693e-08,2.38649e-11,-31336.3,22.538], Tmin=(100,'K'), Tmax=(911.602,'K')), NASAPolynomial(coeffs=[14.344,0.0235418,-6.35563e-06,9.60236e-10,-6.31479e-14,-35077.8,-46.918], Tmin=(911.602,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-261.469,'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-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + ring(Oxetane)"""),
)

species(
    label = '[CH2]C(OO)C(C)OO(1999)',
    structure = SMILES('[CH2]C(OO)C(C)OO'),
    E0 = (-132.272,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3650,1300,1320,350,425,825,875,900,1100,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,200],'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),
        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 = (121.112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.119764,0.0947165,-0.000104413,6.18957e-08,-1.49978e-11,-15763.7,32.642], Tmin=(100,'K'), Tmax=(991.274,'K')), NASAPolynomial(coeffs=[14.1313,0.0372113,-1.73976e-05,3.37531e-09,-2.39097e-13,-18589.1,-35.9864], Tmin=(991.274,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-132.272,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH)"""),
)

species(
    label = 'CC(CC([O])O)OO(2000)',
    structure = SMILES('CC(CC([O])O)OO'),
    E0 = (-379.623,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (121.112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.52135,0.0859696,-9.2261e-05,4.63486e-08,-1.78127e-12,-45541.8,32.0031], Tmin=(100,'K'), Tmax=(577.92,'K')), NASAPolynomial(coeffs=[8.12682,0.0462056,-2.24739e-05,4.39771e-09,-3.11316e-13,-46635.9,-2.37899], Tmin=(577.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-379.623,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ)"""),
)

species(
    label = 'CC([O])CC(O)OO(2001)',
    structure = SMILES('CC([O])CC(O)OO'),
    E0 = (-374.967,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (121.112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.176738,0.0874761,-9.00411e-05,5.01803e-08,-1.15289e-11,-44963.2,32.1294], Tmin=(100,'K'), Tmax=(1037.49,'K')), NASAPolynomial(coeffs=[13.2642,0.037019,-1.70917e-05,3.30561e-09,-2.33916e-13,-47678.9,-31.4918], Tmin=(1037.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-374.967,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH]CC(C)OO(1806)',
    structure = SMILES('[CH]CC(C)OO'),
    E0 = (202.946,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.10082,0.0630657,-5.47474e-05,2.52728e-08,-4.81693e-12,24513.6,24.135], Tmin=(100,'K'), Tmax=(1232.86,'K')), NASAPolynomial(coeffs=[11.8571,0.028167,-1.22867e-05,2.31217e-09,-1.60955e-13,21861.4,-30.0093], Tmin=(1232.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(202.946,'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(CCJ2_triplet)"""),
)

species(
    label = '[CH]OO(168)',
    structure = SMILES('[CH]OO'),
    E0 = (320.042,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,180,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00655552,'amu*angstrom^2'), symmetry=1, barrier=(3.39708,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148635,'amu*angstrom^2'), symmetry=1, barrier=(16.5265,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (46.0254,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.06576,0.0188176,-2.02137e-05,1.03271e-08,-2.01695e-12,38527.3,11.7484], Tmin=(100,'K'), Tmax=(1262.94,'K')), NASAPolynomial(coeffs=[8.15329,0.00270404,-1.0753e-06,2.24439e-10,-1.70827e-14,37242.2,-13.9836], Tmin=(1262.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(320.042,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CH2_triplet)"""),
)

species(
    label = 'QOOH_3(717)',
    structure = SMILES('[CH2]C(C)OO'),
    E0 = (-3.51052,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435],'cm^-1')),
        HinderedRotor(inertia=(0.12709,'amu*angstrom^2'), symmetry=1, barrier=(2.92205,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.459863,'amu*angstrom^2'), symmetry=1, barrier=(10.5731,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0316137,'amu*angstrom^2'), symmetry=1, barrier=(10.5524,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.458399,'amu*angstrom^2'), symmetry=1, barrier=(10.5395,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (75.0865,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.76764,0.0506124,-4.8608e-05,2.65252e-08,-6.07406e-12,-343.083,20.4945], Tmin=(100,'K'), Tmax=(1033.77,'K')), NASAPolynomial(coeffs=[8.54815,0.0243767,-1.05406e-05,1.97623e-09,-1.37392e-13,-1745,-12.4429], Tmin=(1033.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-3.51052,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), label="""QOOH_3""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CC(C[C]OO)OO(1988)',
    structure = SMILES('CC(C[C]OO)OO'),
    E0 = (127.396,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3650,1300,1320,350,425,825,875,900,1100,1380,1390,370,380,2900,435,200,800,1600],'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),
        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 = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.255004,0.0999178,-0.000126228,8.5283e-08,-2.335e-11,15470,30.2152], Tmin=(100,'K'), Tmax=(885.41,'K')), NASAPolynomial(coeffs=[13.946,0.0357642,-1.7546e-05,3.45374e-09,-2.45768e-13,12955.2,-36.5683], Tmin=(885.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(127.396,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CH2_triplet)"""),
)

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 = (0.984874,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (114.658,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-46.802,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (182.21,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (195.227,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (179.606,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (217.104,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (198.106,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (230.62,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (218.787,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (244.167,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (275.871,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-20.6292,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-49.0786,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-41.3812,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-98.3256,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-114.222,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-101.577,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-57.7412,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-55.6492,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (68.2686,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (16.4071,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (-11.2168,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (-145.009,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (-0.865378,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-15.6502,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (-2.33543,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (-48.359,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (42.2183,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (153.079,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (29.3826,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (218.787,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (218.787,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (235.139,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (216.184,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (253.682,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (267.198,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (280.745,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (311.276,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (-69.1535,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (26.3545,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (-52.2643,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (-33.7154,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (205.622,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (316.532,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (339.189,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction7',
    reactants = ['OH(5)', 'CC(CC[O])O[O](602)'],
    products = ['CC(CCOO)O[O](506)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 103 used for O_pri_rad;O_rad/NonDe
Exact match found for rate rule [O_pri_rad;O_rad/NonDe]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]CC(C)O[O](220)', 'HO2(10)'],
    products = ['CC(CCOO)O[O](506)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(2.58895e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;C_rad/H2/Cs] + [O_rad/NonDe;Cs_rad] for rate rule [O_rad/NonDe;C_rad/H2/Cs]
Euclidian distance = 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction1',
    reactants = ['O2(2)', 'C[CH]CCOO(267)'],
    products = ['CC(CCOO)O[O](506)'],
    transitionState = 'TS3',
    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 = 'reaction9',
    reactants = ['H(3)', 'CC(CCO[O])O[O](603)'],
    products = ['CC(CCOO)O[O](506)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(5.21063e+06,'m^3/(mol*s)'), n=0.156446, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['C[CH]O[O](97)', 'CH2CH2OOH(45)'],
    products = ['CC(CCOO)O[O](506)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_rad/H/NonDe] for rate rule [C_rad/H2/Cs;C_rad/H/CsO]
Euclidian distance = 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction11',
    reactants = ['CH3(17)', '[O]O[CH]CCOO(604)'],
    products = ['CC(CCOO)O[O](506)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(5.26832e+07,'m^3/(mol*s)'), n=-0.3275, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_rad/H/NonDe;C_methyl] + [C_rad/H/CsO;Y_rad] for rate rule [C_rad/H/CsO;C_methyl]
Euclidian distance = 2.0
family: R_Recombination
Ea raised from -1.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction12',
    reactants = ['H(3)', 'C[C](CCOO)O[O](605)'],
    products = ['CC(CCOO)O[O](506)'],
    transitionState = 'TS7',
    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 = 'reaction13',
    reactants = ['[CH2]C(C)O[O](218)', 'CH2OOH(35)'],
    products = ['CC(CCOO)O[O](506)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.33778e+08,'m^3/(mol*s)'), n=-0.3495, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C_rad/H2/Cs] for rate rule [C_rad/H2/O;C_rad/H2/Cs]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['H(3)', 'CC([CH]COO)O[O](606)'],
    products = ['CC(CCOO)O[O](506)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction15',
    reactants = ['H(3)', 'CC(C[CH]OO)O[O](345)'],
    products = ['CC(CCOO)O[O](506)'],
    transitionState = 'TS10',
    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 = 'reaction16',
    reactants = ['H(3)', '[CH2]C(CCOO)O[O](607)'],
    products = ['CC(CCOO)O[O](506)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(3.48677e-12,'cm^3/(molecule*s)'), n=0.6, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for C_rad/H2/Cs;H_rad
Exact match found for rate rule [C_rad/H2/Cs;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -3.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction12',
    reactants = ['CH2(S)(23)', 'HOOCH2CH2CH2OO(608)'],
    products = ['CC(CCOO)O[O](506)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(873476,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;Cs_H] for rate rule [carbene;C/H2/CsO]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction2',
    reactants = ['CC(CCOO)O[O](506)'],
    products = ['C[C](CCOO)OO(597)'],
    transitionState = 'TS13',
    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 = ['CC([CH]COO)OO(598)'],
    products = ['CC(CCOO)O[O](506)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2960,'s^-1'), n=2.11, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 323 used for R4H_SSS;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R4H_SSS;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction4',
    reactants = ['CC(CCOO)O[O](506)'],
    products = ['[CH2]C(CCOO)OO(599)'],
    transitionState = 'TS15',
    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 = 'reaction5',
    reactants = ['CC(CCOO)O[O](506)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(10980,'s^-1'), n=2.4, Ea=(83.2616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 296 C4H9O4-3 <=> C4H9O4-4 in intra_H_migration/training
This reaction matched rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_OOH/H]
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CC(CCO[O])OO(601)'],
    products = ['CC(CCOO)O[O](506)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(474158,'s^-1'), n=1.155, Ea=(67.3652,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7H_OOCs4;O_rad_out;XH_out] for rate rule [R7H_OOCs4;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CC(CCOO)O[O](506)'],
    products = ['OH(5)', 'CC1CCOOO1(609)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(3.85474e+08,'s^-1'), n=0.385, Ea=(80.0106,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5OO;Y_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CC(CCOO)O[O](506)'],
    products = ['CC=CCOO(305)', 'HO2(10)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(3.3e+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 2.0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction20',
    reactants = ['CC(CCOO)O[O](506)'],
    products = ['C=CCCOO(306)', 'HO2(10)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2.937e+09,'s^-1'), n=1.17, Ea=(125.938,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 5 used for R2OO_2H_HNd
Exact match found for rate rule [R2OO_2H_HNd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction21',
    reactants = ['O(4)', 'CC([O])CCOO(610)'],
    products = ['CC(CCOO)O[O](506)'],
    transitionState = 'TS21',
    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."""),
)

reaction(
    label = 'reaction22',
    reactants = ['H(3)', 'CC(C=COO)OO(1989)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(3.72e+08,'cm^3/(mol*s)'), n=1.477, Ea=(6.73624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2825 used for Cds-CsH_Cds-OsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-OsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction23',
    reactants = ['CH3CHOOH(63)', 'CH2CHOOH(64)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(0.00668046,'m^3/(mol*s)'), n=2.5095, Ea=(31.5264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-OsH;CsJ] for rate rule [Cds-HH_Cds-OsH;CsJ-OsCsH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction24',
    reactants = ['OH(5)', 'CC(CC=O)OO(1957)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(154.687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;OJ_pri]
Euclidian distance = 2.0
family: R_Addition_MultipleBond
Ea raised from 150.6 to 154.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction25',
    reactants = ['CC([CH]COO)OO(598)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(3114.97,'s^-1'), n=2.79033, Ea=(132.312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OOH/H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction26',
    reactants = ['CC(CCO[O])OO(601)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2.44e+09,'s^-1'), n=1.17, Ea=(165.937,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 242 used for R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CC(C[CH]OO)OO(600)'],
    products = ['C[C](CCOO)OO(597)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(2e-15,'s^-1'), n=8.23, Ea=(142.674,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_H/NonDeO;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeO;Cs_H_out_OOH/Cs]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction28',
    reactants = ['CC(C[CH]OO)OO(600)'],
    products = ['[CH2]C(CCOO)OO(599)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(83700,'s^-1'), n=1.97, Ea=(96.6504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 321 used for R4H_SSS;C_rad_out_H/NonDeO;Cs_H_out_2H
Exact match found for rate rule [R4H_SSS;C_rad_out_H/NonDeO;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction29',
    reactants = ['OH(5)', 'CC([O])C[CH]OO(1990)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 103 used for O_pri_rad;O_rad/NonDe
Exact match found for rate rule [O_rad/NonDe;O_pri_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C[CH]C[CH]OO(309)', 'HO2(10)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(6.03e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 84 used for C_rad/H/NonDeC;O_rad/NonDe
Exact match found for rate rule [C_rad/H/NonDeC;O_rad/NonDe]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction31',
    reactants = ['OH(5)', 'CC(C[CH][O])OO(1991)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(3.05166e+07,'m^3/(mol*s)'), n=0.045, Ea=(0.1046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction32',
    reactants = ['H(3)', 'CC(C[CH]OO)O[O](345)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(5.21063e+06,'m^3/(mol*s)'), n=0.156446, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec_rad;H_rad] + [O_rad/NonDe;Y_rad] for rate rule [O_rad/NonDe;H_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction33',
    reactants = ['H(3)', 'CC(C[CH]O[O])OO(1992)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(5.21063e+06,'m^3/(mol*s)'), n=0.156446, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction34',
    reactants = ['CH3CHOOH(63)', '[CH2][CH]OO(104)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(4.18e+12,'cm^3/(mol*s)'), n=-0.085, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_rad/H/CsO]
Euclidian distance = 0
family: R_Recombination
Ea raised from -2.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction35',
    reactants = ['CH3(17)', 'OO[CH]C[CH]OO(1993)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(1.05366e+08,'m^3/(mol*s)'), n=-0.3275, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_rad/H/NonDe;C_methyl] + [C_rad/H/CsO;Y_rad] for rate rule [C_rad/H/CsO;C_methyl]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -1.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction36',
    reactants = ['H(3)', 'C[C](C[CH]OO)OO(1994)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS36',
    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 = 'reaction37',
    reactants = ['H(3)', 'CC([CH][CH]OO)OO(1995)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction38',
    reactants = ['H(3)', '[CH2]C(C[CH]OO)OO(1996)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(3.48677e-12,'cm^3/(molecule*s)'), n=0.6, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for C_rad/H2/Cs;H_rad
Exact match found for rate rule [C_rad/H2/Cs;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -3.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction39',
    reactants = ['CH2(S)(23)', 'OO[CH]CCOO(1997)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(873476,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;Cs_H] for rate rule [carbene;C/H2/CsO]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction40',
    reactants = ['CC(C[CH]OO)OO(600)'],
    products = ['OH(5)', 'CC1CC(OO)O1(1998)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(2.04e+11,'s^-1','*|/',1.74), n=0, Ea=(75.8559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3OO_SS;C_sec_rad_intra;OOH] for rate rule [R3OO_SS;C_rad/H/NonDeO_intra;OOH]
Euclidian distance = 1.0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction41',
    reactants = ['[CH2]C(OO)C(C)OO(1999)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS41',
    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 = 'reaction42',
    reactants = ['CC(C[CH]OO)OO(600)'],
    products = ['CC(CC([O])O)OO(2000)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(4.263e+10,'s^-1'), n=0, Ea=(92.7451,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnOOH;C_rad_out_H/NonDeC] for rate rule [ROOH;C_rad_out_H/NonDeC]
Euclidian distance = 1.0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction43',
    reactants = ['CC(C[CH]OO)OO(600)'],
    products = ['CC([O])CC(O)OO(2001)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(2.88e+10,'s^-1'), n=0, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3OOH_SS;C_rad_out_1H] for rate rule [R3OOH_SS;C_rad_out_H/NonDeO]
Euclidian distance = 1.0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction44',
    reactants = ['HO2(10)', '[CH]CC(C)OO(1806)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS44',
    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="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction45',
    reactants = ['[CH]OO(168)', 'QOOH_3(717)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction46',
    reactants = ['H(3)', 'CC(C[C]OO)OO(1988)'],
    products = ['CC(C[CH]OO)OO(600)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

network(
    label = '1022',
    isomers = [
        'CC(CCOO)O[O](506)',
        'CC(C[CH]OO)OO(600)',
    ],
    reactants = [
        ('O2(2)', 'C[CH]CCOO(267)'),
        ('CH3CHOOH(63)', 'CH2CHOOH(64)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1022',
    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,
)

