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Commit c32b3da1 authored by CitrangoloDestro Fabiola's avatar CitrangoloDestro Fabiola
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Replace _kinetic.py with update file containing also Beta-scissions,... 

Replace _kinetic.py with update file containing also Beta-scissions, H-abstractions and recombination reactions
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# -*- coding: utf-8 -*-
"""
Created on Thu Mar 28 16:59:25 2024
parameters of reactions
@author: citrango1
"""
###-----------------Isomerisations parameters----------------------------###
###-----Alkyls H-shift, Cn, n=number of atoms in the cycle ----------------##
iso_alkyl_C3= {"[CH2]C>>[CH2]C": ["1866.8", "2.5319", "33672.9101", "0.5"],
"[CH2]CC>>C[CH]C": ["102080", "2.3923", "31453.0118", "4"],
"[CH2]C(C)C>>C[C](C)C": ["122560", "2.2013", "29482.9788", "1"],
"C[CH]C>>[CH2]CC": ["881130", "1.7095", "35057.3921", "4"],
"C[CH]CC>>C[CH]CC": ["7118.7", "2.6073", "33203.0859", "3"],
"C[CH]C(C)C>>CC[C](C)C": ["2676.2", "2.7816", "40612.3546", "2"],
"C[C](C)C>>[CH2]C(C)C": ["3421.7", "2.8989", "34305.2053", "3"],
"CC[C](C)C>>C[CH]C(C)C": ["32.206", "3.4622", "45451.5739", "2"],
"C[C](C)C(C)C>>C[C](C)C(C)C": ["9.68E+07", "0.452", "28100.0248", "0.5"]}
iso_alkyl_C4={"[CH2]CC>>[CH2]CC": ["7.9657", "3.3299", "33809.6058", "0.5"],
"C[CH]CC>>[CH2]CCC": ["4.9629", "3.4806", "34818.9541", "2"],
"CC[C](C)C>>[CH2]CC(C)C": ["0.29761", "3.8107", "34810.9306", "1"],
"[CH2]C(C)C>>[CH2]C(C)C": ["24.479", "3.2963", "33525.9297", "1"],
"C[CH]C(C)C>>[CH2]C(C)CC": ["12.31", "3.4288", "34532.6015", "2"],
"C[C](C)C(C)C>>[CH2]C(C)C(C)C": ["1.2944", "3.6955", "34854.4041", "2"],
"[CH2]C(C)(C)C>>[CH2]C(C)(C)C": ["23.03", "3.2426", "32798.7036", "0.5"],
"C[CH]C(C)(C)C>>[CH2]C(C)(C)CC": ["12.858", "3.394", "34577.768", "2"],
"C[C](C)C(C)(C)C>>[CH2]C(C)(C)C(C)C": ["3.0747", "3.6402", "35249.3105", "1"],
"[CH2]CCC>>C[CH]CC": ["56", "3.133", "31988.1189", "2"],
"C[CH]CCC>>C[CH]CCC": ["14.476", "3.2832", "33165.9628", "3"],
"CCC[C](C)C>>C[CH]CC(C)C": ["0.23508", "3.6211", "32912.7793", "2"],
"[CH2]C(C)CC>>C[CH]C(C)C": ["93.623", "3.0975", "31436.3349", "2"],
"C[CH]C(C)CC>>C[CH]C(C)CC": ["61.186", "3.0843", "32449.8937", "3"],
"CCC(C)[C](C)C>>C[CH]C(C)C(C)C": ["5.8139", "3.3024", "33180.2811", "2"],
"[CH2]C(C)(C)CC>>C[CH]C(C)(C)C": ["334.37", "2.9804", "31152.5814", "2"],
"C[CH]C(C)(C)CC>>C[CH]C(C)(C)CC": ["562", "2.926", "32597.7523", "4"],
"CCC(C)(C)[C](C)C>>C[CH]C(C)(C)C(C)C": ["88.101", "3.0265", "34092.1611", "2"],
"[CH2]CC(C)C>>CC[C](C)C": ["151.26", "2.9294", "30310.7014", "1"],
"C[CH]CC(C)C>>CCC[C](C)C": ["120.81", "2.9638", "31420.9536", "2"],
"C[C](C)CC(C)C>>C[C](C)CC(C)C": ["3.602", "3.2219", "31847.8049", "0.5"],
"[CH2]C(C)C(C)C>>C[C](C)C(C)C": ["98.359", "2.9783", "29391.555", "1"],
"C[CH]C(C)C(C)C>>CCC(C)[C](C)C": ["231.38", "2.844", "30553.1254", "2"],
"C[C](C)C(C)C(C)C>>C[C](C)C(C)C(C)C": ["51.059", "2.9627", "31514.0425", "0.5"],
"[CH2]C(C)(C)C(C)C>>C[C](C)C(C)(C)C": ["656.3", "2.7425", "29261.7065", "1"],
"C[CH]C(C)(C)C(C)C>>CCC(C)(C)[C](C)C": ["750.82", "2.7558", "31075.0089", "2"],
"C[C](C)C(C)(C)C(C)C>>C[C](C)C(C)(C)C(C)C": ["111.32", "3.0619", "32120.2643", "0.5"]}
iso_alkyl_C5={'[C]CCC>>[C]CCC': ['385.89', '2.5722', '18820.1719', '1'],
'[C]CC(C)C>>CCC(C)[C]': ['5008.7', '2.4234', '19205.1834', '4'],
'CCC(C)[C]>>[C]CC(C)C': ['787.27', '2.5586', '18352.3065', '2'],
'CC(C)C(C)[C]>>CC(C)C(C)[C]': ['576.59', '2.5762', '17453.4495', '2'],
'CCCC[C]>>C[C]CCC': ['3479.3', '2.3601', '16593.992', '4'],
'CCC(C)C[C]>>C[C]C(C)CC': ['5423.4', '2.3056', '16196.1381', '4'],
'CCCC(C)[C]>>C[C]CC(C)C': ['6050.7', '2.2592', '16227.7565', '4'],
'CCC(C)C(C)[C]>>C[C]C(C)C(C)C': ['1957.728203', '2.44677', '14629.54781', '4'],
'[C]CCC(C)C>>CCC[C](C)C': ['10507', '2.145', '14995.4103', '2'],
'[C]CC(C)C(C)C>>CCC(C)[C](C)C': ['4470.1', '2.2358', '13155.1155', '2'],
'[C]C(C)CC(C)C>>CC(C)C[C](C)C': ['114750', '1.9845', '14314.56', '2'],
'[C]C(C)C(C)C(C)C>>CC(C)C(C)[C](C)C': ['25799.23192', '2.07018', '11841.00941', '2'],
'CCCC[C]C>>CCCC[C]C': ['1090.2', '2.4366', '17776.5534', '4'],
'CCC(C)C[C]C>>C[C]C(C)CCC': ['3670.4', '2.3478', '17052.9133', '8'],
'CCCC(C)[C]C>>C[C]CC(C)CC': ['2814.9', '2.3264', '16286.8592', '8'],
'C[C]C(C)C(C)CC>>CCC(C)C(C)[C]C': ['73.33441444', '2.75599', '15316.9799', '4'],
'CC(C)CC[C]C>>C[C](C)CCCC': ['543.43', '2.5183', '15224.6523', '4'],
'CC(C)C(C)C[C]C>>C[C](C)C(C)CCC': ['3152.5', '2.2853', '14190.3185', '4'],
'CC(C)CC(C)[C]C>>C[C](C)CC(C)CC': ['7835.5', '2.1592', '14560.0568', '4'],
'CC(C)C(C)C(C)[C]C>>C[C](C)C(C)C(C)CC': ['1270.111537', '2.3959', '11771.23882', '4'],
'C[C](C)CCC(C)C>>C[C](C)CCC(C)C': ['98.188', '2.4865', '14864.0615', '1'],
'C[C](C)CC(C)C(C)C>>CC(C)CC(C)[C](C)C': ['34.468', '2.6895', '13742.0205', '2'],
'CC(C)CC(C)[C](C)C>>C[C](C)CC(C)C(C)C': ['2406.6', '2.3998', '14533.015', '2'],
'C[C](C)C(C(C)C(C)C)C>>C[C](C)C(C(C)C(C)C)C': ['18.64224049', '3.04011', '10474.94851', '1.5']}
iso_alkyl_C6={"[CH2]CCCC>>[CH2]CCCC": ["169.34", "2.3917", "11842.1341", "1"],
"C[CH]CCCC>>[CH2]CCCCC": ["141.44", "2.4814", "13014.3662", "4"],
"CCCC[C](C)C>>[CH2]CCCC(C)C": ["2.2105", "2.773", "12868.3459", "1"],
"[CH2]C(C)CCC>>[CH2]CCC(C)C": ["762.95", "2.2666", "11317.7918", "2"],
"C[CH]C(C)CCC>>[CH2]CCC(C)CC": ["641.02", "2.2404", "12106.6897", "4"],
"CCCC(C)[C](C)C>>[CH2]CCC(C)C(C)C": ["44.512", "2.5151", "12858.9357", "2"],
"[CH2]CC(C)CC>>[CH2]CC(C)CC": ["250.69", "2.385", "11282.8328", "1"],
"C[CH]CC(C)CC>>[CH2]CC(C)CCC": ["433.75", "2.3994", "12420.6557", "4"],
"CCC(C)C[C](C)C>>[CH2]CC(C)CC(C)C": ["15.854", "2.6823", "12414.1972", "2"],
"[CH2]C(C)C(C)CC>>[CH2]CC(C)C(C)C": ["3817.509122", "2.127665678", "10736.71455", "2"],
"C[CH]C(C)C(C)CC>>[CH2]CC(C)C(C)CC": ["1030.877117", "2.251782048", "11408.97742", "4"],
"CCC(C)C(C)[C](C)C>>[CH2]CC(C)C(C)C(C)C": ["650.219975", "2.358321944", "13644.76056", "2"],
"[CH2]CCC(C)C>>[CH2]C(C)CCC": ["945.41", "2.336", "11790.6684", "4"],
"C[CH]CCC(C)C>>[CH2]C(C)CCCC": ["686.14", "2.4468", "12817.9306", "8"],
"C[C](C)CCC(C)C>>[CH2]C(C)CCC(C)C": ["61.212", "2.6953", "12782.7326", "4"],
"[CH2]C(C)CC(C)C>>[CH2]C(C)CC(C)C": ["440.79", "2.2966", "10309.4804", "3"],
"C[CH]C(C)CC(C)C>>[CH2]C(C)CC(C)CC": ["2437.7", "2.2142", "11796.9392", "8"],
"C[C](C)C(C)CC(C)C>>[CH2]C(C)CC(C)C(C)C": ["113.07", "2.4409", "11916.0577", "4"],
"[CH2]CC(C)C(C)C>>[CH2]C(C)C(C)CC": ["2914.2", "2.2736", "11167.5593", "4"],
"C[CH]CC(C)C(C)C>>[CH2]C(C)C(C)CCC": ["2113.3", "2.2561", "12354.7734", "8"],
"C[C](C)CC(C)C(C)C>>[CH2]C(C)C(C)CC(C)C": ["1723.7", "2.501", "12494.1755", "4"],
"[CH2]C(C)C(C)C(C)C>>[CH2]C(C)C(C)C(C)C": ["6807.873966", "1.924191833", "9657.663885", "1.5"],
"C[CH]C(C)C(C)C(C)C>>[CH2]C(C)C(C)C(C)CC": ["8240.988811", "1.889075109", "10924.53401", "2.666666667"],
"C[C](C)C(C)C(C)C(C)C>>[CH2]C(C)C(C)C(C)C(C)C": ["11.48379572", "2.824317797", "11003.70483", "2"],
"[CH2]CCCCC>>C[CH]CCCC": ["1596.4", "2.157", "9850.5662", "4"],
"C[CH]CCCCC>>C[CH]CCCCC": ["225.61", "2.3136", "10816.8211", "6"],
"CCCCC[C](C)C>>C[CH]CCCC(C)C": ["32.486", "2.6237", "10535.7557", "4"],
"[CH2]C(C)CCCC>>C[CH]CCC(C)C": ["408.38", "2.159", "8703.5756", "4"],
"C[CH]C(C)CCCC>>C[CH]CCC(C)CC": ["531.6", "2.0817", "9295.8624", "8"],
"CCCCC(C)[C](C)C>>C[CH]CCC(C)C(C)C": ["19.28", "2.3889", "9871.6538", "4"],
"[CH2]CC(C)CCC>>C[CH]CC(C)CC": ["3071.5", "2.084", "9426.7347", "4"],
"C[CH]CC(C)CCC>>C[CH]CC(C)CCC": ["1413.4", "2.1545", "10197.9463", "6"],
"CCCC(C)C[C](C)C>>C[CH]CC(C)CC(C)C": ["246.7", "2.4142", "10066.0814", "4"],
"[CH2]C(C)C(C)CCC>>C[CH]CC(C)C(C)C": ["6126.760232", "1.907518973", "8456.338041", "4"],
"C[CH]C(C)C(C)CCC>>C[CH]CC(C)C(C)CC": ["7172.552507", "1.846740338", "9449.776881", "8"],
"CCCC(C)C(C)[C](C)C>>C[CH]CC(C)C(C)C(C)C": ["15.43485396", "2.705408035", "8518.784814", "4"],
"[CH2]CCC(C)CC>>C[CH]C(C)CCC": ["525.49", "2.3025", "9207.9525", "4"],
"C[CH]CCC(C)CC>>C[CH]C(C)CCCC": ["264.93", "2.4466", "10173.7744", "8"],
"CCC(C)CC[C](C)C>>C[CH]C(C)CCC(C)C": ["18.918", "2.7274", "10156.3888", "4"],
"[CH2]C(C)CC(C)CC>>C[CH]C(C)CC(C)C": ["25477.25066", "1.733030271", "8357.5677", "4"],
"C[CH]C(C)CC(C)CC>>C[CH]C(C)CC(C)CC": ["3545.930603", "1.869513388", "8778.777288", "5"],
"CCC(C)CC(C)[C](C)C>>C[CH]C(C)CC(C)C(C)C": ["2753.72008", "1.884236464", "9516.447357", "4"],
"[CH2]CC(C)C(C)CC>>C[CH]C(C)C(C)CC": ["4565.063283", "2.070051997", "8789.42702", "4"],
"C[CH]CC(C)C(C)CC>>C[CH]C(C)C(C)CCC": ["7354.153622", "2.157061691", "9746.442335", "8"],
"CCC(C)C(C)C[C](C)C>>C[CH]C(C)C(C)CC(C)C": ["803.9119604", "2.053108949", "9261.79407", "4"],
"[CH2]C(C)C(C)C(C)CC>>C[CH]C(C)C(C)C(C)C": ["27703.27634", "1.888898159", "7740.457452", "2.5"],
"C[CH]C(C)C(C)C(C)CC>>C[CH]C(C)C(C)C(C)CC": ["18854.18673", "1.86632795", "8901.983456", "5"],
"CCC(C)C(C)C(C)[C](C)C>>C[CH]C(C)C(C)C(C)C(C)C": ["1758.999651", "2.108454751", "8516.899505", "2.666666667"],
"[CH2]CCCC(C)C>>CCCC[C](C)C": ["3034.6", "1.894", "8096.4855", "1"],
"C[CH]CCCC(C)C>>CCCCC[C](C)C": ["1092.7", "2.0893", "8901.4586", "4"],
"C[C](C)CCCC(C)C>>C[C](C)CCCC(C)C": ["35.701", "2.4336", "8424.9901", "1"],
"[CH2]C(C)CCC(C)C>>C[C](C)CCC(C)C": ["3381.7", "1.8389", "7158.7628", "2"],
"C[CH]C(C)CCC(C)C>>CCC(C)CC[C](C)C": ["2021.7", "1.8576", "7742.3815", "4"],
"C[C](C)C(C)CCC(C)C>>C[C](C)CCC(C)C(C)C": ["38.386", "2.1219", "8043.7605", "2"],
"[CH2]CC(C)CC(C)C>>CCC(C)C[C](C)C": ["129230", "1.5213", "7534.3201", "2"],
"C[CH]CC(C)CC(C)C>>CCCC(C)C[C](C)C": ["64255", "1.6202", "8072.6089", "4"],
"C[C](C)CC(C)CC(C)C>>C[C](C)CC(C)CC(C)C": ["630.02", "1.9939", "7987.5912", "1"],
"[CH2]C(C)C(C)CC(C)C>>C[C](C)CC(C)C(C)C": ["677850.0385", "1.370494313", "7068.336592", "2"],
"C[CH]C(C)C(C)CC(C)C>>CCC(C)C(C)C[C](C)C": ["11215.47108", "1.777309303", "7397.566665", "4"],
"C[C](C)C(C)C(C)CC(C)C>>C[C](C)CC(C)C(C)C(C)C": ["15110.2517", "1.608995699", "7905.560988", "2"],
"[CH2]CCC(C)C(C)C>>CCCC(C)[C](C)C": ["759.61", "2.1811", "6756.8076", "2"],
"C[CH]CCC(C)C(C)C>>CCCCC(C)[C](C)C": ["156.94", "2.33", "7525.8263", "4"],
"C[C](C)CCC(C)C(C)C>>C[C](C)C(C)CCC(C)C": ["6.3257", "2.6662", "7204.6856", "2"],
"[CH2]C(C)CC(C)C(C)C>>C[C](C)C(C)CC(C)C": ["8742.419439", "1.831503866", "6005.515405", "2"],
"C[CH]C(C)CC(C)C(C)C>>CCC(C)CC(C)[C](C)C": ["2808.232001", "1.926118106", "6077.549149", "4"],
"C[C](C)C(C)CC(C)C(C)C>>C[C](C)C(C)CC(C)C(C)C": ["6.376083328", "2.588413281", "6668.837413", "1.5"],
"[CH2]CC(C)C(C)C(C)C>>CCC(C)C(C)[C](C)C": ["27061.35738", "1.799329085", "6240.123948", "2"],
"C[CH]CC(C)C(C)C(C)C>>CCCC(C)C(C)[C](C)C": ["7325.110158", "1.959432713", "6414.224941", "4"],
"C[C](C)CC(C)C(C)C(C)C>>C[C](C)C(C)C(C)CC(C)C": ["1155.241161", "2.313275405", "5960.464215", "2"],
"[CH2]C(C)C(C)C(C)C(C)C>>C[C](C)C(C)C(C)C(C)C": ["109889.7926", "1.695503526", "5727.162076", "2"],
"C[CH]C(C)C(C)C(C)C(C)C>>CCC(C)C(C)C(C)[C](C)C": ["48225.55103", "1.765170019", "6848.283096", "2.666666667"],
"C[C](C)C(C)C(C)C(C)C(C)C>>C[C](C)C(C)C(C)C(C)C(C)C": ["61117438.02", "0.982902958", "9502.380039", "1.5"]}
# -*- coding: utf-8 -*-
"""
Created on Thu Mar 28 16:59:25 2024
parameters of reactions
@author: citrango1
"""
###-----------------Isomerisations parameters----------------------------###
###-----Alkyls H-shift, Cn, n=number of atoms in the cycle ----------------##
### units: cal/mol,K,s####
iso_alkyl_C3= {"[CH2]C>>[CH2]C": ["2.95E+03", "2.4751", "36059.9111", "0.5"],
"[CH2]CC>>C[CH]C": ["1.56E+05", "2.3394", "33960.7529", "4"],
"[CH2]C(C)C>>C[C](C)C": ["1.75E+05", "2.1573", "31981.8559", "1"],
"C[CH]C>>[CH2]CC": ["6.65E+04", "2.6375", "37055.7557", "4"],
"C[CH]CC>>C[CH]CC": ["2.60E+04", "2.5441", "35699.9998", "3"],
"C[CH]C(C)C>>CC[C](C)C": ["1.21E+04", "2.6807", "42436.9531", "2"],
"C[C](C)C>>[CH2]C(C)C": ["6.88E+03", "2.81", "36845.8848", "3"],
"CC[C](C)C>>C[CH]C(C)C": ["9.59E+01", "3.325", "48443.9065", "2"],
"C[C](C)C(C)C>>C[C](C)C(C)C": ["6.64E+08", "0.3851", "31056.1603", "1"]}
iso_alkyl_C4={"[CH2]CC>>[CH2]CC": ["7.9657", "3.3299", "33809.6058", "0.5"],
"C[CH]CC>>[CH2]CCC": ["4.9629", "3.4806", "34818.9541", "2"],
"CC[C](C)C>>[CH2]CC(C)C": ["0.29761", "3.8107", "34810.9306", "1"],
"[CH2]C(C)C>>[CH2]C(C)C": ["24.479", "3.2963", "33525.9297", "1"],
"C[CH]C(C)C>>[CH2]C(C)CC": ["12.31", "3.4288", "34532.6015", "2"],
"C[C](C)C(C)C>>[CH2]C(C)C(C)C": ["1.2944", "3.6955", "34854.4041", "2"],
"[CH2]C(C)(C)C>>[CH2]C(C)(C)C": ["23.03", "3.2426", "32798.7036", "0.5"],
"C[CH]C(C)(C)C>>[CH2]C(C)(C)CC": ["12.858", "3.394", "34577.768", "2"],
"C[C](C)C(C)(C)C>>[CH2]C(C)(C)C(C)C": ["3.0747", "3.6402", "35249.3105", "1"],
"[CH2]CCC>>C[CH]CC": ["56", "3.133", "31988.1189", "2"],
"C[CH]CCC>>C[CH]CCC": ["14.476", "3.2832", "33165.9628", "3"],
"CCC[C](C)C>>C[CH]CC(C)C": ["0.23508", "3.6211", "32912.7793", "2"],
"[CH2]C(C)CC>>C[CH]C(C)C": ["93.623", "3.0975", "31436.3349", "2"],
"C[CH]C(C)CC>>C[CH]C(C)CC": ["61.186", "3.0843", "32449.8937", "3"],
"CCC(C)[C](C)C>>C[CH]C(C)C(C)C": ["5.8139", "3.3024", "33180.2811", "2"],
"[CH2]C(C)(C)CC>>C[CH]C(C)(C)C": ["334.37", "2.9804", "31152.5814", "2"],
"C[CH]C(C)(C)CC>>C[CH]C(C)(C)CC": ["562", "2.926", "32597.7523", "4"],
"CCC(C)(C)[C](C)C>>C[CH]C(C)(C)C(C)C": ["88.101", "3.0265", "34092.1611", "2"],
"[CH2]CC(C)C>>CC[C](C)C": ["151.26", "2.9294", "30310.7014", "1"],
"C[CH]CC(C)C>>CCC[C](C)C": ["120.81", "2.9638", "31420.9536", "2"],
"C[C](C)CC(C)C>>C[C](C)CC(C)C": ["3.602", "3.2219", "31847.8049", "0.5"],
"[CH2]C(C)C(C)C>>C[C](C)C(C)C": ["98.359", "2.9783", "29391.555", "1"],
"C[CH]C(C)C(C)C>>CCC(C)[C](C)C": ["231.38", "2.844", "30553.1254", "2"],
"C[C](C)C(C)C(C)C>>C[C](C)C(C)C(C)C": ["51.059", "2.9627", "31514.0425", "0.5"],
"[CH2]C(C)(C)C(C)C>>C[C](C)C(C)(C)C": ["656.3", "2.7425", "29261.7065", "1"],
"C[CH]C(C)(C)C(C)C>>CCC(C)(C)[C](C)C": ["750.82", "2.7558", "31075.0089", "2"],
"C[C](C)C(C)(C)C(C)C>>C[C](C)C(C)(C)C(C)C": ["111.32", "3.0619", "32120.2643", "0.5"]}
iso_alkyl_C5={'[CH2]CCC>>[CH2]CCC': ['385.89', '2.5722', '18820.1719', '1'],
'[CH2]CC(C)C>>CCC(C)[CH2]': ['5008.7', '2.4234', '19205.1834', '4'],
'CCC(C)[CH2]>>[CH2]CC(C)C': ['787.27', '2.5586', '18352.3065', '2'],
'CC(C)C(C)[CH2]>>CC(C)C(C)[CH2]': ['576.59', '2.5762', '17453.4495', '2'],
'CCCC[CH2]>>C[CH]CCC': ['3479.3', '2.3601', '16593.992', '4'],
'CCC(C)C[CH2]>>C[CH]C(C)CC': ['5423.4', '2.3056', '16196.1381', '4'],
'CCCC(C)[CH2]>>C[CH]CC(C)C': ['6050.7', '2.2592', '16227.7565', '4'],
'CCC(C)C(C)[CH2]>>C[CH]C(C)C(C)C': ['1957.728203', '2.44677', '14629.54781', '4'],
'[CH2]CCC(C)C>>CCC[C](C)C': ['10507', '2.145', '14995.4103', '2'],
'[CH2]CC(C)C(C)C>>CCC(C)[C](C)C': ['4470.1', '2.2358', '13155.1155', '2'],
'[CH2]C(C)CC(C)C>>CC(C)C[C](C)C': ['114750', '1.9845', '14314.56', '2'],
'[CH2]C(C)C(C)C(C)C>>CC(C)C(C)[C](C)C': ['25799.23192', '2.07018', '11841.00941', '2'],
'CC([CH2])(C)CC(C)C>>CC(C)(C)C[C](C)C':['3.37E+04','2.0313','13384.887','2'],
'CCCC[CH]C>>CCCC[CH]C': ['1090.2', '2.4366', '17776.5534', '4'],
'CCC(C)C[CH]C>>C[CH]C(C)CCC': ['3670.4', '2.3478', '17052.9133', '8'],
'CCCC(C)[CH]C>>C[CH]CC(C)CC': ['2814.9', '2.3264', '16286.8592', '8'],
'C[CH]C(C)C(C)CC>>CCC(C)C(C)[CH]C': ['73.33441444', '2.75599', '15316.9799', '4'],
'CC(C)CC[CH]C>>C[C](C)CCCC': ['543.43', '2.5183', '15224.6523', '4'],
'CC(C)C(C)C[CH]C>>C[C](C)C(C)CCC': ['3152.5', '2.2853', '14190.3185', '4'],
'CC(C)CC(C)[CH]C>>C[C](C)CC(C)CC': ['7835.5', '2.1592', '14560.0568', '4'],
'CC(C)C(C)C(C)[CH]C>>C[C](C)C(C)C(C)CC': ['1270.111537', '2.3959', '11771.23882', '4'],
'C[C](C)CCC(C)C>>C[C](C)CCC(C)C': ['98.188', '2.4865', '14864.0615', '1'],
'C[C](C)CC(C)C(C)C>>CC(C)CC(C)[C](C)C': ['34.468', '2.6895', '13742.0205', '2'],
'CC(C)CC(C)[C](C)C>>C[C](C)CC(C)C(C)C': ['2406.6', '2.3998', '14533.015', '2'],
'C[C](C)C(C(C)C(C)C)C>>C[C](C)C(C(C)C(C)C)C': ['18.64224049', '3.04011', '10474.94851', '1.5'],
"CC([CH2])(C)CC(C)C>>CC(C)(C)C[C](C)C":["3.37E+04","2.0313","13384.887","2"]}
iso_alkyl_C6={"[CH2]CCCC>>[CH2]CCCC": ["169.34", "2.3917", "11842.1341", "1"],
"C[CH]CCCC>>[CH2]CCCCC": ["141.44", "2.4814", "13014.3662", "4"],
"CCCC[C](C)C>>[CH2]CCCC(C)C": ["2.2105", "2.773", "12868.3459", "1"],
"[CH2]C(C)CCC>>[CH2]CCC(C)C": ["762.95", "2.2666", "11317.7918", "2"],
"C[CH]C(C)CCC>>[CH2]CCC(C)CC": ["641.02", "2.2404", "12106.6897", "4"],
"CCCC(C)[C](C)C>>[CH2]CCC(C)C(C)C": ["44.512", "2.5151", "12858.9357", "2"],
"[CH2]CC(C)CC>>[CH2]CC(C)CC": ["250.69", "2.385", "11282.8328", "1"],
"C[CH]CC(C)CC>>[CH2]CC(C)CCC": ["433.75", "2.3994", "12420.6557", "4"],
"CCC(C)C[C](C)C>>[CH2]CC(C)CC(C)C": ["15.854", "2.6823", "12414.1972", "2"],
"[CH2]C(C)C(C)CC>>[CH2]CC(C)C(C)C": ["3817.509122", "2.127665678", "10736.71455", "2"],
"C[CH]C(C)C(C)CC>>[CH2]CC(C)C(C)CC": ["1030.877117", "2.251782048", "11408.97742", "4"],
"CCC(C)C(C)[C](C)C>>[CH2]CC(C)C(C)C(C)C": ["650.219975", "2.358321944", "13644.76056", "2"],
"[CH2]CCC(C)C>>[CH2]C(C)CCC": ["945.41", "2.336", "11790.6684", "4"],
"C[CH]CCC(C)C>>[CH2]C(C)CCCC": ["686.14", "2.4468", "12817.9306", "8"],
"C[C](C)CCC(C)C>>[CH2]C(C)CCC(C)C": ["61.212", "2.6953", "12782.7326", "4"],
"[CH2]C(C)CC(C)C>>[CH2]C(C)CC(C)C": ["440.79", "2.2966", "10309.4804", "3"],
"C[CH]C(C)CC(C)C>>[CH2]C(C)CC(C)CC": ["2437.7", "2.2142", "11796.9392", "8"],
"C[C](C)C(C)CC(C)C>>[CH2]C(C)CC(C)C(C)C": ["113.07", "2.4409", "11916.0577", "4"],
"[CH2]CC(C)C(C)C>>[CH2]C(C)C(C)CC": ["2914.2", "2.2736", "11167.5593", "4"],
"C[CH]CC(C)C(C)C>>[CH2]C(C)C(C)CCC": ["2113.3", "2.2561", "12354.7734", "8"],
"C[C](C)CC(C)C(C)C>>[CH2]C(C)C(C)CC(C)C": ["1723.7", "2.501", "12494.1755", "4"],
"[CH2]C(C)C(C)C(C)C>>[CH2]C(C)C(C)C(C)C": ["6807.873966", "1.924191833", "9657.663885", "1.5"],
"C[CH]C(C)C(C)C(C)C>>[CH2]C(C)C(C)C(C)CC": ["8240.988811", "1.889075109", "10924.53401", "2.666666667"],
"C[C](C)C(C)C(C)C(C)C>>[CH2]C(C)C(C)C(C)C(C)C": ["11.48379572", "2.824317797", "11003.70483", "2"],
"[CH2]CCCCC>>C[CH]CCCC": ["1596.4", "2.157", "9850.5662", "4"],
"C[CH]CCCCC>>C[CH]CCCCC": ["225.61", "2.3136", "10816.8211", "6"],
"CCCCC[C](C)C>>C[CH]CCCC(C)C": ["32.486", "2.6237", "10535.7557", "4"],
"[CH2]C(C)CCCC>>C[CH]CCC(C)C": ["408.38", "2.159", "8703.5756", "4"],
"C[CH]C(C)CCCC>>C[CH]CCC(C)CC": ["531.6", "2.0817", "9295.8624", "8"],
"CCCCC(C)[C](C)C>>C[CH]CCC(C)C(C)C": ["19.28", "2.3889", "9871.6538", "4"],
"[CH2]CC(C)CCC>>C[CH]CC(C)CC": ["3071.5", "2.084", "9426.7347", "4"],
"C[CH]CC(C)CCC>>C[CH]CC(C)CCC": ["1413.4", "2.1545", "10197.9463", "6"],
"CCCC(C)C[C](C)C>>C[CH]CC(C)CC(C)C": ["246.7", "2.4142", "10066.0814", "4"],
"[CH2]C(C)C(C)CCC>>C[CH]CC(C)C(C)C": ["6126.760232", "1.907518973", "8456.338041", "4"],
"C[CH]C(C)C(C)CCC>>C[CH]CC(C)C(C)CC": ["7172.552507", "1.846740338", "9449.776881", "8"],
"CCCC(C)C(C)[C](C)C>>C[CH]CC(C)C(C)C(C)C": ["15.43485396", "2.705408035", "8518.784814", "4"],
"[CH2]CCC(C)CC>>C[CH]C(C)CCC": ["525.49", "2.3025", "9207.9525", "4"],
"C[CH]CCC(C)CC>>C[CH]C(C)CCCC": ["264.93", "2.4466", "10173.7744", "8"],
"CCC(C)CC[C](C)C>>C[CH]C(C)CCC(C)C": ["18.918", "2.7274", "10156.3888", "4"],
"[CH2]C(C)CC(C)CC>>C[CH]C(C)CC(C)C": ["25477.25066", "1.733030271", "8357.5677", "4"],
"C[CH]C(C)CC(C)CC>>C[CH]C(C)CC(C)CC": ["3545.930603", "1.869513388", "8778.777288", "5"],
"CCC(C)CC(C)[C](C)C>>C[CH]C(C)CC(C)C(C)C": ["2753.72008", "1.884236464", "9516.447357", "4"],
"[CH2]CC(C)C(C)CC>>C[CH]C(C)C(C)CC": ["4565.063283", "2.070051997", "8789.42702", "4"],
"C[CH]CC(C)C(C)CC>>C[CH]C(C)C(C)CCC": ["7354.153622", "2.157061691", "9746.442335", "8"],
"CCC(C)C(C)C[C](C)C>>C[CH]C(C)C(C)CC(C)C": ["803.9119604", "2.053108949", "9261.79407", "4"],
"[CH2]C(C)C(C)C(C)CC>>C[CH]C(C)C(C)C(C)C": ["27703.27634", "1.888898159", "7740.457452", "2.5"],
"C[CH]C(C)C(C)C(C)CC>>C[CH]C(C)C(C)C(C)CC": ["18854.18673", "1.86632795", "8901.983456", "5"],
"CCC(C)C(C)C(C)[C](C)C>>C[CH]C(C)C(C)C(C)C(C)C": ["1758.999651", "2.108454751", "8516.899505", "2.666666667"],
"[CH2]CCCC(C)C>>CCCC[C](C)C": ["3034.6", "1.894", "8096.4855", "1"],
"C[CH]CCCC(C)C>>CCCCC[C](C)C": ["1092.7", "2.0893", "8901.4586", "4"],
"C[C](C)CCCC(C)C>>C[C](C)CCCC(C)C": ["35.701", "2.4336", "8424.9901", "1"],
"[CH2]C(C)CCC(C)C>>C[C](C)CCC(C)C": ["3381.7", "1.8389", "7158.7628", "2"],
"C[CH]C(C)CCC(C)C>>CCC(C)CC[C](C)C": ["2021.7", "1.8576", "7742.3815", "4"],
"C[C](C)C(C)CCC(C)C>>C[C](C)CCC(C)C(C)C": ["38.386", "2.1219", "8043.7605", "2"],
"[CH2]CC(C)CC(C)C>>CCC(C)C[C](C)C": ["129230", "1.5213", "7534.3201", "2"],
"C[CH]CC(C)CC(C)C>>CCCC(C)C[C](C)C": ["64255", "1.6202", "8072.6089", "4"],
"C[C](C)CC(C)CC(C)C>>C[C](C)CC(C)CC(C)C": ["630.02", "1.9939", "7987.5912", "1"],
"[CH2]C(C)C(C)CC(C)C>>C[C](C)CC(C)C(C)C": ["677850.0385", "1.370494313", "7068.336592", "2"],
"C[CH]C(C)C(C)CC(C)C>>CCC(C)C(C)C[C](C)C": ["11215.47108", "1.777309303", "7397.566665", "4"],
"C[C](C)C(C)C(C)CC(C)C>>C[C](C)CC(C)C(C)C(C)C": ["15110.2517", "1.608995699", "7905.560988", "2"],
"[CH2]CCC(C)C(C)C>>CCCC(C)[C](C)C": ["759.61", "2.1811", "6756.8076", "2"],
"C[CH]CCC(C)C(C)C>>CCCCC(C)[C](C)C": ["156.94", "2.33", "7525.8263", "4"],
"C[C](C)CCC(C)C(C)C>>C[C](C)C(C)CCC(C)C": ["6.3257", "2.6662", "7204.6856", "2"],
"[CH2]C(C)CC(C)C(C)C>>C[C](C)C(C)CC(C)C": ["8742.419439", "1.831503866", "6005.515405", "2"],
"C[CH]C(C)CC(C)C(C)C>>CCC(C)CC(C)[C](C)C": ["2808.232001", "1.926118106", "6077.549149", "4"],
"C[C](C)C(C)CC(C)C(C)C>>C[C](C)C(C)CC(C)C(C)C": ["6.376083328", "2.588413281", "6668.837413", "1.5"],
"[CH2]CC(C)C(C)C(C)C>>CCC(C)C(C)[C](C)C": ["27061.35738", "1.799329085", "6240.123948", "2"],
"C[CH]CC(C)C(C)C(C)C>>CCCC(C)C(C)[C](C)C": ["7325.110158", "1.959432713", "6414.224941", "4"],
"C[C](C)CC(C)C(C)C(C)C>>C[C](C)C(C)C(C)CC(C)C": ["1155.241161", "2.313275405", "5960.464215", "2"],
"[CH2]C(C)C(C)C(C)C(C)C>>C[C](C)C(C)C(C)C(C)C": ["109889.7926", "1.695503526", "5727.162076", "2"],
"C[CH]C(C)C(C)C(C)C(C)C>>CCC(C)C(C)C(C)[C](C)C": ["48225.55103", "1.765170019", "6848.283096", "2.666666667"],
"C[C](C)C(C)C(C)C(C)C(C)C>>C[C](C)C(C)C(C)C(C)C(C)C": ["61117438.02", "0.982902958", "9502.380039", "1.5"],
"CC([CH2])(C)CC(C)C>>CC(C)(C)CC([CH2])C":["1.93E+01","2.8642","8581.0262","4"]}
###-----------------Beta sicssion parameters----------------------------###
###-----Alkyls Beta scission decompositions, C-H or C-C bond breaking ----------------##
### units: kcal/mol,K,s####
bs_alkyl_CH={"[CH2]C>>[H]+C=C": ["9.75E+08", "1.50", "37.81", "1"],
"[CH2]CC>>[H]+C=CC": ["1.02E+09", "1.40", "35.38", "2"],
"[CH2]C(C)C>>[H]+C=C(C)C": ["7.59E+08", "1.30", "33.86", "1"],
"C[CH]C>>[H]+C=CC": ["3.19E+08", "1.64", "37.59", "2"],
"C[CH]CC>>[H]+CC=CC": ["6.71E+08", "1.43", "35.23", "2"],
"C[CH]C(C)C>>[H]+CC=C(C)C": ["3.48E+09", "1.17", "34.10", "2"],
"C[C](C)C>>[H]+C=C(C)C": ["7.48E+07", "1.68", "36.20", "1"],
"CC[C](C)C>>[H]+CC=C(C)C": ["4.14E+08", "1.37", "34.01", "2"],
"C[C](C)C(C)C>>[H]+CC(C)=C(C)C": ["1.77E+10", "0.93", "34.13", "1"]}
bs_alkyl_CC={"[CH2]CC>>[CH3]+C=C": ["5.15E+11", "0.80", "30.88", "1"],
"[CH2]CCC>>[CH2]C+C=C": ["1.81E+12", "0.50", "28.75", "1"],
"[CH2]CC(C)C>>C[CH]C+C=C": ["2.26E+13", "0.15", "26.85", "1"],
"[CH2]CC(C)(C)C>>C[C](C)C+C=C": ["5.28E+15", "-0.36", "24.72", "1"],
"C[CH]CC>>[CH3]+C=CC": ["1.57E+11", "0.89", "30.47", "2"],
"C[CH]CCC>>[CH2]C+C=CC": ["7.12E+11", "0.60", "29.14", "2"],
"C[CH]CC(C)C>>C[CH]C+C=CC": ["7.29E+12", "0.18", "27.04", "2"],
"C[CH]CC(C)(C)C>>C[C](C)C+C=CC": ["5.19E+14", "-0.12", "24.36", "2"],
"CC[C](C)C>>[CH3]+C=C(C)C": ["6.43E+10", "1.03", "29.17", "1"],
"CCC[C](C)C>>[CH2]C+C=C(C)C": ["7.37E+10", "0.77", "27.79", "1"],
"C[C](C)CC(C)C>>C[CH]C+C=C(C)C": ["2.59E+12", "0.38", "26.75", "1"],
"C[C](C)CC(C)(C)C>>C[C](C)C+C=C(C)C": ["1.20E+15", "-0.14", "24.23", "1"],
"[CH2]C(C)C>>[CH3]+C=CC": ["4.16E+12", "0.50", "30.92", "2"],
"[CH2]C(C)CC>>[CH2]C+C=CC": ["2.56E+13", "0.30", "28.30", "1"],
"[CH2]C(C)C(C)C>>C[CH]C+C=CC": ["5.79E+12", "0.16", "25.07", "1"],
"[CH2]C(C)C(C)(C)C>>C[C](C)C+C=CC": ["1.85E+13", "0.01", "22.47", "1"],
"C[CH]C(C)C>>[CH3]+CC=CC": ["1.57E+10", "1.47", "30.52", "4"],
"C[CH]C(C)CC>>[CH2]C+CC=CC": ["9.39E+13", "0.10", "28.65", "2"],
"C[CH]C(C)C(C)C>>C[CH]C+CC=CC": ["8.49E+13", "-0.06", "25.64", "2"],
"C[CH]C(C)C(C)(C)C>>C[C](C)C+CC=CC": ["8.56E+14", "-0.31", "23.18", "2"],
"C[C](C)C(C)C>>[CH3]+CC=C(C)C": ["1.27E+10", "1.62", "29.40", "2"],
"CCC(C)[C](C)C>>[CH2]C+CC=C(C)C": ["9.66E+12", "0.12", "28.31", "1"],
"C[C](C)C(C)C(C)C>>C[CH]C+CC=C(C)C": ["6.53E+13", "-0.05", "25.66", "1"],
"C[C](C)C(C)C(C)(C)C>>C[C](C)C+CC=C(C)C": ["1.90E+16", "-0.40", "22.69", "1"],
"[CH2]C(C)(C)C>>[CH3]+C=C(C)C": ["9.49E+12", "0.25", "30.72", "1"],
"[CH2]C(C)(C)CC>>[CH2]C+C=C(C)C": ["7.73E+11", "0.65", "26.58", "1"],
"[CH2]C(C)(C)C(C)C>>C[CH]C+C=C(C)C": ["5.27E+12", "0.30", "24.08", "1"],
"[CH2]C(C)(C)C(C)(C)C>>C[C](C)C+C=C(C)C": ["6.38E+13", "0.20", "20.60", "1"],
"C[CH]C(C)(C)C>>[CH3]+CC=C(C)C": ["1.63E+13", "0.30", "31.08", "2"],
"C[CH]C(C)(C)CC>>[CH2]C+CC=C(C)C": ["1.88E+15", "-0.01", "27.70", "2"],
"C[CH]C(C)(C)C(C)C>>C[CH]C+CC=C(C)C": ["4.78E+14", "-0.06", "24.43", "2"],
"C[CH]C(C)(C)C(C)(C)C>>C[C](C)C+CC=C(C)C": ["4.48E+13", "-0.13", "20.58", "2"],
"C[C](C)C(C)(C)C>>[CH3]+CC(C)=C(C)C": ["1.37E+13", "0.29", "30.77", "1"],
"CCC(C)(C)[C](C)C>>[CH2]C+CC(C)=C(C)C": ["8.73E+15", "-0.46", "28.21", "1"],
"C[C](C)C(C)(C)C(C)C>>C[CH]C+CC(C)=C(C)C": ["3.12E+12", "0.60", "25.33", "1"],
"C[C](C)C(C)(C)C(C)(C)C>>C[C](C)C+CC(C)=C(C)C": ["1.23E+16", "-0.32", "20.36", "1"]}
###-----------------H-abstraction parameters----------------------------###
###----- H-abstraction of alkanes by H atom, or alkyl (CH) radicals ----------------##
### units: kcal/mol,K,s####
habs_H={"C+[H]>>[CH3]+[HH]": ["2.71E+06", "2.4161", "10.34", "4"],
"CC+[H]>>[CH2]C+[HH]": ["4.85E+06", "2.3356", "7.33", "6"],
"CCC+[H]>>C[CH]C+[HH]": ["5.81E+06", "2.1737", "5.06", "2"],
"CC(C)C+[H]>>C[C](C)C+[HH]": ["1.42E+07", "1.9767", "3.36", "1"]}
habs_C={"C+[CH3]>>[CH3]+C": ["3.89E-01", "3.90", "11.48", "4"],
"C+[CH2]C>>[CH3]+CC": ["2.06E-01", "4.05", "13.21", "8"],
"C+C[CH]C>>[CH3]+CCC": ["1.88E-02", "4.21", "14.10", "4"],
"C+C[C](C)C>>[CH3]+CC(C)C": ["0.0083495", "4.3465", "13.87", "4"],
"CC+[CH3]>>[CH2]C+C": ["4.86E-01", "3.97", "10.74", "12"],
"CC+[CH2]C>>[CH2]C+CC": ["4.96E-01", "3.97", "10.80", "12"],
"CC+C[CH]C>>[CH2]C+CCC": ["2.98E-02", "4.17", "11.40", "6"],
"CC+C[C](C)C>>[CH2]C+CC(C)C": ["8.28E-03", "4.38", "10.96", "6"],
"CCC+[CH3]>>C[CH]C+C": ["6.17E+00", "3.56", "7.64", "4"],
"CCC+[CH2]C>>C[CH]C+CC": ["4.69E-01", "3.82", "8.81", "4"],
"CCC+C[CH]C>>C[CH]C+CCC": ["1.86E-02", "4.06", "9.47", "0.5"],
"CCC+C[C](C)C>>C[CH]C+CC(C)C": ["3.55E-03", "4.30", "8.66", "2"],
"CC(C)C+[CH3]>>C[C](C)C+C": ["2.18E+01", "3.32", "6.35", "2"],
"CC(C)C+[CH2]C>>C[C](C)C+CC": ["1.32E+00", "3.62", "7.32", "2"],
"CC(C)C+C[CH]C>>C[C](C)C+CCC": ["2.46E-02", "3.92", "7.69", "1"],
"CC(C)C+C[C](C)C>>C[C](C)C+CC(C)C": ["1.50E-03", "4.1861", "6.71", "0.5"]}
###-----------------Recombination parameters----------------------------###
###----- Recombination of alkyl radicals ----------------##
### units: kcal/mol,K,s####
### rates from: 10.1039/B515914H and 10.1021/jp0508608
recomb={"[H]+[CH3]>>C":["6.92E+13","0.18","0"],
"[H]+[CH2]C>>CC":["5.44E+13","0.16","0"],
"[H]+[CH](C)C>>CCC":["1.66E+13","0.22","0"],
"[H]+[C](C)(C)C>>C(C)(C)C":["5.2E+12","0.28","0"],
"[CH3]+[CH3]>>CC":["9.45E+14","-0.538","-135.116"],
"[CH3]+[CH2]C>>CCC":["1.23E+15","-0.562","-20.4661"],
"[CH3]+[CH](C)C>>CC(C)C":["3.21E+14","-0.474","194.1299"],
"[CH3]+[C](C)(C)C>>C(C)(C)(C)C":["6.98E+14","-0.673","146.6406"],
"[CH2]C+[CH2]C>>CCCC":["8.73E+14","-0.699","3.1792"],
"[CH2]C+[CH](C)C>>CCC(C)C":["3.23E+14","-0.596","319.907"],
"[CH2]C+[C](C)(C)C>>C(C)(C)(C)CC":["1.68E+15","-0.892","145.2497"],
"[CH](C)C+[CH](C) C>>CC(C)C(C)C":["5.89E+14","-0.892","262.284"],
"[CH](C)C+[C](C)(C)C>>CC(C)(C)C(C)C":["5.82E+15","-1.17","129.155"],
"[C](C)(C)C+[C](C)(C)C>>C(C)(C)(C)C(C)(C)C":["1.37E+14","-0.918","695.45"]}
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