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Buras
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Corrected degeneracy of Chlorine H-abstraction training reactions.
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‎input/kinetics/families/H_Abstraction/training/reactions.py‎

Lines changed: 41 additions & 41 deletions
Original file line numberDiff line numberDiff line change
@@ -2918,7 +2918,7 @@
29182918
entry(
29192919
index = 1233,
29202920
label = "Cl + CH4b <=> HCl + CH3_p23",
2921-
degeneracy = 1.0,
2921+
degeneracy = 4,
29222922
kinetics = Arrhenius(
29232923
A = (1.36534e-19, 'cm^3/(molecule*s)'),
29242924
n = 2.6,
@@ -2938,7 +2938,7 @@
29382938
entry(
29392939
index = 1234,
29402940
label = "Cl + C2H6 <=> HCl + C2H5",
2941-
degeneracy = 1.0,
2941+
degeneracy = 6,
29422942
kinetics = Arrhenius(
29432943
A = (7.23e-13, 'cm^3/(molecule*s)'),
29442944
n = 0.7,
@@ -2958,7 +2958,7 @@
29582958
entry(
29592959
index = 1235,
29602960
label = "Cl + C3H8b <=> HCl + C3H7-2",
2961-
degeneracy = 1.0,
2961+
degeneracy = 6,
29622962
kinetics = Arrhenius(
29632963
A = (8.26e-11, 'cm^3/(molecule*s)'),
29642964
n = 0,
@@ -2977,7 +2977,7 @@
29772977
entry(
29782978
index = 1236,
29792979
label = "Cl + C3H8 <=> HCl + C3H7",
2980-
degeneracy = 1.0,
2980+
degeneracy = 2,
29812981
kinetics = Arrhenius(
29822982
A = (6.02e-11, 'cm^3/(molecule*s)'),
29832983
n = 0,
@@ -2996,7 +2996,7 @@
29962996
entry(
29972997
index = 1237,
29982998
label = "Cl + C4H10 <=> HCl + C4H9",
2999-
degeneracy = 1.0,
2999+
degeneracy = 6,
30003000
kinetics = Arrhenius(
30013001
A = (9.02e-11, 'cm^3/(molecule*s)'),
30023002
n = 0,
@@ -3015,7 +3015,7 @@
30153015
entry(
30163016
index = 1238,
30173017
label = "Cl + C4H10b <=> HCl + C4H9-2",
3018-
degeneracy = 1.0,
3018+
degeneracy = 4,
30193019
kinetics = Arrhenius(
30203020
A = (1.21e-10, 'cm^3/(molecule*s)'),
30213021
n = 0,
@@ -3034,7 +3034,7 @@
30343034
entry(
30353035
index = 1239,
30363036
label = "Cl + CH2O <=> HCl + HCO_r3",
3037-
degeneracy = 1.0,
3037+
degeneracy = 2,
30383038
kinetics = Arrhenius(
30393039
A = (8.1e-11, 'cm^3/(molecule*s)'),
30403040
n = 0,
@@ -3053,7 +3053,7 @@
30533053
entry(
30543054
index = 1240,
30553055
label = "Cl + C2H4O <=> HCl + C2H3O",
3056-
degeneracy = 1.0,
3056+
degeneracy = 1,
30573057
kinetics = Arrhenius(A=(8e-11, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')),
30583058
rank = 1,
30593059
shortDesc = u"""Cl + CH3CHO <=> HCl + CH3CO""",
@@ -3067,7 +3067,7 @@
30673067
entry(
30683068
index = 1241,
30693069
label = "Cl + C3H6O-3 <=> HCl + C3H5O-3",
3070-
degeneracy = 1.0,
3070+
degeneracy = 6,
30713071
kinetics = Arrhenius(
30723072
A = (1.5e-11, 'cm^3/(molecule*s)'),
30733073
n = 0,
@@ -3086,7 +3086,7 @@
30863086
entry(
30873087
index = 1242,
30883088
label = "Cl + CH4O <=> HCl + CH3O",
3089-
degeneracy = 1.0,
3089+
degeneracy = 3,
30903090
kinetics = Arrhenius(
30913091
A = (7.1e-11, 'cm^3/(molecule*s)'),
30923092
n = 0,
@@ -3105,7 +3105,7 @@
31053105
entry(
31063106
index = 1243,
31073107
label = "Cl + CH4O-2 <=> HCl + CH3O-2",
3108-
degeneracy = 1.0,
3108+
degeneracy = 1,
31093109
kinetics = Arrhenius(
31103110
A = (9.65431e-19, 'cm^3/(molecule*s)'),
31113111
n = 2.5,
@@ -3125,7 +3125,7 @@
31253125
entry(
31263126
index = 1244,
31273127
label = "Cl + C2H6O <=> HCl + C2H5O",
3128-
degeneracy = 1.0,
3128+
degeneracy = 2,
31293129
kinetics = Arrhenius(
31303130
A = (1.44e-10, 'cm^3/(molecule*s)'),
31313131
n = -0.089,
@@ -3145,7 +3145,7 @@
31453145
entry(
31463146
index = 1245,
31473147
label = "Cl + C2H6O-2 <=> HCl + C2H5O-2",
3148-
degeneracy = 1.0,
3148+
degeneracy = 3,
31493149
kinetics = Arrhenius(
31503150
A = (1.13e-13, 'cm^3/(molecule*s)'),
31513151
n = 0.7494,
@@ -3165,7 +3165,7 @@
31653165
entry(
31663166
index = 1246,
31673167
label = "Cl + H2O <=> HCl + OH",
3168-
degeneracy = 1.0,
3168+
degeneracy = 2,
31693169
kinetics = Arrhenius(
31703170
A = (2.79e-11, 'cm^3/(molecule*s)'),
31713171
n = 0,
@@ -3185,7 +3185,7 @@
31853185
entry(
31863186
index = 1247,
31873187
label = "Cl + H2O2 <=> HCl + HO2_r3",
3188-
degeneracy = 1.0,
3188+
degeneracy = 2,
31893189
kinetics = Arrhenius(
31903190
A = (1.1e-11, 'cm^3/(molecule*s)'),
31913191
n = 0,
@@ -3205,7 +3205,7 @@
32053205
entry(
32063206
index = 1248,
32073207
label = "Cl + H2 <=> HCl + H",
3208-
degeneracy = 1.0,
3208+
degeneracy = 2,
32093209
kinetics = Arrhenius(
32103210
A = (4.59e-16, 'cm^3/(molecule*s)'),
32113211
n = 1.588,
@@ -3225,7 +3225,7 @@
32253225
entry(
32263226
index = 1249,
32273227
label = "Cl + C5H10O2 <=> HCl + C5H9O2",
3228-
degeneracy = 1.0,
3228+
degeneracy = 3,
32293229
kinetics = Arrhenius(
32303230
A = (1.24e-11, 'cm^3/(molecule*s)'),
32313231
n = 0,
@@ -3245,7 +3245,7 @@
32453245
entry(
32463246
index = 1250,
32473247
label = "Cl + C5H10O2-2 <=> HCl + C5H9O2-2",
3248-
degeneracy = 1.0,
3248+
degeneracy = 2,
32493249
kinetics = Arrhenius(
32503250
A = (3.32e-10, 'cm^3/(molecule*s)'),
32513251
n = 0,
@@ -3265,7 +3265,7 @@
32653265
entry(
32663266
index = 1251,
32673267
label = "Cl + C5H10O2-3 <=> HCl + C5H9O2-3",
3268-
degeneracy = 1.0,
3268+
degeneracy = 2,
32693269
kinetics = Arrhenius(
32703270
A = (1.05e-11, 'cm^3/(molecule*s)'),
32713271
n = 0,
@@ -3285,7 +3285,7 @@
32853285
entry(
32863286
index = 1252,
32873287
label = "Cl + C5H12-2 <=> HCl + C5H11",
3288-
degeneracy = 1.0,
3288+
degeneracy = 12,
32893289
kinetics = Arrhenius(
32903290
A = (2.79e-10, 'cm^3/(molecule*s)'),
32913291
n = 0,
@@ -3305,7 +3305,7 @@
33053305
entry(
33063306
index = 1253,
33073307
label = "Cl + C3H4-1 <=> HCl + C3H3",
3308-
degeneracy = 1.0,
3308+
degeneracy = 4,
33093309
kinetics = Arrhenius(
33103310
A = (1.40759e-16, 'cm^3/(molecule*s)'),
33113311
n = 2,
@@ -3325,7 +3325,7 @@
33253325
entry(
33263326
index = 1254,
33273327
label = "Cl + C5H10 <=> HCl + C5H9",
3328-
degeneracy = 1.0,
3328+
degeneracy = 10,
33293329
kinetics = Arrhenius(
33303330
A = (4.87e-10, 'cm^3/(molecule*s)'),
33313331
n = 0,
@@ -3345,7 +3345,7 @@
33453345
entry(
33463346
index = 1255,
33473347
label = "Cl + C4H8-8 <=> HCl + C4H7-6",
3348-
degeneracy = 1.0,
3348+
degeneracy = 8,
33493349
kinetics = Arrhenius(
33503350
A = (4.25e-10, 'cm^3/(molecule*s)'),
33513351
n = 0,
@@ -3365,7 +3365,7 @@
33653365
entry(
33663366
index = 1256,
33673367
label = "Cl + C4H8O2 <=> HCl + C4H7O2",
3368-
degeneracy = 1.0,
3368+
degeneracy = 8,
33693369
kinetics = Arrhenius(
33703370
A = (2.27e-10, 'cm^3/(molecule*s)'),
33713371
n = 0,
@@ -3385,7 +3385,7 @@
33853385
entry(
33863386
index = 1257,
33873387
label = "Cl + C6H12O2 <=> HCl + C6H11O2",
3388-
degeneracy = 1.0,
3388+
degeneracy = 3,
33893389
kinetics = Arrhenius(
33903390
A = (1.32e-11, 'cm^3/(molecule*s)'),
33913391
n = 0,
@@ -3405,7 +3405,7 @@
34053405
entry(
34063406
index = 1258,
34073407
label = "Cl + C6H12O2-2 <=> HCl + C6H11O2-2",
3408-
degeneracy = 1.0,
3408+
degeneracy = 2,
34093409
kinetics = Arrhenius(
34103410
A = (3.32e-11, 'cm^3/(molecule*s)'),
34113411
n = 0,
@@ -3425,7 +3425,7 @@
34253425
entry(
34263426
index = 1259,
34273427
label = "Cl + C6H12O2-3 <=> HCl + C6H11O2-3",
3428-
degeneracy = 1.0,
3428+
degeneracy = 2,
34293429
kinetics = Arrhenius(
34303430
A = (2.62e-11, 'cm^3/(molecule*s)'),
34313431
n = 0,
@@ -3445,7 +3445,7 @@
34453445
entry(
34463446
index = 1260,
34473447
label = "Cl + C6H12O2-4 <=> HCl + C6H11O2-4",
3448-
degeneracy = 1.0,
3448+
degeneracy = 2,
34493449
kinetics = Arrhenius(
34503450
A = (1.66e-12, 'cm^3/(molecule*s)'),
34513451
n = 0,
@@ -3465,7 +3465,7 @@
34653465
entry(
34663466
index = 1261,
34673467
label = "Cl + C2H6O-3 <=> HCl + C2H5O-3",
3468-
degeneracy = 1.0,
3468+
degeneracy = 6,
34693469
kinetics = Arrhenius(A=(1.76e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')),
34703470
rank = 1,
34713471
shortDesc = u"""Cl + CH3OCH3 <=> HCl + CH3OCH2""",
@@ -3480,7 +3480,7 @@
34803480
entry(
34813481
index = 1262,
34823482
label = "Cl + C3H6 <=> HCl + C3H5",
3483-
degeneracy = 1.0,
3483+
degeneracy = 3,
34843484
kinetics = Arrhenius(
34853485
A = (4.9e-11, 'cm^3/(molecule*s)'),
34863486
n = 0,
@@ -3500,7 +3500,7 @@
35003500
entry(
35013501
index = 1263,
35023502
label = "Cl + C6H12 <=> HCl + C6H11",
3503-
degeneracy = 1.0,
3503+
degeneracy = 12,
35043504
kinetics = Arrhenius(A=(2.41e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')),
35053505
rank = 1,
35063506
shortDesc = u"""Cl + cC6H12 <=> HCl + cC6H11""",
@@ -3515,7 +3515,7 @@
35153515
entry(
35163516
index = 1264,
35173517
label = "Cl + C7H8 <=> HCl + C7H7",
3518-
degeneracy = 1.0,
3518+
degeneracy = 3,
35193519
kinetics = Arrhenius(
35203520
A = (1.59e-12, 'cm^3/(molecule*s)'),
35213521
n = 1.073,
@@ -3535,7 +3535,7 @@
35353535
entry(
35363536
index = 1265,
35373537
label = "Cl + C7H8-2 <=> HCl + C7H7-2",
3538-
degeneracy = 1.0,
3538+
degeneracy = 2,
35393539
kinetics = Arrhenius(
35403540
A = (6.88e-45, 'cm^3/(molecule*s)'),
35413541
n = 10.876,
@@ -3555,7 +3555,7 @@
35553555
entry(
35563556
index = 1266,
35573557
label = "Cl + C7H8-3 <=> HCl + C7H7-3",
3558-
degeneracy = 1.0,
3558+
degeneracy = 2,
35593559
kinetics = Arrhenius(
35603560
A = (4.98e-43, 'cm^3/(molecule*s)'),
35613561
n = 10.407,
@@ -3575,7 +3575,7 @@
35753575
entry(
35763576
index = 1267,
35773577
label = "Cl + C7H8-4 <=> HCl + C7H7-4",
3578-
degeneracy = 1.0,
3578+
degeneracy = 1,
35793579
kinetics = Arrhenius(
35803580
A = (1.75e-27, 'cm^3/(molecule*s)'),
35813581
n = 5.626,
@@ -3595,7 +3595,7 @@
35953595
entry(
35963596
index = 1268,
35973597
label = "Cl + iC4H10 <=> HCl + C4H9-3",
3598-
degeneracy = 1.0,
3598+
degeneracy = 9,
35993599
kinetics = Arrhenius(
36003600
A = (1.94e-10, 'cm^3/(molecule*s)'),
36013601
n = 0,
@@ -3615,7 +3615,7 @@
36153615
entry(
36163616
index = 1269,
36173617
label = "Cl + iC4H10b <=> HCl + C4H9-4",
3618-
degeneracy = 1.0,
3618+
degeneracy = 1,
36193619
kinetics = Arrhenius(
36203620
A = (2.82e-11, 'cm^3/(molecule*s)'),
36213621
n = 0,
@@ -3635,7 +3635,7 @@
36353635
entry(
36363636
index = 1270,
36373637
label = "Cl + C3H6-4 <=> HCl + C3H5-3",
3638-
degeneracy = 1.0,
3638+
degeneracy = 6,
36393639
kinetics = Arrhenius(
36403640
A = (8.97e-11, 'cm^3/(molecule*s)'),
36413641
n = 0,
@@ -3655,7 +3655,7 @@
36553655
entry(
36563656
index = 1271,
36573657
label = "Cl + C3H4 <=> HCl + C3H3-2",
3658-
degeneracy = 1.0,
3658+
degeneracy = 3,
36593659
kinetics = Arrhenius(
36603660
A = (1.41e-17, 'cm^3/(molecule*s)'),
36613661
n = 2,
@@ -3675,7 +3675,7 @@
36753675
entry(
36763676
index = 1272,
36773677
label = "Cl + C2H4 <=> HCl + C2H3",
3678-
degeneracy = 1.0,
3678+
degeneracy = 4,
36793679
kinetics = Arrhenius(
36803680
A = (6.19e-11, 'cm^3/(molecule*s)'),
36813681
n = 0,
@@ -3695,7 +3695,7 @@
36953695
entry(
36963696
index = 1273,
36973697
label = "Cl + C6H6 <=> HCl + C6H5",
3698-
degeneracy = 1.0,
3698+
degeneracy = 6,
36993699
kinetics = Arrhenius(
37003700
A = (6.1e-11, 'cm^3/(molecule*s)'),
37013701
n = 0,

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