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Commit b68ee131 authored by CitrangoloDestro Fabiola's avatar CitrangoloDestro Fabiola
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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"]}
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