diff --git a/input/kinetics/families/intra_substitutionS_isomerization/groups.py b/input/kinetics/families/intra_substitutionS_isomerization/groups.py index 4f88e7665b..bc040456af 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/groups.py @@ -325,7 +325,7 @@ entry( index = 23, label = "CJ", - group = "OR{CsJ, CdsJ, CdsJ-2}", + group = "OR{CsJ, CdsJ}", kinetics = None, ) @@ -390,79 +390,6 @@ kinetics = None, ) -entry( - index = 29, - label = "CdsJ-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 R u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 30, - label = "CdsJ_C-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 31, - label = "CdsJ_C-Cs2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 32, - label = "CdsJ_C-Ss2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 33, - label = "CdsJ_C-Cd2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 34, - label = "CdsJ_S-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - entry( index = 35, label = "CsJ", @@ -528,149 +455,6 @@ kinetics = None, ) -entry( - index = 40, - label = "CsJ-CsSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 41, - label = "CsJ-CsSsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 42, - label = "CsJ-CsCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 43, - label = "CsJ-CsOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 44, - label = "CsJ-CsOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 45, - label = "CsJ-CsCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 46, - label = "CsJ-CsOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 47, - label = "CsJ-CsCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 48, - label = "CsJ-CsOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 49, - label = "CsJ-CsCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 50, - label = "CsJ-CsTwoDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - entry( index = 51, label = "CsJ-Cd", @@ -762,110 +546,6 @@ kinetics = None, ) -entry( - index = 58, - label = "CsJ-CdOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 59, - label = "CsJ-CdOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 60, - label = "CsJ-CdCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 61, - label = "CsJ-CdOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 62, - label = "CsJ-CdCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 63, - label = "CsJ-CdOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 64, - label = "CsJ-CdCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 65, - label = "CsJ-CdTwoDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - entry( index = 66, label = "CsJ-Ss", @@ -958,147 +638,56 @@ ) entry( - index = 73, - label = "CsJ-SsOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 74, - label = "CsJ-SsOneDeH", + index = 80, + label = "SJ", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} +1 *3 S u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 75, - label = "CsJ-SsCdH", + index = 81, + label = "SsJ", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} +1 *3 Ss u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 76, - label = "CsJ-SsOneDeCs", + index = 82, + label = "SsJ-Cs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} +1 *3 Ss u1 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 77, - label = "CsJ-SsCdCs", + index = 83, + label = "SsJ-Ss", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Ss u1 {2,S} 2 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 78, - label = "CsJ-SsOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 79, - label = "CsJ-SsCdSs", + index = 84, + label = "SsJ-OneDe", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 80, - label = "SJ", - group = -""" -1 *3 S u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 81, - label = "SsJ", - group = -""" -1 *3 Ss u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 82, - label = "SsJ-Cs", - group = -""" -1 *3 Ss u1 {2,S} -2 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 83, - label = "SsJ-Ss", - group = -""" -1 *3 Ss u1 {2,S} -2 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 84, - label = "SsJ-OneDe", - group = -""" -1 *3 Ss u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 Ss u1 {2,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) @@ -1115,799 +704,6 @@ kinetics = None, ) -entry( - index = 86, - label = "CJ-3", - group = "OR{CsJ-3, CdsJ-3, CdsJ-3-2}", - kinetics = None, -) - -entry( - index = 87, - label = "CdsJ-3", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 88, - label = "CdsJ-3-H", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 89, - label = "CdsJ-3-Cs", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 90, - label = "CdsJ-3-Ss", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 91, - label = "CdsJ-3-Cd", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 92, - label = "CdsJ-3-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 R u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 93, - label = "CdsJ_C-3-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 94, - label = "CdsJ_C-3-Cs2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 95, - label = "CdsJ_C-3-Ss2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 96, - label = "CdsJ_C-3-Cd2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 97, - label = "CdsJ_S-3-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 98, - label = "CsJ-3", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 99, - label = "CsJ-3-Cs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 100, - label = "CsJ-3-CsHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 101, - label = "CsJ-3-CsCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 102, - label = "CsJ-3-CsCsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 103, - label = "CsJ-3-CsSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 104, - label = "CsJ-3-CsSsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 105, - label = "CsJ-3-CsCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 106, - label = "CsJ-3-CsOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 107, - label = "CsJ-3-CsOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 108, - label = "CsJ-3-CsCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 109, - label = "CsJ-3-CsOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 110, - label = "CsJ-3-CsCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 111, - label = "CsJ-3-CsOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 112, - label = "CsJ-3-CsCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 113, - label = "CsJ-3-CsTwoDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 114, - label = "CsJ-3-Cd", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 115, - label = "CsJ-3-CdHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 116, - label = "CsJ-3-CdCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 117, - label = "CsJ-3-CdCsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 118, - label = "CsJ-3-CdSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 119, - label = "CsJ-3-CdSsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 120, - label = "CsJ-3-CdCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 121, - label = "CsJ-3-CdOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 122, - label = "CsJ-3-CdOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 123, - label = "CsJ-3-CdCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 124, - label = "CsJ-3-CdOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 125, - label = "CsJ-3-CdCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 126, - label = "CsJ-3-CdOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 127, - label = "CsJ-3-CdCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 128, - label = "CsJ-3-CdTwoDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 129, - label = "CsJ-3-Ss", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 130, - label = "CsJ-3-SsHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 131, - label = "CsJ-3-SsCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 132, - label = "CsJ-3-SsCsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 133, - label = "CsJ-3-SsSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 134, - label = "CsJ-3-SsSsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 135, - label = "CsJ-3-SsCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 136, - label = "CsJ-3-SsOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 137, - label = "CsJ-3-SsOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 138, - label = "CsJ-3-SsCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 139, - label = "CsJ-3-SsOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 140, - label = "CsJ-3-SsCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 141, - label = "CsJ-3-SsOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 142, - label = "CsJ-3-SsCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 143, - label = "SJ-3", - group = -""" -1 *3 S u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 144, - label = "SsJ-3", - group = -""" -1 *3 Ss u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 145, - label = "SsJ-3-Cs", - group = -""" -1 *3 Ss u1 {2,S} -2 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 146, - label = "SsJ-3-Ss", - group = -""" -1 *3 Ss u1 {2,S} -2 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 147, - label = "SsJ-3-OneDe", - group = -""" -1 *3 Ss u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 148, - label = "SsJ-3-Cd", - group = -""" -1 *3 Ss u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} -""", - kinetics = None, -) - entry( index = 149, label = "S-HC", @@ -2538,28 +1334,11 @@ L4: CdsJ-Cs L4: CdsJ-Ss L4: CdsJ-Cd - L3: CdsJ-2 - L4: CdsJ_C-2 - L5: CdsJ_C-Cs2 - L5: CdsJ_C-Ss2 - L5: CdsJ_C-Cd2 - L4: CdsJ_S-2 L3: CsJ L4: CsJ-Cs L5: CsJ-CsHH L5: CsJ-CsCsH L5: CsJ-CsCsCs - L5: CsJ-CsSsH - L5: CsJ-CsSsSs - L5: CsJ-CsCsSs - L5: CsJ-CsOneDe - L6: CsJ-CsOneDeH - L7: CsJ-CsCdH - L6: CsJ-CsOneDeCs - L7: CsJ-CsCdCs - L6: CsJ-CsOneDeSs - L7: CsJ-CsCdSs - L5: CsJ-CsTwoDe L4: CsJ-Cd L5: CsJ-CdHH L5: CsJ-CdCsH @@ -2567,14 +1346,6 @@ L5: CsJ-CdSsH L5: CsJ-CdSsSs L5: CsJ-CdCsSs - L5: CsJ-CdOneDe - L6: CsJ-CdOneDeH - L7: CsJ-CdCdH - L6: CsJ-CdOneDeCs - L7: CsJ-CdCdCs - L6: CsJ-CdOneDeSs - L7: CsJ-CdCdSs - L5: CsJ-CdTwoDe L4: CsJ-Ss L5: CsJ-SsHH L5: CsJ-SsCsH @@ -2582,82 +1353,12 @@ L5: CsJ-SsSsH L5: CsJ-SsSsSs L5: CsJ-SsCsSs - L5: CsJ-SsOneDe - L6: CsJ-SsOneDeH - L7: CsJ-SsCdH - L6: CsJ-SsOneDeCs - L7: CsJ-SsCdCs - L6: CsJ-SsOneDeSs - L7: CsJ-SsCdSs L2: SJ L3: SsJ L4: SsJ-Cs L4: SsJ-Ss L4: SsJ-OneDe L5: SsJ-Cd - L2: CJ-3 - L3: CdsJ-3 - L4: CdsJ-3-H - L4: CdsJ-3-Cs - L4: CdsJ-3-Ss - L4: CdsJ-3-Cd - L3: CdsJ-3-2 - L4: CdsJ_C-3-2 - L5: CdsJ_C-3-Cs2 - L5: CdsJ_C-3-Ss2 - L5: CdsJ_C-3-Cd2 - L4: CdsJ_S-3-2 - L3: CsJ-3 - L4: CsJ-3-Cs - L5: CsJ-3-CsHH - L5: CsJ-3-CsCsH - L5: CsJ-3-CsCsCs - L5: CsJ-3-CsSsH - L5: CsJ-3-CsSsSs - L5: CsJ-3-CsCsSs - L5: CsJ-3-CsOneDe - L6: CsJ-3-CsOneDeH - L7: CsJ-3-CsCdH - L6: CsJ-3-CsOneDeCs - L7: CsJ-3-CsCdCs - L6: CsJ-3-CsOneDeSs - L7: CsJ-3-CsCdSs - L5: CsJ-3-CsTwoDe - L4: CsJ-3-Cd - L5: CsJ-3-CdHH - L5: CsJ-3-CdCsH - L5: CsJ-3-CdCsCs - L5: CsJ-3-CdSsH - L5: CsJ-3-CdSsSs - L5: CsJ-3-CdCsSs - L5: CsJ-3-CdOneDe - L6: CsJ-3-CdOneDeH - L7: CsJ-3-CdCdH - L6: CsJ-3-CdOneDeCs - L7: CsJ-3-CdCdCs - L6: CsJ-3-CdOneDeSs - L7: CsJ-3-CdCdSs - L5: CsJ-3-CdTwoDe - L4: CsJ-3-Ss - L5: CsJ-3-SsHH - L5: CsJ-3-SsCsH - L5: CsJ-3-SsCsCs - L5: CsJ-3-SsSsH - L5: CsJ-3-SsSsSs - L5: CsJ-3-SsCsSs - L5: CsJ-3-SsOneDe - L6: CsJ-3-SsOneDeH - L7: CsJ-3-SsCdH - L6: CsJ-3-SsOneDeCs - L7: CsJ-3-SsCdCs - L6: CsJ-3-SsOneDeSs - L7: CsJ-3-SsCdSs - L2: SJ-3 - L3: SsJ-3 - L4: SsJ-3-Cs - L4: SsJ-3-Ss - L4: SsJ-3-OneDe - L5: SsJ-3-Cd L1: S-RR L2: S-HC L2: S-CC diff --git a/input/kinetics/families/intra_substitutionS_isomerization/rules.py b/input/kinetics/families/intra_substitutionS_isomerization/rules.py index d522b74da3..8ed68156e9 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/rules.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/rules.py @@ -23,7 +23,7 @@ entry( index = 2, - label = "XSR3J_S;CsJ-3-SsHH;S-Cs(HHH)Ss", + label = "XSR3J_S;CsJ-SsHH;S-Cs(HHH)Ss", kinetics = ArrheniusEP( A = (3.29e+11, 's^-1'), n = 0.211,