diff --git a/input/kinetics/families/intra_substitutionS_isomerization/groups.py b/input/kinetics/families/intra_substitutionS_isomerization/groups.py index b2b7221b8a..6dc2c0db62 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/groups.py @@ -40,9 +40,8 @@ label = "S-RR", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 R u0 {1,S} -3 *2 R!H u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 R!H u0 {1,S} """, kinetics = None, ) @@ -54,8 +53,7 @@ """ 1 *3 R!H u1 {2,[S,D]} 2 *2 R!H u0 {1,[S,D]} {3,S} -3 *1 Ss u0 {2,S} {4,S} -4 R u0 {3,S} +3 *1 Ss u0 {2,S} """, kinetics = None, ) @@ -67,8 +65,7 @@ """ 1 *3 R!H u1 {2,S} 2 *2 R!H u0 {1,S} {3,S} -3 *1 Ss u0 {2,S} {4,S} -4 R u0 {3,S} +3 *1 Ss u0 {2,S} """, kinetics = None, ) @@ -80,8 +77,7 @@ """ 1 *3 R!H u1 {2,D} 2 *2 R!H u0 {1,D} {3,S} -3 *1 Ss u0 {2,S} {4,S} -4 R u0 {3,S} +3 *1 Ss u0 {2,S} """, kinetics = None, ) @@ -94,8 +90,7 @@ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} 3 *2 R!H u0 {2,[S,D]} {4,S} -4 *1 Ss u0 {3,S} {5,S} -5 R u0 {4,S} +4 *1 Ss u0 {3,S} """, kinetics = None, ) @@ -108,8 +103,20 @@ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *2 R!H u0 {2,S} {4,S} -4 *1 Ss u0 {3,S} {5,S} -5 R u0 {4,S} +4 *1 Ss u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1001, + label = "XSR4J_SS_Cs", + group = +""" +1 *3 R!H u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} +3 *2 R!H u0 {2,S} {4,S} +4 *1 Ss u0 {3,S} """, kinetics = None, ) @@ -122,8 +129,7 @@ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} 3 *2 R!H u0 {2,S} {4,S} -4 *1 Ss u0 {3,S} {5,S} -5 R u0 {4,S} +4 *1 Ss u0 {3,S} """, kinetics = None, ) @@ -136,8 +142,7 @@ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,D} 3 *2 R!H u0 {2,D} {4,S} -4 *1 Ss u0 {3,S} {5,S} -5 R u0 {4,S} +4 *1 Ss u0 {3,S} """, kinetics = None, ) @@ -150,8 +155,7 @@ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,D} 3 *2 R!H u0 {2,D} {4,S} -4 *1 Ss u0 {3,S} {5,S} -5 R u0 {4,S} +4 *1 Ss u0 {3,S} """, kinetics = None, ) @@ -165,8 +169,7 @@ 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} 3 *5 R!H u0 {2,[S,D]} {4,[S,D]} 4 *2 R!H u0 {3,[S,D]} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -180,8 +183,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -195,8 +197,7 @@ 2 *4 R!H u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -210,8 +211,7 @@ 2 *4 R!H u0 {1,S} {3,D} 3 *5 R!H u0 {2,D} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -225,8 +225,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -240,8 +239,7 @@ 2 *4 R!H u0 {1,S} {3,D} 3 *5 R!H u0 {2,D} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -255,8 +253,7 @@ 2 *4 R!H u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -270,8 +267,7 @@ 2 *4 R!H u0 {1,D} {3,D} 3 *5 R!H u0 {2,D} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -285,8 +281,7 @@ 2 *4 R!H u0 {1,D} {3,D} 3 *5 R!H u0 {2,D} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -301,8 +296,7 @@ 3 *5 R!H u0 {2,[S,D]} {4,[S,D]} 4 *6 R!H u0 {3,[S,D]} {5,[S,D]} 5 *2 R!H u0 {4,[S,D]} {6,S} -6 *1 Ss u0 {5,S} {7,S} -7 R u0 {6,S} +6 *1 Ss u0 {5,S} """, kinetics = None, ) @@ -318,8 +312,7 @@ 4 *6 R!H u0 {3,[S,D]} {5,[S,D]} 5 *7 R!H u0 {4,[S,D]} {6,[S,D]} 6 *2 R!H u0 {5,[S,D]} {7,S} -7 *1 Ss u0 {6,S} {8,S} -8 R u0 {7,S} +7 *1 Ss u0 {6,S} """, kinetics = None, ) @@ -327,381 +320,187 @@ entry( index = 23, label = "CJ", - group = "OR{CsJ, CdsJ}", - kinetics = None, -) - -entry( - index = 24, - label = "CdsJ", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} +1 *3 C u1 """, kinetics = None, ) entry( index = 25, - label = "CdsJ-H", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 26, - label = "CdsJ-Cs", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 27, - label = "CdsJ-Ss", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 28, - label = "CdsJ-Cd", + label = "CdsJ", 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} +1 *3 Cd u1 {2,D} +2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 35, + index = 36, label = "CsJ", 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} +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 36, + index = 37, label = "CsJ-Cs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} 3 R u0 {1,S} -4 R u0 {1,S} """, kinetics = None, ) entry( - index = 37, - label = "CsJ-CsHH", + index = 38, + label = "CsJ-HH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} 3 H u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( - index = 38, - label = "CsJ-CsCsH", + index = 39, + label = "CsJ-CsH", 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 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 39, - label = "CsJ-CsCsCs", + index = 40, + label = "CsJ-CsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} """, kinetics = None, ) -entry( - index = 51, - label = "CsJ-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 = 52, - label = "CsJ-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 = 53, - label = "CsJ-CdCsH", + label = "CsJ-Cd", 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} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( index = 54, - label = "CsJ-CdCsCs", + label = "CsJ-CdH", 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} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 55, - label = "CsJ-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 = 56, - label = "CsJ-CdSsSs", + label = "CsJ-CdCs", 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} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( index = 57, - label = "CsJ-CdCsSs", + 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 Ss u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 66, + index = 67, label = "CsJ-Ss", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Ss u0 {1,S} 3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 67, - label = "CsJ-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 = 68, - label = "CsJ-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 = 69, - label = "CsJ-SsCsCs", + label = "CsJ-SsH", 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} +1 *3 Cs u1 {2,S} {3,S} +2 Ss u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 70, - label = "CsJ-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 = 71, - label = "CsJ-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 = 72, - label = "CsJ-SsCsSs", + label = "CsJ-SsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Ss u0 {1,S} 3 Cs 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", + index = 72, + label = "CsJ-SsSs", group = """ -1 *3 Ss u1 {2,S} -2 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Ss u0 {1,S} +3 Ss 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} -""", - kinetics = None, -) - -entry( - index = 85, - label = "SsJ-Cd", + label = "SsJ", 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, ) @@ -1315,6 +1114,7 @@ L3: XSR3J_D L2: XSR4J L3: XSR4J_SS + L4: XSR4J_SS_Cs L3: XSR4J_SD L3: XSR4J_DS L3: XSR4J_DD @@ -1329,38 +1129,26 @@ L3: XSR5J_DDD L2: XSR6J L2: XSR7J + L1: YJ L2: CJ L3: CdsJ - L4: CdsJ-H - L4: CdsJ-Cs - L4: CdsJ-Ss - L4: CdsJ-Cd L3: CsJ - L4: CsJ-Cs - L5: CsJ-CsHH - L5: CsJ-CsCsH - L5: CsJ-CsCsCs L4: CsJ-Cd - L5: CsJ-CdHH - L5: CsJ-CdCsH - L5: CsJ-CdCsCs - L5: CsJ-CdSsH - L5: CsJ-CdSsSs - L5: CsJ-CdCsSs + L5: CsJ-CdCs + L5: CsJ-CdSs + L5: CsJ-CdH L4: CsJ-Ss - L5: CsJ-SsHH - L5: CsJ-SsCsH - L5: CsJ-SsCsCs - L5: CsJ-SsSsH - L5: CsJ-SsSsSs - L5: CsJ-SsCsSs - L2: SJ - L3: SsJ - L4: SsJ-Cs - L4: SsJ-Ss - L4: SsJ-OneDe - L5: SsJ-Cd + 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 @@ -1403,9 +1191,9 @@ L4: S-Ss(Ss)C L2: S-HSs L2: S-SsSs - L3: S-Ss(H)Ss L3: S-Ss(Cs)Ss L3: S-Ss(Ss)Ss + L3: S-Ss(H)Ss """ ) diff --git a/input/kinetics/families/intra_substitutionS_isomerization/rules.py b/input/kinetics/families/intra_substitutionS_isomerization/rules.py index 8ed68156e9..7bc7ca9861 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-SsHH;S-Cs(HHH)Ss", + label = "XSR3J_S;CsJ-HH;S-Cs(HHH)Ss", kinetics = ArrheniusEP( A = (3.29e+11, 's^-1'), n = 0.211, @@ -38,7 +38,7 @@ entry( index = 3, - label = "XSR4J_SS;CsJ-CsHH;S-HSs", + label = "XSR4J_SS_Cs;CsJ-HH;S-HSs", kinetics = ArrheniusEP( A = (2.88e+11, 's^-1'), n = 0.108,