diff --git a/input/kinetics/families/intra_substitutionS_cyclization/groups.py b/input/kinetics/families/intra_substitutionS_cyclization/groups.py index 6a4fb918c1..d95ec59cf7 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/groups.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/groups.py @@ -42,9 +42,8 @@ label = "S-RR", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 R u0 {1,S} -3 *4 R u0 {1,S} """, kinetics = None, ) @@ -55,7 +54,7 @@ group = """ 1 *3 R!H u1 {2,[S,D]} -2 *4 R u0 {1,[S,D]} {3,S} +2 *4 R!H u0 {1,[S,D]} {3,S} 3 *1 Ss u0 {2,S} {4,S} 4 *2 R u0 {3,S} """, @@ -68,7 +67,33 @@ group = """ 1 *3 R!H u1 {2,S} -2 *4 R u0 {1,S} {3,S} +2 *4 R!H u0 {1,S} {3,S} +3 *1 Ss u0 {2,S} {4,S} +4 *2 R u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1001, + label = "XSR3J_S_Cs", + group = +""" +1 *3 R!H u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} +3 *1 Ss u0 {2,S} {4,S} +4 *2 R u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1001, + label = "XSR3J_S_Ss", + group = +""" +1 *3 R!H u1 {2,S} +2 *4 Ss u0 {1,S} {3,S} 3 *1 Ss u0 {2,S} {4,S} 4 *2 R u0 {3,S} """, @@ -81,7 +106,7 @@ group = """ 1 *3 R!H u1 {2,D} -2 *4 R u0 {1,D} {3,S} +2 *4 R!H u0 {1,D} {3,S} 3 *1 Ss u0 {2,S} {4,S} 4 *2 R u0 {3,S} """, @@ -95,7 +120,7 @@ """ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} -3 *4 R u0 {2,[S,D]} {4,S} +3 *4 R!H u0 {2,[S,D]} {4,S} 4 *1 Ss u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, @@ -109,7 +134,7 @@ """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} -3 *4 R u0 {2,S} {4,S} +3 *4 R!H u0 {2,S} {4,S} 4 *1 Ss u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, @@ -123,7 +148,7 @@ """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} -3 *4 R u0 {2,S} {4,S} +3 *4 R!H u0 {2,S} {4,S} 4 *1 Ss u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, @@ -137,7 +162,7 @@ """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} -3 *4 R u0 {2,D} {4,S} +3 *4 R!H u0 {2,D} {4,S} 4 *1 Ss u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, @@ -151,7 +176,7 @@ """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} -3 *4 R u0 {2,D} {4,S} +3 *4 R!H u0 {2,D} {4,S} 4 *1 Ss u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, @@ -166,7 +191,7 @@ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} 3 *6 R!H u0 {2,[S,D]} {4,[S,D]} -4 *4 R u0 {3,[S,D]} {5,S} +4 *4 R!H u0 {3,[S,D]} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -181,7 +206,22 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} -4 *4 R u0 {3,S} {5,S} +4 *4 R!H u0 {3,S} {5,S} +5 *1 Ss u0 {4,S} {6,S} +6 *2 R u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1003, + label = "XSR5J_SSS_CsRCs", + group = +""" +1 *3 R!H u1 {2,S} +2 *5 Cs u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *4 Cs u0 {3,S} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -196,7 +236,7 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} -4 *4 R u0 {3,S} {5,S} +4 *4 R!H u0 {3,S} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -211,7 +251,7 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} 3 *6 R!H u0 {2,D} {4,S} -4 *4 R u0 {3,S} {5,S} +4 *4 R!H u0 {3,S} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -226,7 +266,7 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,D} -4 *4 R u0 {3,D} {5,S} +4 *4 R!H u0 {3,D} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -241,7 +281,7 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} 3 *6 R!H u0 {2,D} {4,D} -4 *4 R u0 {3,D} {5,S} +4 *4 R!H u0 {3,D} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -256,7 +296,7 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,D} -4 *4 R u0 {3,D} {5,S} +4 *4 R!H u0 {3,D} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -271,7 +311,7 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} 3 *6 R!H u0 {2,D} {4,S} -4 *4 R u0 {3,S} {5,S} +4 *4 R!H u0 {3,S} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -286,7 +326,7 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} 3 *6 R!H u0 {2,D} {4,D} -4 *4 R u0 {3,D} {5,S} +4 *4 R!H u0 {3,D} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -302,7 +342,7 @@ 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} 3 *6 R!H u0 {2,[S,D]} {4,[S,D]} 4 *7 R!H u0 {3,[S,D]} {5,[S,D]} -5 *4 R u0 {4,[S,D]} {6,S} +5 *4 R!H u0 {4,[S,D]} {6,S} 6 *1 Ss u0 {5,S} {7,S} 7 *2 R u0 {6,S} """, @@ -318,7 +358,23 @@ 2 *5 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *7 R!H u0 {3,S} {5,S} -5 *4 R u0 {4,S} {6,S} +5 *4 R!H u0 {4,S} {6,S} +6 *1 Ss u0 {5,S} {7,S} +7 *2 R u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 1004, + label = "XSR6J_SSSS_CsRRCs", + group = +""" +1 *3 R!H u1 {2,S} +2 *5 Cs u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *4 Cs u0 {4,S} {6,S} 6 *1 Ss u0 {5,S} {7,S} 7 *2 R u0 {6,S} """, @@ -335,7 +391,7 @@ 3 *6 R!H u0 {2,[S,D]} {4,[S,D]} 4 *7 R!H u0 {3,[S,D]} {5,[S,D]} 5 *8 R!H u0 {4,[S,D]} {6,[S,D]} -6 *4 R u0 {5,[S,D]} {7,S} +6 *4 R!H u0 {5,[S,D]} {7,S} 7 *1 Ss u0 {6,S} {8,S} 8 *2 R u0 {7,S} """, @@ -343,791 +399,476 @@ ) entry( - index = 25, - label = "CdsJ", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 R u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry ( - index = 194, - label = "CdsJ_C", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 26, - label = "CdsJ_C-H", + index = 24, + label = "CJ", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 27, - label = "CdsJ_C-Cs", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 28, - label = "CdsJ_C-Ss", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Ss u0 {1,S} +1 *3 C u1 """, kinetics = None, ) entry( - index = 29, - label = "CdsJ_C-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 = 35, - label = "CdsJ_S", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 99, - 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 = 101, - label = "CsJ-3-CsHH", + index = 25, + label = "CdsJ", 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} +1 *3 [Cd,Cdd] u1 """, kinetics = None, ) entry( - index = 102, - label = "CsJ-3-CsCsH", + index = 36, + label = "CsJ", 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} +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 103, - label = "CsJ-3-CsCsCs", + index = 37, + label = "CsJ-Cs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 104, - label = "CsJ-3-CsSsH", + index = 38, + label = "CsJ-HH", 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} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 105, - label = "CsJ-3-CsSsSs", + index = 39, + label = "CsJ-CsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 106, - label = "CsJ-3-CsCsSs", + index = 40, + label = "CsJ-CsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 115, - label = "CsJ-3-Cd", + index = 52, + label = "CsJ-Cd", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} 3 R u0 {1,S} -4 R u0 {1,S} """, kinetics = None, ) entry( - index = 116, - label = "CsJ-3-CdHH", + index = 54, + label = "CsJ-CdH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} 3 H u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( - index = 117, - label = "CsJ-3-CdCsH", + index = 55, + label = "CsJ-CdCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} 3 Cs u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( - index = 118, - label = "CsJ-3-CdCsCs", + index = 57, + label = "CsJ-CdSs", 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 = 119, - label = "CsJ-3-CdSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} 3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 120, - 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 = 121, - 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 = 122, - 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 = 123, - 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 = 124, - label = "CsJ-3-CdCdH", + index = 67, + label = "CsJ-Ss", 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 = 125, - 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 = 126, - 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 = 127, - 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 = 128, - 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 = 129, - 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} +1 *3 Cs u1 {2,S} {3,S} +2 Ss u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 131, - label = "CsJ-3-SsHH", + index = 69, + label = "CsJ-SsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Ss u0 {1,S} 3 H u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) - - entry( - index = 134, - label = "CsJ-3-SsSsH", + index = 70, + label = "CsJ-SsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 135, - label = "CsJ-3-SsSsSs", + index = 72, + label = "CsJ-SsSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Ss u0 {1,S} 3 Ss u0 {1,S} -4 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 144, - label = "SJ-3", + index = 82, + label = "SsJ", group = """ -1 *3 S u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 145, - label = "SsJ-3", - group = -""" -1 *3 Ss u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 146, - label = "SsJ-3-Cs", - group = -""" -1 *3 Ss u1 {2,S} -2 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 147, - label = "SsJ-3-Ss", - group = -""" -1 *3 Ss u1 {2,S} -2 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 148, - label = "SsJ-3-OneDe", - group = -""" -1 *3 Ss u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 149, - label = "SsJ-3-Cd", - group = -""" -1 *3 Ss u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 *3 Ss u1 """, kinetics = None, ) entry( index = 150, - label = "S-HC", + label = "S-H", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 H u0 {1,S} -3 *4 C u0 {1,S} """, kinetics = None, ) entry( index = 151, - label = "S-CC", + label = "S-C", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 C u0 {1,S} -3 *4 C u0 {1,S} """, kinetics = None, ) entry( index = 152, - label = "S-CsC", + label = "S-Cs", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 Cs u0 {1,S} -3 *4 C u0 {1,S} """, kinetics = None, ) entry( index = 153, - label = "S-Cs(NonDe)C", + label = "S-Cs(NonDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 [H,Cs] u0 {2,S} 4 [H,Cs] u0 {2,S} 5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} """, kinetics = None, ) entry( index = 154, - label = "S-Cs(HHH)C", + label = "S-Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 H u0 {2,S} 4 H u0 {2,S} 5 H u0 {2,S} -6 H u0 {2,S} """, kinetics = None, ) entry( index = 155, - label = "S-Cs(CsHH)C", + label = "S-Cs(CsHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 H u0 {2,S} 4 H u0 {2,S} -5 H u0 {2,S} -6 Cs u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 156, - label = "S-Cs(CsCsH)C", + label = "S-Cs(CsCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 H u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 H u0 {2,S} +4 Cs u0 {2,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 157, - label = "S-Cs(CsCsCs)C", + label = "S-Cs(CsCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Cs u0 {2,S} 4 Cs u0 {2,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 158, - label = "S-Cs(De)C", + label = "S-Cs(De)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO] u0 {2,S} +4 R u0 {2,S} 5 R u0 {2,S} -6 R u0 {2,S} """, kinetics = None, ) entry( index = 159, - label = "S-Cs(OneDe)C", + label = "S-Cs(OneDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO] u0 {2,S} +4 [H,Cs] u0 {2,S} 5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} """, kinetics = None, ) entry( index = 160, - label = "S-Cs(CdHH)C", + label = "S-Cs(CdHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 Cd u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Cd u0 {2,S} +4 H u0 {2,S} 5 H u0 {2,S} -6 H u0 {2,S} """, kinetics = None, ) entry( index = 161, - label = "S-Cs(CdCsH)C", + label = "S-Cs(CdCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 Cd u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Cd u0 {2,S} +4 Cs u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 162, - label = "S-Cs(CdCsCs)C", + label = "S-Cs(CdCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 Cd u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Cd u0 {2,S} +4 Cs u0 {2,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 163, - label = "S-Cs(CtHH)C", + label = "S-Cs(CtHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 Ct u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Ct u0 {2,S} +4 H u0 {2,S} 5 H u0 {2,S} -6 H u0 {2,S} """, kinetics = None, ) entry( index = 164, - label = "S-Cs(CtCsH)C", + label = "S-Cs(CtCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 Ct u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Ct u0 {2,S} +4 Cs u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 165, - label = "S-Cs(CtCsCs)C", + label = "S-Cs(CtCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 Ct u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Ct u0 {2,S} +4 Cs u0 {2,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 166, - label = "S-Cs(TwoDe)C", + label = "S-Cs(TwoDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO] u0 {2,S} 4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} """, kinetics = None, ) entry( index = 167, - label = "S-Cs(ThreeDe)C", + label = "S-Cs(ThreeDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO] u0 {2,S} 4 [Cd,Ct,Cb,CO] u0 {2,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, ) entry( index = 168, - label = "S-CtC", + label = "S-Ct", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 Ct u0 {1,S} -3 *4 C u0 {1,S} """, kinetics = None, ) entry( index = 169, - label = "S-CbC", + label = "S-Cb", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 Cb u0 {1,S} -3 *4 C u0 {1,S} """, kinetics = None, ) entry( index = 170, - label = "S-CdC", + label = "S-Cd", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 *4 C u0 {1,S} -4 C u0 {2,D} +1 *1 Ss u0 {2,S} +2 *2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) entry( index = 171, - label = "S-Cds(H)C", + label = "S-Cds(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 Cd u0 {1,S} {4,D} {5,S} -3 *4 C u0 {1,S} 4 C u0 {2,D} 5 H u0 {2,S} """, @@ -1136,315 +877,71 @@ entry( index = 172, - label = "S-Cds(Cs)C", + label = "S-Cds(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 *4 C u0 {1,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 173, - label = "S-CSs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 S u0 {1,S} -3 *2 C u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 174, - label = "S-CsSs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 175, - label = "S-Cs(HHH)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 176, - label = "S-Cs(CsHH)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 177, - label = "S-Cs(CsCsH)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 178, - label = "S-Cs(CsCsCs)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 179, - label = "S-CtSs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Ct u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 180, - label = "S-CbSs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cb u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 181, - label = "S-CdSs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 182, - label = "S-Cds(H)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 183, - label = "S-Cds(Cs)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +1 *1 Ss u0 {2,S} +2 *2 Cd u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} +4 Cs u0 {2,S} """, kinetics = None, ) entry( index = 184, - label = "S-SC", + label = "S-S", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 S u0 {1,S} -3 *4 C u0 {1,S} """, kinetics = None, ) entry( index = 185, - label = "S-SsC", + label = "S-Ss", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 Ss u0 {1,S} -3 *4 C u0 {1,S} """, kinetics = None, ) entry( index = 186, - label = "S-Ss(H)C", + label = "S-Ss(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 *4 C u0 {1,S} -4 H u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Ss u0 {1,S} {3,S} +3 H u0 {2,S} """, kinetics = None, ) entry( index = 187, - label = "S-Ss(Cs)C", + label = "S-Ss(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 *4 C u0 {1,S} -4 Cs u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Ss u0 {1,S} {3,S} +3 Cs u0 {2,S} """, kinetics = None, ) entry( index = 188, - label = "S-Ss(Ss)C", + label = "S-Ss(Ss)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 *4 C u0 {1,S} -4 Ss u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 189, - label = "S-HSs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 *4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 190, - label = "S-SsSs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 191, - label = "S-Ss(H)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Ss u0 {1,S} {4,S} -4 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 192, - label = "S-Ss(Cs)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Ss u0 {1,S} {4,S} -4 Cs u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 193, - label = "S-Ss(Ss)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 *4 Ss u0 {1,S} {4,S} -4 Ss u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 196, - label = "CsJ-3-Cs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 [H,Cs] u0 {1,S} -3 [H,Cs] u0 {1,S} -4 [H,Cs] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 197, - label = "CsJ-3-Ss", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 [H,Cs,Ss] u0 {1,S} -4 [H,Cs,Ss] u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 Ss u0 {1,S} {3,S} +3 Ss u0 {2,S} """, kinetics = None, ) @@ -1454,6 +951,8 @@ L1: XSYJ L2: XSR3J L3: XSR3J_S + L4: XSR3J_S_Cs + L4: XSR3J_S_Ss L3: XSR3J_D L2: XSR4J L3: XSR4J_SS @@ -1462,6 +961,7 @@ L3: XSR4J_DD L2: XSR5J L3: XSR5J_SSS + L4: XSR5J_SSS_CsRCs L3: XSR5J_SSD L3: XSR5J_SDS L3: XSR5J_DSS @@ -1471,96 +971,56 @@ L3: XSR5J_DDD L2: XSR6J L3: XSR6J_SSSS + L4: XSR6J_SSSS_CsRRCs L2: XSR7J L1: YJ - L2: CdsJ - L3:CdsJ_C - L4: CdsJ_C-H - L4: CdsJ_C-Cs - L4: CdsJ_C-Ss - L4: CdsJ_C-Cd - L3: CdsJ_S - L2: CsJ-3 - L3: CsJ-3-Ss - L4: CsJ-3-SsSsSs - L4: CsJ-3-SsSsH - L4: CsJ-3-SsHH - L4: CsJ-3-CsSsH - L4: CsJ-3-CsSsSs - L4: CsJ-3-CsCsSs - L3: CsJ-3-Cs - L4: CsJ-3-CsHH - L4: CsJ-3-CsCsH - L4: CsJ-3-CsCsCs - - L3: CsJ-3-Cd - L4: CsJ-3-CdHH - L4: CsJ-3-CdCsH - L4: CsJ-3-CdCsCs - L4: CsJ-3-CdSsH - L4: CsJ-3-CdSsSs - L4: CsJ-3-CdCsSs - L4: CsJ-3-CdOneDe - L5: CsJ-3-CdOneDeH - L6: CsJ-3-CdCdH - L5: CsJ-3-CdOneDeCs - L6: CsJ-3-CdCdCs - L5: CsJ-3-CdOneDeSs - L6: CsJ-3-CdCdSs - L4: CsJ-3-CdTwoDe - - L2: SJ-3 - L3: SsJ-3 - L4: SsJ-3-Cs - L4: SsJ-3-Ss - L4: SsJ-3-OneDe - L5: SsJ-3-Cd + L2: CJ + L3: CdsJ + L3: CsJ + L4: CsJ-Cd + L5: CsJ-CdCs + L5: CsJ-CdSs + L5: CsJ-CdH + L4: CsJ-Ss + L5: CsJ-SsCs + L5: CsJ-SsSs + L5: CsJ-SsH + L4: CsJ-Cs + L5: CsJ-CsCs + L5: CsJ-CsH + L4: CsJ-HH + L2: SsJ + L1: S-RR - L2: S-HC - L2: S-CC - L3: S-CsC - L4: S-Cs(NonDe)C - L5: S-Cs(HHH)C - L5: S-Cs(CsHH)C - L5: S-Cs(CsCsH)C - L5: S-Cs(CsCsCs)C - L4: S-Cs(De)C - L5: S-Cs(OneDe)C - L6: S-Cs(CdHH)C - L6: S-Cs(CdCsH)C - L6: S-Cs(CdCsCs)C - L6: S-Cs(CtHH)C - L6: S-Cs(CtCsH)C - L6: S-Cs(CtCsCs)C - L5: S-Cs(TwoDe)C - L5: S-Cs(ThreeDe)C - L3: S-CtC - L3: S-CbC - L3: S-CdC - L4: S-Cds(H)C - L4: S-Cds(Cs)C - L2: S-CSs - L3: S-CsSs - L4: S-Cs(HHH)Ss - L4: S-Cs(CsHH)Ss - L4: S-Cs(CsCsH)Ss - L4: S-Cs(CsCsCs)Ss - L3: S-CtSs - L3: S-CbSs - L3: S-CdSs - L4: S-Cds(H)Ss - L4: S-Cds(Cs)Ss - L2: S-SC - L3: S-SsC - L4: S-Ss(H)C - L4: S-Ss(Cs)C - L4: S-Ss(Ss)C - L2: S-HSs - L2: S-SsSs - L3: S-Ss(Ss)Ss - L3: S-Ss(Cs)Ss - L3: S-Ss(H)Ss + L2: S-H + L2: S-C + L3: S-Cs + L4: S-Cs(NonDe) + L5: S-Cs(HHH) + L5: S-Cs(CsHH) + L5: S-Cs(CsCsH) + L5: S-Cs(CsCsCs) + L4: S-Cs(De) + L5: S-Cs(OneDe) + L6: S-Cs(CdHH) + L6: S-Cs(CdCsH) + L6: S-Cs(CdCsCs) + L6: S-Cs(CtHH) + L6: S-Cs(CtCsH) + L6: S-Cs(CtCsCs) + L5: S-Cs(TwoDe) + L5: S-Cs(ThreeDe) + L3: S-Ct + L3: S-Cb + L3: S-Cd + L4: S-Cds(H) + L4: S-Cds(Cs) + L2: S-S + L3: S-Ss + L4: S-Ss(H) + L4: S-Ss(Cs) + L4: S-Ss(Ss) """ ) diff --git a/input/kinetics/families/intra_substitutionS_cyclization/rules.py b/input/kinetics/families/intra_substitutionS_cyclization/rules.py index 2aab57b8fb..aa66c2866f 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/rules.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/rules.py @@ -23,7 +23,7 @@ entry( index = 2, - label = "XSR3J_S;SsJ-3-Cs;S-HC", + label = "XSR3J_S_Cs;SsJ;S-H", kinetics = ArrheniusEP( A = (5.42e+09, 's^-1'), n = 1.1, @@ -38,7 +38,7 @@ entry( index = 3, - label = "XSR3J_S;CsJ-3-CsHH;S-HC", + label = "XSR3J_S_Cs;CsJ-HH;S-H", kinetics = ArrheniusEP( A = (9.34e+10, 's^-1'), n = 0.6, @@ -53,7 +53,7 @@ entry( index = 4, - label = "XSR3J_S;CsJ-3-SsHH;S-HSs", + label = "XSR3J_S_Ss;CsJ-HH;S-H", kinetics = ArrheniusEP( A = (3.04e+11, 's^-1'), n = 0.5, @@ -68,7 +68,7 @@ entry( index = 5, - label = "XSR3J_S;SsJ-3-Cs;S-Cs(HHH)C", + label = "XSR3J_S_Ss;SsJ;S-H", kinetics = ArrheniusEP( A = (9.65e+11, 's^-1'), n = 1.1, @@ -83,7 +83,7 @@ entry( index = 6, - label = "XSR3J_S;CsJ-3-SsHH;S-Cs(HHH)Ss", + label = "XSR3J_S_Ss;CsJ-HH;S-Cs(HHH)", kinetics = ArrheniusEP( A = (1.76e+12, 's^-1'), n = 0.2, @@ -98,7 +98,7 @@ entry( index = 7, - label = "XSR3J_S;CsJ-3-SsHH;S-Ss(H)Ss", + label = "XSR3J_S_Ss;CsJ-HH;S-Ss(H)", kinetics = ArrheniusEP( A = (2.65e+12, 's^-1'), n = 0.1, @@ -113,7 +113,7 @@ entry( index = 8, - label = "XSR5J_SSS;CsJ-3-CsCsH;S-Cs(NonDe)C", + label = "XSR5J_SSS_CsRCs;CsJ-CsH;S-Cs(NonDe)", kinetics = ArrheniusEP( A = (27000, 's^-1'), n = 0, @@ -128,7 +128,7 @@ entry( index = 9, - label = "XSR6J_SSSS;CsJ-3-CsCsH;S-Cs(NonDe)C", + label = "XSR6J_SSSS_CsRRCs;CsJ-CsH;S-Cs(NonDe)", kinetics = ArrheniusEP( A = (270, 's^-1'), n = 0,