diff --git a/input/kinetics/families/1,2_shiftS/groups.py b/input/kinetics/families/1,2_shiftS/groups.py index 9c3a4fd044..8e0543623e 100644 --- a/input/kinetics/families/1,2_shiftS/groups.py +++ b/input/kinetics/families/1,2_shiftS/groups.py @@ -18,6 +18,8 @@ ['LOSE_RADICAL', '*3', '1'], ]) +boundaryAtoms = ["*1", "*3"] + entry( index = 1, label = "XSYJ", @@ -40,13 +42,6 @@ kinetics = None, ) -entry( - index = 3, - label = "X-Ss", - group = "OR{C-Ss}", - kinetics = None, -) - entry( index = 4, label = "CJ-Ss", @@ -1572,109 +1567,108 @@ L5: CsJ-SsOneDeSs L6: CsJ-SsCdSs L2: SJ-Ss -L1: X-Ss - L2: C-Ss - L3: Cb-Ss - L3: Ct-Ss - L3: Cds-Ss - L4: Cds-SsH - L4: Cds-SsCs - L4: Cds-SsCt - L4: Cds-SsCb - L4: Cds-SsCO - L4: Cds-SsOs - L4: Cds-SsSs - L4: Cds-SsCd - L4: Cds-SsC=S - L3: C=S-Ss - L4: C=S-SsH - L4: C=S-SsCs - L4: C=S-SsCt - L4: C=S-SsCb - L4: C=S-SsCO - L4: C=S-SsOs - L4: C=S-SsSs - L4: C=S-SsCd - L4: C=S-SsC=S - L3: Cs-Ss - L4: Cs-SsHHH - L4: Cs-SsCsHH - L4: Cs-SsCsCsH - L4: Cs-SsCsCsCs - L4: Cs-SsOsHH - L4: Cs-SsOsCsH - L4: Cs-SsOsCsCs - L4: Cs-SsOsOsH - L4: Cs-SsOsOsCs - L4: Cs-SsOsOsOs - L4: Cs-SsSsHH - L4: Cs-SsSsCsH - L4: Cs-SsSsCsCs - L4: Cs-SsSsSsH - L4: Cs-SsSsSsCs - L4: Cs-SsSsSsSs - L4: Cs-SsOneDe - L5: Cs-SsOneDeHH - L6: Cs-SsCtHH - L6: Cs-SsCbHH - L6: Cs-SsCOHH - L6: Cs-SsCdHH - L6: Cs-SsC=SHH - L5: Cs-SsOneDeCsH - L6: Cs-SsCtCsH - L6: Cs-SsCbCsH - L6: Cs-SsCOCsH - L6: Cs-SsCdCsH - L6: Cs-SsC=SCsH - L5: Cs-SsOneDeOsH - L5: Cs-SsOneDeSsH - L5: Cs-SsOneDeCsCs - L6: Cs-SsCtCsCs - L6: Cs-SsCbCsCs - L6: Cs-SsCOCsCs - L6: Cs-SsCdCsCs - L6: Cs-SsC=SCsCs - L5: Cs-SsOneDeOsCs - L5: Cs-SsOneDeSsCs - L5: Cs-SsOneDeOsOs - L5: Cs-SsOneDeOsSs - L5: Cs-SsOneDeSsSs - L4: Cs-SsTwoDe - L5: Cs-SsTwoDeH - L6: Cs-SsCtCtH - L6: Cs-SsCtCbH - L6: Cs-SsCtCOH - L6: Cs-SsCbCbH - L6: Cs-SsCbCOH - L6: Cs-SsCOCOH - L6: Cs-SsCdCtH - L6: Cs-SsCdCbH - L6: Cs-SsCdCOH - L6: Cs-SsCtC=SH - L6: Cs-SsCbC=SH - L6: Cs-SsCOC=SH - L6: Cs-SsCdCdH - L6: Cs-SsCdC=SH - L6: Cs-SsC=SC=SH - L5: Cs-SsTwoDeCs - L6: Cs-SsCtCtCs - L6: Cs-SsCtCbCs - L6: Cs-SsCtCOCs - L6: Cs-SsCbCbCs - L6: Cs-SsCbCOCs - L6: Cs-SsCOCOCs - L6: Cs-SsCdCtCs - L6: Cs-SsCdCbCs - L6: Cs-SsCdCOCs - L6: Cs-SsCtC=SCs - L6: Cs-SsCbC=SCs - L6: Cs-SsCOC=SCs - L6: Cs-SsCdCdCs - L6: Cs-SsCdC=SCs - L6: Cs-SsC=SC=SCs - L5: Cs-SsTwoDeOs - L5: Cs-SsTwoDeSs - L4: Cs-SsThreeDe +L1: C-Ss + L2: Cb-Ss + L2: Ct-Ss + L2: Cds-Ss + L3: Cds-SsH + L3: Cds-SsCs + L3: Cds-SsCt + L3: Cds-SsCb + L3: Cds-SsCO + L3: Cds-SsOs + L3: Cds-SsSs + L3: Cds-SsCd + L3: Cds-SsC=S + L2: C=S-Ss + L3: C=S-SsH + L3: C=S-SsCs + L3: C=S-SsCt + L3: C=S-SsCb + L3: C=S-SsCO + L3: C=S-SsOs + L3: C=S-SsSs + L3: C=S-SsCd + L3: C=S-SsC=S + L2: Cs-Ss + L3: Cs-SsHHH + L3: Cs-SsCsHH + L3: Cs-SsCsCsH + L3: Cs-SsCsCsCs + L3: Cs-SsOsHH + L3: Cs-SsOsCsH + L3: Cs-SsOsCsCs + L3: Cs-SsOsOsH + L3: Cs-SsOsOsCs + L3: Cs-SsOsOsOs + L3: Cs-SsSsHH + L3: Cs-SsSsCsH + L3: Cs-SsSsCsCs + L3: Cs-SsSsSsH + L3: Cs-SsSsSsCs + L3: Cs-SsSsSsSs + L3: Cs-SsOneDe + L4: Cs-SsOneDeHH + L5: Cs-SsCtHH + L5: Cs-SsCbHH + L5: Cs-SsCOHH + L5: Cs-SsCdHH + L5: Cs-SsC=SHH + L4: Cs-SsOneDeCsH + L5: Cs-SsCtCsH + L5: Cs-SsCbCsH + L5: Cs-SsCOCsH + L5: Cs-SsCdCsH + L5: Cs-SsC=SCsH + L4: Cs-SsOneDeOsH + L4: Cs-SsOneDeSsH + L4: Cs-SsOneDeCsCs + L5: Cs-SsCtCsCs + L5: Cs-SsCbCsCs + L5: Cs-SsCOCsCs + L5: Cs-SsCdCsCs + L5: Cs-SsC=SCsCs + L4: Cs-SsOneDeOsCs + L4: Cs-SsOneDeSsCs + L4: Cs-SsOneDeOsOs + L4: Cs-SsOneDeOsSs + L4: Cs-SsOneDeSsSs + L3: Cs-SsTwoDe + L4: Cs-SsTwoDeH + L5: Cs-SsCtCtH + L5: Cs-SsCtCbH + L5: Cs-SsCtCOH + L5: Cs-SsCbCbH + L5: Cs-SsCbCOH + L5: Cs-SsCOCOH + L5: Cs-SsCdCtH + L5: Cs-SsCdCbH + L5: Cs-SsCdCOH + L5: Cs-SsCtC=SH + L5: Cs-SsCbC=SH + L5: Cs-SsCOC=SH + L5: Cs-SsCdCdH + L5: Cs-SsCdC=SH + L5: Cs-SsC=SC=SH + L4: Cs-SsTwoDeCs + L5: Cs-SsCtCtCs + L5: Cs-SsCtCbCs + L5: Cs-SsCtCOCs + L5: Cs-SsCbCbCs + L5: Cs-SsCbCOCs + L5: Cs-SsCOCOCs + L5: Cs-SsCdCtCs + L5: Cs-SsCdCbCs + L5: Cs-SsCdCOCs + L5: Cs-SsCtC=SCs + L5: Cs-SsCbC=SCs + L5: Cs-SsCOC=SCs + L5: Cs-SsCdCdCs + L5: Cs-SsCdC=SCs + L5: Cs-SsC=SC=SCs + L4: Cs-SsTwoDeOs + L4: Cs-SsTwoDeSs + L3: Cs-SsThreeDe """ ) diff --git a/input/kinetics/families/1,2_shiftS/rules.py b/input/kinetics/families/1,2_shiftS/rules.py index c04df8985f..0a0a764428 100644 --- a/input/kinetics/families/1,2_shiftS/rules.py +++ b/input/kinetics/families/1,2_shiftS/rules.py @@ -8,7 +8,7 @@ """ entry( index = 1, - label = "XSYJ;YJ-Ss;X-Ss", + label = "XSYJ;YJ-Ss;C-Ss", kinetics = ArrheniusEP( A = (1e+08, 's^-1'), n = 2, diff --git a/input/kinetics/families/Birad_recombination/groups.py b/input/kinetics/families/Birad_recombination/groups.py index 7fdc5754f0..1e11688c41 100644 --- a/input/kinetics/families/Birad_recombination/groups.py +++ b/input/kinetics/families/Birad_recombination/groups.py @@ -24,6 +24,8 @@ kinetics = None, ) +boundaryAtoms = ["*1", "*2"] + entry( index = 2, label = "Y_rad_out", @@ -49,9 +51,9 @@ label = "R3", group = """ -1 *1 [Cs,Cd,CO,Os,Ss,N3s] u1 {2,[S,D]} +1 *1 R!H u1 {2,[S,D]} 2 *3 [Cs,Cd,CO,Os,Ss,N3s] u0 {1,[S,D]} {3,[S,D]} -3 *2 [Cs,Cd,CO,Os,Ss,N3s] u1 {2,[S,D]} +3 *2 R!H u1 {2,[S,D]} """, kinetics = None, ) @@ -61,9 +63,9 @@ label = "R3_SS", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} -3 *2 [Cs,Cd,CO,Os,Ss] u1 {2,S} +3 *2 R!H u1 {2,S} """, kinetics = None, ) @@ -73,9 +75,9 @@ label = "R3_SD", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 Cd u0 {1,S} {3,D} -3 *2 Cd u1 {2,D} +3 *2 R!H u1 {2,D} """, kinetics = None, ) @@ -85,10 +87,10 @@ label = "R4", group = """ -1 *1 [Cs,Cd,CO,Os,Ss,N3s] u1 {2,[S,D]} +1 *1 R!H u1 {2,[S,D]} 2 *3 [Cs,Cd,CO,Os,Ss,N3s] u0 {1,[S,D]} {3,[S,D]} 3 *4 [Cs,Cd,CO,Os,Ss,N3s] u0 {2,[S,D]} {4,[S,D]} -4 *2 [Cs,Cd,CO,Os,Ss,N3s] u1 {3,[S,D]} +4 *2 R!H u1 {3,[S,D]} """, kinetics = None, ) @@ -98,10 +100,10 @@ label = "R4_SSS", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} 3 *4 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} -4 *2 [Cs,Cd,CO,Os,Ss] u1 {3,S} +4 *2 R!H u1 {3,S} """, kinetics = None, ) @@ -111,10 +113,10 @@ label = "R4_SSD", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} 3 *4 Cd u0 {2,S} {4,D} -4 *2 Cd u1 {3,D} +4 *2 R!H u1 {3,D} """, kinetics = None, ) @@ -124,10 +126,10 @@ label = "R4_SDS", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 Cd u0 {1,S} {3,D} 3 *4 Cd u0 {2,D} {4,S} -4 *2 [Cs,Cd,CO,Os,Ss] u1 {3,S} +4 *2 R!H u1 {3,S} """, kinetics = None, ) @@ -137,10 +139,10 @@ label = "R4_DSD", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *3 Cd u0 {1,D} {3,S} 3 *4 Cd u0 {2,S} {4,D} -4 *2 Cd u1 {3,D} +4 *2 R!H u1 {3,D} """, kinetics = None, ) @@ -150,11 +152,11 @@ label = "R5", group = """ -1 *1 [Cs,Cd,CO,Os,Ss,N3s] u1 {2,[S,D]} +1 *1 R!H u1 {2,[S,D]} 2 *3 [Cs,Cd,CO,Os,Ss,N3s] u0 {1,[S,D]} {3,[S,D]} -3 [Cs,Cd,CO,Os,Ss,N3s] u0 {2,[S,D]} {4,[S,D]} +3 *5 [Cs,Cd,CO,Os,Ss,N3s] u0 {2,[S,D]} {4,[S,D]} 4 *4 [Cs,Cd,CO,Os,Ss,N3s] u0 {3,[S,D]} {5,[S,D]} -5 *2 [Cs,Cd,CO,Os,Ss,N3s] u1 {4,[S,D]} +5 *2 R!H u1 {4,[S,D]} """, kinetics = None, ) @@ -164,11 +166,11 @@ label = "R5_SSSS", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} -3 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} +3 *5 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} 4 *4 [Cs,Cd,CO,Os,Ss] u0 {3,S} {5,S} -5 *2 [Cs,Cd,CO,Os,Ss] u1 {4,S} +5 *2 R!H u1 {4,S} """, kinetics = None, ) @@ -178,11 +180,11 @@ label = "R5_SSSD", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} -3 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} +3 *5 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} 4 *4 Cd u0 {3,S} {5,D} -5 *2 Cd u1 {4,D} +5 *2 R!H u1 {4,D} """, kinetics = None, ) @@ -192,11 +194,11 @@ label = "R5_SSDS", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} -3 Cd u0 {2,S} {4,D} +3 *5 Cd u0 {2,S} {4,D} 4 *4 Cd u0 {3,D} {5,S} -5 *2 [Cs,Cd,CO,Os,Ss] u1 {4,S} +5 *2 R!H u1 {4,S} """, kinetics = None, ) @@ -206,11 +208,11 @@ label = "R5_SDSD", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} +3 *5 Cd u0 {2,D} {4,S} 4 *4 Cd u0 {3,S} {5,D} -5 *2 Cd u1 {4,D} +5 *2 R!H u1 {4,D} """, kinetics = None, ) @@ -220,11 +222,11 @@ label = "R5_DSSD", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *3 Cd u0 {1,D} {3,S} -3 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} +3 *5 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} 4 *4 Cd u0 {3,S} {5,D} -5 *2 Cd u1 {4,D} +5 *2 R!H u1 {4,D} """, kinetics = None, ) @@ -234,12 +236,12 @@ label = "R6", group = """ -1 *1 [Cs,Cd,CO,Os,Ss,N3s] u1 {2,[S,D]} +1 *1 R!H u1 {2,[S,D]} 2 *3 [Cs,Cd,CO,Os,Ss,N3s] u0 {1,[S,D]} {3,[S,D]} -3 [Cs,Cd,CO,Os,Ss,N3s] u0 {2,[S,D]} {4,[S,D]} -4 [Cs,Cd,CO,Os,Ss,N3s] u0 {3,[S,D]} {5,[S,D]} +3 *5 [Cs,Cd,CO,Os,Ss,N3s] u0 {2,[S,D]} {4,[S,D]} +4 *6 [Cs,Cd,CO,Os,Ss,N3s] u0 {3,[S,D]} {5,[S,D]} 5 *4 [Cs,Cd,CO,Os,Ss,N3s] u0 {4,[S,D]} {6,[S,D]} -6 *2 [Cs,Cd,CO,Os,Ss,N3s] u1 {5,[S,D]} +6 *2 R!H u1 {5,[S,D]} """, kinetics = None, ) @@ -249,12 +251,12 @@ label = "R6_SSSSS", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} -3 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} -4 [Cs,Cd,CO,Os,Ss] u0 {3,S} {5,S} +3 *5 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,Os,Ss] u0 {3,S} {5,S} 5 *4 [Cs,Cd,CO,Os,Ss] u0 {4,S} {6,S} -6 *2 [Cs,Cd,CO,Os,Ss] u1 {5,S} +6 *2 R!H u1 {5,S} """, kinetics = None, ) @@ -264,12 +266,12 @@ label = "R6_SSSSD", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} -3 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} -4 [Cs,Cd,CO,Os,Ss] u0 {3,S} {5,S} +3 *5 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,Os,Ss] u0 {3,S} {5,S} 5 *4 Cd u0 {4,S} {6,D} -6 *2 Cd u1 {5,D} +6 *2 R!H u1 {5,D} """, kinetics = None, ) @@ -279,12 +281,12 @@ label = "R6_SSSDS", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} -3 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} -4 Cd u0 {3,S} {5,D} +3 *5 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} +4 *6 Cd u0 {3,S} {5,D} 5 *4 Cd u0 {4,D} {6,S} -6 *2 [Cs,Cd,CO,Os,Ss] u1 {5,S} +6 *2 R!H u1 {5,S} """, kinetics = None, ) @@ -294,12 +296,12 @@ label = "R6_SSDSS", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {5,S} 5 *4 [Cs,Cd,CO,Os,Ss] u0 {4,S} {6,S} -6 *2 [Cs,Cd,CO,Os,Ss] u1 {5,S} +6 *2 R!H u1 {5,S} """, kinetics = None, ) @@ -309,12 +311,12 @@ label = "R6_SSDSD", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {5,S} 5 *4 Cd u0 {4,S} {6,D} -6 *2 Cd u1 {5,D} +6 *2 R!H u1 {5,D} """, kinetics = None, ) @@ -324,12 +326,12 @@ label = "R6_SDSDS", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 Cd u0 {3,S} {5,D} +3 *5 Cd u0 {2,D} {4,S} +4 *6 Cd u0 {3,S} {5,D} 5 *4 Cd u0 {4,D} {6,S} -6 *2 [Cs,Cd,CO,Os,Ss] u1 {5,S} +6 *2 R!H u1 {5,S} """, kinetics = None, ) @@ -339,12 +341,12 @@ label = "R6_SDSSD", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 [Cs,Cd,CO,Os,Ss] u0 {3,S} {5,S} +3 *5 Cd u0 {2,D} {4,S} +4 *6 [Cs,Cd,CO,Os,Ss] u0 {3,S} {5,S} 5 *4 Cd u0 {4,S} {6,D} -6 *2 Cd u1 {5,D} +6 *2 R!H u1 {5,D} """, kinetics = None, ) @@ -354,12 +356,12 @@ label = "R6_DSSSD", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *3 Cd u0 {1,D} {3,S} -3 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} -4 [Cs,Cd,CO,Os,Ss] u0 {3,S} {5,S} +3 *5 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,Os,Ss] u0 {3,S} {5,S} 5 *4 Cd u0 {4,S} {6,D} -6 *2 Cd u1 {5,D} +6 *2 R!H u1 {5,D} """, kinetics = None, ) @@ -369,12 +371,12 @@ label = "R6_DSDSD", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *3 Cd u0 {1,D} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {5,S} 5 *4 Cd u0 {4,S} {6,D} -6 *2 Cd u1 {5,D} +6 *2 R!H u1 {5,D} """, kinetics = None, ) @@ -384,13 +386,13 @@ label = "R7", group = """ -1 *1 [Cs,Cd,CO,Os,Ss,N3s] u1 {2,[S,D]} +1 *1 R!H u1 {2,[S,D]} 2 *3 [Cs,Cd,CO,Os,Ss,N3s] u0 {1,[S,D]} {3,[S,D]} -3 [Cs,Cd,CO,Os,Ss,N3s] u0 {2,[S,D]} {4,[S,D]} -4 [Cs,Cd,CO,Os,Ss,N3s] u0 {3,[S,D]} {5,[S,D]} -5 [Cs,Cd,CO,Os,Ss,N3s] u0 {4,[S,D]} {6,[S,D]} +3 *5 [Cs,Cd,CO,Os,Ss,N3s] u0 {2,[S,D]} {4,[S,D]} +4 *6 [Cs,Cd,CO,Os,Ss,N3s] u0 {3,[S,D]} {5,[S,D]} +5 *7 [Cs,Cd,CO,Os,Ss,N3s] u0 {4,[S,D]} {6,[S,D]} 6 *4 [Cs,Cd,CO,Os,Ss,N3s] u0 {5,[S,D]} {7,[S,D]} -7 *2 [Cs,Cd,CO,Os,Ss,N3s] u1 {6,[S,D]} +7 *2 R!H u1 {6,[S,D]} """, kinetics = None, ) @@ -400,14 +402,14 @@ label = "R8", group = """ -1 *1 [Cs,Cd,CO,Os,Ss,N3s] u1 {2,[S,D]} +1 *1 R!H u1 {2,[S,D]} 2 *3 [Cs,Cd,CO,Os,Ss,N3s] u0 {1,[S,D]} {3,[S,D]} -3 [Cs,Cd,CO,Os,Ss,N3s] u0 {2,[S,D]} {4,[S,D]} -4 [Cs,Cd,CO,Os,Ss,N3s] u0 {3,[S,D]} {5,[S,D]} -5 [Cs,Cd,CO,Os,Ss,N3s] u0 {4,[S,D]} {6,[S,D]} -6 [Cs,Cd,CO,Os,Ss,N3s] u0 {5,[S,D]} {7,[S,D]} +3 *5 [Cs,Cd,CO,Os,Ss,N3s] u0 {2,[S,D]} {4,[S,D]} +4 *6 [Cs,Cd,CO,Os,Ss,N3s] u0 {3,[S,D]} {5,[S,D]} +5 *7 [Cs,Cd,CO,Os,Ss,N3s] u0 {4,[S,D]} {6,[S,D]} +6 *8 [Cs,Cd,CO,Os,Ss,N3s] u0 {5,[S,D]} {7,[S,D]} 7 *4 [Cs,Cd,CO,Os,Ss,N3s] u0 {6,[S,D]} {8,[S,D]} -8 *2 [Cs,Cd,CO,Os,Ss,N3s] u1 {7,[S,D]} +8 *2 R!H u1 {7,[S,D]} """, kinetics = None, ) @@ -417,14 +419,14 @@ label = "R8_SSSSSSS", group = """ -1 *1 [Cs,Cd,CO,Os,Ss] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} -3 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} -4 [Cs,Cd,CO,Os,Ss] u0 {3,S} {5,S} -5 [Cs,Cd,CO,Os,Ss] u0 {4,S} {6,S} -6 [Cs,Cd,CO,Os,Ss] u0 {5,S} {7,S} +3 *5 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,Os,Ss] u0 {3,S} {5,S} +5 *7 [Cs,Cd,CO,Os,Ss] u0 {4,S} {6,S} +6 *8 [Cs,Cd,CO,Os,Ss] u0 {5,S} {7,S} 7 *4 [Cs,Cd,CO,Os,Ss] u0 {6,S} {8,S} -8 *2 [Cs,Cd,CO,Os,Ss] u1 {7,S} +8 *2 R!H u1 {7,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Cyclic_Ether_Formation/groups.py b/input/kinetics/families/Cyclic_Ether_Formation/groups.py index 97822799b4..a434656640 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/groups.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/groups.py @@ -18,6 +18,8 @@ ['LOSE_RADICAL', '*1', '1'], ]) +boundaryAtoms = ["*1", "*2"] + entry( index = 1, label = "RnOO", @@ -30,7 +32,7 @@ label = "Y_rad_intra", group = """ -1 *1 R u1 +1 *1 R!H u1 """, kinetics = None, ) @@ -38,144 +40,51 @@ entry( index = 3, label = "R2OO", - group = "OR{R2OOH, R2OOR, R2OOJ}", - kinetics = None, -) - -entry( - index = 4, - label = "R2OOJ", group = """ -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u1 {3,S} +1 *1 R!H u1 {2,[S,D]} +2 *4 R!H u0 {1,[S,D]} {3,S} +3 *2 Os u0 {2,S} {4,S} +4 *3 Os ux {3,S} """, kinetics = None, ) entry( index = 5, - label = "R2OOJ_S", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u1 {3,S} -""", - kinetics = None, -) - -entry( - index = 6, - label = "R2OOH", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 7, - label = "R2OOH_S", + label = "R2OO_S", group = """ -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 H u0 {4,S} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Cs,CO] u0 {1,S} {3,S} +3 *2 Os u0 {2,S} {4,S} +4 *3 Os ux {3,S} """, kinetics = None, ) entry( index = 5, - label = "R2OOH_SCO", + label = "R2OO_SCO", group = """ -1 *1 [Cd,Cs] u1 {2,S} -2 *4 CO u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 H u0 {4,S} +1 *1 R!H u1 {2,S} +2 *4 CO u0 {1,S} {3,S} +3 *2 Os u0 {2,S} {4,S} +4 *3 Os ux {3,S} """, kinetics = None, ) entry( index = 6, - label = "R2OOH_D", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 7, - label = "R2OOR", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 R!H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 8, - label = "R2OOR_S", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 R!H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 9, - label = "R2OOR_SCO", + label = "R2OO_D", group = """ -1 *1 [Cd,Cs] u1 {2,S} -2 *4 CO u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 R!H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 10, - label = "R2OOR_D", - group = -""" -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 R!H u0 {4,S} +3 *2 Os u0 {2,S} {4,S} +4 *3 Os ux {3,S} """, kinetics = None, ) @@ -183,170 +92,69 @@ entry( index = 14, label = "R3OO", - group = "OR{R3OOH, R3OOR, R3OOJ}", - kinetics = None, -) - -entry( - index = 15, - label = "R3OOJ", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u1 {4,S} -""", - kinetics = None, -) - -entry( - index = 16, - label = "R3OOH", - group = + group = """ -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 H u0 {5,S} +1 *1 R!H u1 {2,[S,D]} +2 *4 R!H u0 {1,[S,D]} {3,[S,D]} +3 *5 R!H u0 {2,[S,D]} {4,S} +4 *2 Os u0 {3,S} {5,S} +5 *3 Os ux {4,S} """, kinetics = None, ) entry( index = 17, - label = "R3OOH_SS", + label = "R3OO_SS", group = """ -1 *1 [Cd,Cs] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 H u0 {5,S} +3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *2 Os u0 {3,S} {5,S} +5 *3 Os ux {4,S} """, kinetics = None, ) entry( index = 13, - label = "R3OOH_SSCO", + label = "R3OO_SSCO", group = """ -1 *1 [Cd,Cs] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 CO u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 H u0 {5,S} +3 *5 CO u0 {2,S} {4,S} +4 *2 Os u0 {3,S} {5,S} +5 *3 Os ux {4,S} """, kinetics = None, ) entry( index = 14, - label = "R3OOH_SD", + label = "R3OO_SD", group = """ -1 *1 [Cd,Cs] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 H u0 {5,S} +3 *5 Cd u0 {2,D} {4,S} +4 *2 Os u0 {3,S} {5,S} +5 *3 Os ux {4,S} """, kinetics = None, ) entry( index = 15, - label = "R3OOH_DS", + label = "R3OO_DS", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} -3 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 16, - label = "R3OOR", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 R!H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 17, - label = "R3OOR_SS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 R!H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 18, - label = "R3OOR_SSCO", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 CO u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 R!H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 19, - label = "R3OOR_SD", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 R!H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 20, - label = "R3OOR_DS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 R!H u0 {5,S} +3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *2 Os u0 {3,S} {5,S} +5 *3 Os ux {4,S} """, kinetics = None, ) @@ -354,245 +162,104 @@ entry( index = 26, label = "R4OO", - group = "OR{R4OOH, R4OOR, R4OOJ}", - kinetics = None, -) - -entry( - index = 27, - label = "R4OOJ", group = """ -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} -4 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u1 {5,S} -""", - kinetics = None, -) - -entry( - index = 28, - label = "R4OOH", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} -4 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} +1 *1 R!H u1 {2,[S,D]} +2 *4 R!H u0 {1,[S,D]} {3,[S,D]} +3 *6 R!H u0 {2,[S,D]} {4,[S,D]} +4 *5 R!H u0 {3,[S,D]} {5,S} +5 *2 Os u0 {4,S} {6,S} +6 *3 Os ux {5,S} """, kinetics = None, ) entry( index = 29, - label = "R4OOH_SSS", + label = "R4OO_SSS", group = """ -1 *1 [Cd,Cs] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 [Cd,Cs,CO] u0 {2,S} {4,S} -4 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} +3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *2 Os u0 {4,S} {6,S} +6 *3 Os ux {5,S} """, kinetics = None, ) entry( index = 23, - label = "R4OOH_SSSCO", + label = "R4OO_SSSCO", group = """ -1 *1 [Cd,Cs] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 [Cd,Cs] u0 {2,S} {4,S} -4 CO u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} +3 *6 [Cd,Cs] u0 {2,S} {4,S} +4 *5 CO u0 {3,S} {5,S} +5 *2 Os u0 {4,S} {6,S} +6 *3 Os ux {5,S} """, kinetics = None, ) entry( index = 24, - label = "R4OOH_SSD", + label = "R4OO_SSD", group = """ -1 *1 [Cd,Cs] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} +3 *6 Cd u0 {2,S} {4,D} +4 *5 Cd u0 {3,D} {5,S} +5 *2 Os u0 {4,S} {6,S} +6 *3 Os ux {5,S} """, kinetics = None, ) entry( index = 25, - label = "R4OOH_SDS", + label = "R4OO_SDS", group = """ -1 *1 [Cd,Cs] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} +3 *6 Cd u0 {2,D} {4,S} +4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *2 Os u0 {4,S} {6,S} +6 *3 Os ux {5,S} """, kinetics = None, ) entry( index = 26, - label = "R4OOH_DSS", + label = "R4OO_DSS", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} -3 [Cd,Cs,CO] u0 {2,S} {4,S} -4 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} +3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *2 Os u0 {4,S} {6,S} +6 *3 Os ux {5,S} """, kinetics = None, ) entry( index = 27, - label = "R4OOH_DSD", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 28, - label = "R4OOR", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} -4 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 R!H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 29, - label = "R4OOR_SSS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 [Cd,Cs,CO] u0 {2,S} {4,S} -4 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 R!H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 30, - label = "R4OOR_SSSCO", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 [Cd,Cs] u0 {2,S} {4,S} -4 CO u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 R!H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 31, - label = "R4OOR_SSD", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 R!H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 32, - label = "R4OOR_SDS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 R!H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 33, - label = "R4OOR_DSS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 [Cd,Cs,CO] u0 {2,S} {4,S} -4 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 R!H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 34, - label = "R4OOR_DSD", + label = "R4OO_DSD", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 R!H u0 {6,S} +3 *6 Cd u0 {2,S} {4,D} +4 *5 Cd u0 {3,D} {5,S} +5 *2 Os u0 {4,S} {6,S} +6 *3 Os ux {5,S} """, kinetics = None, ) @@ -600,328 +267,143 @@ entry( index = 42, label = "R5OO", - group = "OR{R5OOH, R5OOR, R5OOJ}", - kinetics = None, -) - -entry( - index = 43, - label = "R5OOJ", - group = + group = """ -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} -4 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,[S,D]} -5 [CO,Cd,Cs,Sid,Sis,N] u0 {4,[S,D]} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u1 {6,S} -""", - kinetics = None, -) - -entry( - index = 44, - label = "R5OOH", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} -4 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,[S,D]} -5 [CO,Cd,Cs,Sid,Sis,N] u0 {4,[S,D]} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} +1 *1 R!H u1 {2,[S,D]} +2 *4 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 *5 R!H u0 {4,[S,D]} {6,S} +6 *2 Os u0 {5,S} {7,S} +7 *3 Os ux {6,S} """, kinetics = None, ) entry( index = 45, - label = "R5OOH_SSSS", + label = "R5OO_SSSS", group = """ -1 *1 [Cd,Cs] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 [Cd,Cs,CO] u0 {2,S} {4,S} -4 [Cd,Cs,CO] u0 {3,S} {5,S} -5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} +3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} +6 *2 Os u0 {5,S} {7,S} +7 *3 Os ux {6,S} """, kinetics = None, ) entry( index = 37, - label = "R5OOH_SSSSCO", + label = "R5OO_SSSSCO", group = """ -1 *1 [Cd,Cs] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 [Cd,Cs] u0 {2,S} {4,S} -4 [Cd,Cs] u0 {3,S} {5,S} -5 CO u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} +3 *6 [Cd,Cs] u0 {2,S} {4,S} +4 *7 [Cd,Cs] u0 {3,S} {5,S} +5 *5 CO u0 {4,S} {6,S} +6 *2 Os u0 {5,S} {7,S} +7 *3 Os ux {6,S} """, kinetics = None, ) entry( index = 38, - label = "R5OOH_SSSD", + label = "R5OO_SSSD", group = """ -1 *1 [Cd,Cs] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 [Cd,Cs,CO] u0 {2,S} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {4,D} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} +3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *7 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {4,D} {6,S} +6 *2 Os u0 {5,S} {7,S} +7 *3 Os ux {6,S} """, kinetics = None, ) entry( index = 39, - label = "R5OOH_SSDS", + label = "R5OO_SSDS", group = """ -1 *1 [Cd,Cs] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} +3 *6 Cd u0 {2,S} {4,D} +4 *7 Cd u0 {3,D} {5,S} +5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} +6 *2 Os u0 {5,S} {7,S} +7 *3 Os ux {6,S} """, kinetics = None, ) entry( index = 40, - label = "R5OOH_SDSS", + label = "R5OO_SDSS", group = """ -1 *1 [Cd,Cs] u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 [Cd,Cs,CO] u0 {3,S} {5,S} -5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} +3 *6 Cd u0 {2,D} {4,S} +4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} +6 *2 Os u0 {5,S} {7,S} +7 *3 Os ux {6,S} """, kinetics = None, ) entry( index = 41, - label = "R5OOH_DSSS", + label = "R5OO_DSSS", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} -3 [Cd,Cs,CO] u0 {2,S} {4,S} -4 [Cd,Cs,CO] u0 {3,S} {5,S} -5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} +3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} +6 *2 Os u0 {5,S} {7,S} +7 *3 Os ux {6,S} """, kinetics = None, ) entry( index = 42, - label = "R5OOH_SDSD", + label = "R5OO_SDSD", group = """ -1 *1 [Cd,Cs] u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {4,D} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *6 Cd u0 {2,D} {4,S} +4 *7 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {4,D} {6,S} +6 *2 Os u0 {5,S} {7,S} +7 *3 Os ux {6,S} """, kinetics = None, ) entry( index = 43, - label = "R5OOH_DSDS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cd u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 44, - label = "R5OOR", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} -4 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,[S,D]} -5 [CO,Cd,Cs,Sid,Sis,N] u0 {4,[S,D]} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 45, - label = "R5OOR_SSSS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 [Cd,Cs,CO] u0 {2,S} {4,S} -4 [Cd,Cs,CO] u0 {3,S} {5,S} -5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 46, - label = "R5OOR_SSSSCO", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 [Cd,Cs] u0 {2,S} {4,S} -4 [Cd,Cs] u0 {3,S} {5,S} -5 CO u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 47, - label = "R5OOR_SSSD", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 [Cd,Cs,CO] u0 {2,S} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {4,D} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 48, - label = "R5OOR_SSDS", + label = "R5OO_DSDS", group = """ -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 49, - label = "R5OOR_SDSS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 [Cd,Cs,CO] u0 {3,S} {5,S} -5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 50, - label = "R5OOR_DSSS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 [Cd,Cs,CO] u0 {2,S} {4,S} -4 [Cd,Cs,CO] u0 {3,S} {5,S} -5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 51, - label = "R5OOR_SDSD", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {4,D} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 52, - label = "R5OOR_DSDS", - group = -""" -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cd u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} +3 *6 Cd u0 {2,S} {4,D} +4 *7 Cd u0 {3,D} {5,S} +5 *5 Cd u0 {4,S} {6,S} +6 *2 Os u0 {5,S} {7,S} +7 *3 Os ux {6,S} """, kinetics = None, ) @@ -931,9 +413,8 @@ label = "Cd_rad_in", group = """ -1 *1 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 R u0 {1,S} +1 *1 Cd u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) @@ -943,9 +424,8 @@ label = "Cd_pri_rad_in", group = """ -1 *1 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 H u0 {1,S} +1 *1 Cd u1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) @@ -955,9 +435,8 @@ label = "Cd_sec_rad_in", group = """ -1 *1 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 R!H u0 {1,S} +1 *1 Cd u1 {2,S} +2 R!H u0 {1,S} """, kinetics = None, ) @@ -967,9 +446,8 @@ label = "Cd_rad_in/NonDeC", group = """ -1 *1 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 Cs u0 {1,S} +1 *1 Cd u1 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) @@ -979,9 +457,8 @@ label = "Cd_rad_in/NonDeO", group = """ -1 *1 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 O u0 {1,S} +1 *1 Cd u1 {2,S} +2 O u0 {1,S} """, kinetics = None, ) @@ -991,9 +468,8 @@ label = "Cd_rad_in/NonDeN", group = """ -1 *1 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 N3s u0 {1,S} +1 *1 Cd u1 {2,S} +2 N3s u0 {1,S} """, kinetics = None, ) @@ -1003,9 +479,8 @@ label = "Cd_rad_in/OneDe", group = """ -1 *1 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cd u1 {2,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) @@ -1015,9 +490,8 @@ label = "Cd_rad_out", group = """ -1 *1 C u1 {2,S} {3,D} -2 *4 C u0 {1,S} -3 Cd u0 {1,D} +1 *1 Cd u1 {2,D} +2 Cd u0 {1,D} """, kinetics = None, ) @@ -1027,10 +501,9 @@ label = "Cs_rad_intra", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) @@ -1040,10 +513,9 @@ label = "C_pri_rad_intra", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 *4 C u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -1053,10 +525,9 @@ label = "C_sec_rad_intra", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 Cs u1 {2,S} {3,S} 2 H u0 {1,S} -3 *4 C u0 {1,S} -4 R!H u0 {1,S} +3 R!H u0 {1,S} """, kinetics = None, ) @@ -1066,10 +537,9 @@ label = "C_rad/H/NonDeC_intra", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 Cs u1 {2,S} {3,S} 2 H u0 {1,S} -3 *4 C u0 {1,S} -4 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -1079,10 +549,9 @@ label = "C_rad/H/NonDeO_intra", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 *4 C u0 {1,S} -4 O u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Os u0 {1,S} """, kinetics = None, ) @@ -1092,10 +561,9 @@ label = "C_rad/H/NonDeN_intra", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 Cs u1 {2,S} {3,S} 2 H u0 {1,S} -3 *4 C u0 {1,S} -4 N3s u0 {1,S} +3 N3s u0 {1,S} """, kinetics = None, ) @@ -1105,10 +573,9 @@ label = "C_rad/H/OneDe_intra", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 Cs u1 {2,S} {3,S} 2 H u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} -4 *4 C u0 {1,S} """, kinetics = None, ) @@ -1118,10 +585,9 @@ label = "C_ter_rad_intra", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 R!H u0 {1,S} 3 R!H u0 {1,S} -4 R!H u0 {1,S} """, kinetics = None, ) @@ -1131,10 +597,9 @@ label = "C_rad/NonDeC_intra", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O] u0 {1,S} 3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} """, kinetics = None, ) @@ -1144,10 +609,9 @@ label = "C_rad/Cs3_intra", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} """, kinetics = None, ) @@ -1157,10 +621,9 @@ label = "C_rad/NDMustO_intra", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 O u0 {1,S} +3 [Cs,O] u0 {1,S} """, kinetics = None, ) @@ -1170,10 +633,9 @@ label = "C_rad/OneDe_intra", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 Cs u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO] u0 {1,S} -3 *4 C u0 {1,S} -4 [Cs,O] u0 {1,S} +3 [Cs,O] u0 {1,S} """, kinetics = None, ) @@ -1183,10 +645,9 @@ label = "C_rad/Cs2_intra", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 Cs u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO] u0 {1,S} -3 *4 C u0 {1,S} -4 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -1196,10 +657,9 @@ label = "C_rad/ODMustO_intra", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 Cs u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO] u0 {1,S} -3 *4 C u0 {1,S} -4 O u0 {1,S} +3 O u0 {1,S} """, kinetics = None, ) @@ -1209,10 +669,9 @@ label = "C_rad/TwoDe_intra", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 Cs u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO] u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} -4 *4 C u0 {1,S} """, kinetics = None, ) @@ -1227,68 +686,80 @@ kinetics = None, ) +entry( + index = 75, + label = "OO_intra", + group = +""" +1 *2 Os u0 {2,S} +2 *3 Os ux {1,S} +""", + kinetics = None, +) + +entry( + index = 76, + label = "OOJ", + group = +""" +1 *2 Os u0 {2,S} +2 *3 Os u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 77, + label = "OOH", + group = +""" +1 *2 Os u0 {2,S} +2 *3 Os u0 {1,S} {3,S} +3 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 78, + label = "OOR", + group = +""" +1 *2 Os u0 {2,S} +2 *3 Os u0 {1,S} {3,S} +3 R!H u0 {2,S} +""", + kinetics = None, +) + tree( """ L1: RnOO L2: R2OO - L3: R2OOJ - L4: R2OOJ_S - L3: R2OOH - L4: R2OOH_S - L4: R2OOH_SCO - L4: R2OOH_D - L3: R2OOR - L4: R2OOR_S - L4: R2OOR_SCO - L4: R2OOR_D + L3: R2OO_S + L4: R2OO_SCO + L3: R2OO_D L2: R3OO - L3: R3OOJ - L3: R3OOH - L4: R3OOH_SS - L5: R3OOH_SSCO - L4: R3OOH_SD - L4: R3OOH_DS - L3: R3OOR - L4: R3OOR_SS - L5: R3OOR_SSCO - L4: R3OOR_SD - L4: R3OOR_DS + L3: R3OO_SS + L4: R3OO_SSCO + L3: R3OO_SD + L3: R3OO_DS L2: R4OO - L3: R4OOJ - L3: R4OOH - L4: R4OOH_SSS - L5: R4OOH_SSSCO - L4: R4OOH_SSD - L4: R4OOH_SDS - L4: R4OOH_DSS - L4: R4OOH_DSD - L3: R4OOR - L4: R4OOR_SSS - L5: R4OOR_SSSCO - L4: R4OOR_SSD - L4: R4OOR_SDS - L4: R4OOR_DSS - L4: R4OOR_DSD + L3: R4OO_SSS + L4: R4OO_SSSCO + L3: R4OO_SSD + L3: R4OO_SDS + L3: R4OO_DSS + L3: R4OO_DSD L2: R5OO - L3: R5OOJ - L3: R5OOH - L4: R5OOH_SSSS - L5: R5OOH_SSSSCO - L4: R5OOH_SSSD - L4: R5OOH_SSDS - L4: R5OOH_SDSS - L4: R5OOH_DSSS - L4: R5OOH_SDSD - L4: R5OOH_DSDS - L3: R5OOR - L4: R5OOR_SSSS - L5: R5OOR_SSSSCO - L4: R5OOR_SSSD - L4: R5OOR_SSDS - L4: R5OOR_SDSS - L4: R5OOR_DSSS - L4: R5OOR_SDSD - L4: R5OOR_DSDS + L3: R5OO_SSSS + L4: R5OO_SSSSCO + L3: R5OO_SSSD + L3: R5OO_SSDS + L3: R5OO_SDSS + L3: R5OO_DSSS + L3: R5OO_SDSD + L3: R5OO_DSDS L1: Y_rad_intra L2: Cd_rad_in L3: Cd_pri_rad_in @@ -1314,6 +785,10 @@ L5: C_rad/ODMustO_intra L4: C_rad/TwoDe_intra L2: N_rad +L1: OO_intra + L2: OOJ + L2: OOH + L2: OOR """ ) diff --git a/input/kinetics/families/Cyclic_Ether_Formation/groups_OLD.py b/input/kinetics/families/Cyclic_Ether_Formation/groups_OLD.py new file mode 100644 index 0000000000..8af8777388 --- /dev/null +++ b/input/kinetics/families/Cyclic_Ether_Formation/groups_OLD.py @@ -0,0 +1,1319 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cyclic_Ether_Formation/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["RnOO"], products=["RO", "OR"], ownReverse=False) + +reverse = "OH+CyclicEther_Form_Alkyl-hydroperoxyl" + +recipe(actions=[ + ['BREAK_BOND', '*2', 'S', '*3'], + ['FORM_BOND', '*1', 'S', '*2'], + ['GAIN_RADICAL', '*3', '1'], + ['LOSE_RADICAL', '*1', '1'], +]) + +entry( + index = 1, + label = "RnOO", + group = "OR{R2OO, R3OO, R4OO, R5OO}", + kinetics = None, +) + +entry( + index = 2, + label = "Y_rad_intra", + group = +""" +1 *1 R!H u1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "R2OO", + group = "OR{R2OOH, R2OOR, R2OOJ}", + kinetics = None, +) + +entry( + index = 4, + label = "R2OOJ", + group = +""" +1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} +2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 O u1 {3,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "R2OOJ_S", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 O u1 {3,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "R2OOH", + group = +""" +1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} +2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 O u0 {3,S} {5,S} +5 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "R2OOH_S", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 O u0 {3,S} {5,S} +5 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "R2OOH_SCO", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 CO u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 O u0 {3,S} {5,S} +5 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "R2OOH_D", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 O u0 {3,S} {5,S} +5 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "R2OOR", + group = +""" +1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} +2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 O u0 {3,S} {5,S} +5 R!H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "R2OOR_S", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 O u0 {3,S} {5,S} +5 R!H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "R2OOR_SCO", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 CO u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 O u0 {3,S} {5,S} +5 R!H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "R2OOR_D", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 O u0 {3,S} {5,S} +5 R!H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "R3OO", + group = "OR{R3OOH, R3OOR, R3OOJ}", + kinetics = None, +) + +entry( + index = 15, + label = "R3OOJ", + group = +""" +1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} +2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} +3 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,S} +4 *2 O u0 {3,S} {5,S} +5 *3 O u1 {4,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "R3OOH", + group = +""" +1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} +2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} +3 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,S} +4 *2 O u0 {3,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "R3OOH_SS", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *2 O u0 {3,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "R3OOH_SSCO", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *5 CO u0 {2,S} {4,S} +4 *2 O u0 {3,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "R3OOH_SD", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 O u0 {3,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "R3OOH_DS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *2 O u0 {3,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "R3OOR", + group = +""" +1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} +2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} +3 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,S} +4 *2 O u0 {3,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 R!H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "R3OOR_SS", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *2 O u0 {3,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 R!H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "R3OOR_SSCO", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *5 CO u0 {2,S} {4,S} +4 *2 O u0 {3,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 R!H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 19, + label = "R3OOR_SD", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 O u0 {3,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 R!H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 20, + label = "R3OOR_DS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *2 O u0 {3,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 R!H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 26, + label = "R4OO", + group = "OR{R4OOH, R4OOR, R4OOJ}", + kinetics = None, +) + +entry( + index = 27, + label = "R4OOJ", + group = +""" +1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} +2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} +3 *6 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} +4 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u1 {5,S} +""", + kinetics = None, +) + +entry( + index = 28, + label = "R4OOH", + group = +""" +1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} +2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} +3 *6 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} +4 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 29, + label = "R4OOH_SSS", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 23, + label = "R4OOH_SSSCO", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 [Cd,Cs] u0 {2,S} {4,S} +4 *5 CO u0 {3,S} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 24, + label = "R4OOH_SSD", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *5 Cd u0 {3,D} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 25, + label = "R4OOH_SDS", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *6 Cd u0 {2,D} {4,S} +4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 26, + label = "R4OOH_DSS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 27, + label = "R4OOH_DSD", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *5 Cd u0 {3,D} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 28, + label = "R4OOR", + group = +""" +1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} +2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} +3 *6 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} +4 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 R!H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 29, + label = "R4OOR_SSS", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 R!H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 30, + label = "R4OOR_SSSCO", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 [Cd,Cs] u0 {2,S} {4,S} +4 *5 CO u0 {3,S} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 R!H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 31, + label = "R4OOR_SSD", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *5 Cd u0 {3,D} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 R!H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 32, + label = "R4OOR_SDS", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *6 Cd u0 {2,D} {4,S} +4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 R!H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 33, + label = "R4OOR_DSS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 R!H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 34, + label = "R4OOR_DSD", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *5 Cd u0 {3,D} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 R!H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 42, + label = "R5OO", + group = "OR{R5OOH, R5OOR, R5OOJ}", + kinetics = None, +) + +entry( + index = 43, + label = "R5OOJ", + group = +""" +1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} +2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} +3 *6 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} +4 *7 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,[S,D]} +5 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {4,[S,D]} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u1 {6,S} +""", + kinetics = None, +) + +entry( + index = 44, + label = "R5OOH", + group = +""" +1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} +2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} +3 *6 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} +4 *7 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,[S,D]} +5 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {4,[S,D]} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 45, + label = "R5OOH_SSSS", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 37, + label = "R5OOH_SSSSCO", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 [Cd,Cs] u0 {2,S} {4,S} +4 *7 [Cd,Cs] u0 {3,S} {5,S} +5 *5 CO u0 {4,S} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 38, + label = "R5OOH_SSSD", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *7 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {4,D} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 39, + label = "R5OOH_SSDS", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *7 Cd u0 {3,D} {5,S} +5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 40, + label = "R5OOH_SDSS", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *6 Cd u0 {2,D} {4,S} +4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 41, + label = "R5OOH_DSSS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 42, + label = "R5OOH_SDSD", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *6 Cd u0 {2,D} {4,S} +4 *7 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {4,D} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 43, + label = "R5OOH_DSDS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *7 Cd u0 {3,D} {5,S} +5 *5 Cd u0 {4,S} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 44, + label = "R5OOR", + group = +""" +1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} +2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} +3 *6 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} +4 *7 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,[S,D]} +5 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {4,[S,D]} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 R!H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 45, + label = "R5OOR_SSSS", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 R!H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 46, + label = "R5OOR_SSSSCO", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 [Cd,Cs] u0 {2,S} {4,S} +4 *7 [Cd,Cs] u0 {3,S} {5,S} +5 *5 CO u0 {4,S} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 R!H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 47, + label = "R5OOR_SSSD", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *7 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {4,D} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 R!H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 48, + label = "R5OOR_SSDS", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *7 Cd u0 {3,D} {5,S} +5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 R!H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 49, + label = "R5OOR_SDSS", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *6 Cd u0 {2,D} {4,S} +4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 R!H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 50, + label = "R5OOR_DSSS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} +5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 R!H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 51, + label = "R5OOR_SDSD", + group = +""" +1 *1 [Cd,Cs] u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *6 Cd u0 {2,D} {4,S} +4 *7 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {4,D} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 R!H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 52, + label = "R5OOR_DSDS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *7 Cd u0 {3,D} {5,S} +5 *5 Cd u0 {4,S} {6,S} +6 *2 O u0 {5,S} {7,S} +7 *3 O u0 {6,S} {8,S} +8 R!H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 53, + label = "Cd_rad_in", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 *4 C u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 54, + label = "Cd_pri_rad_in", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 *4 C u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 55, + label = "Cd_sec_rad_in", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 *4 C u0 {1,D} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 56, + label = "Cd_rad_in/NonDeC", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 *4 C u0 {1,D} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 57, + label = "Cd_rad_in/NonDeO", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 *4 C u0 {1,D} +3 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 75, + label = "Cd_rad_in/NonDeN", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 *4 C u0 {1,D} +3 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 58, + label = "Cd_rad_in/OneDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 *4 C u0 {1,D} +3 [Cd,Ct,Cb,CO] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 59, + label = "Cd_rad_out", + group = +""" +1 *1 C u1 {2,S} {3,D} +2 *4 C u0 {1,S} +3 Cd u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 60, + label = "Cs_rad_intra", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 *4 C u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 61, + label = "C_pri_rad_intra", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 *4 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 62, + label = "C_sec_rad_intra", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 *4 C u0 {1,S} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 63, + label = "C_rad/H/NonDeC_intra", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 *4 C u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 64, + label = "C_rad/H/NonDeO_intra", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 *4 C u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 76, + label = "C_rad/H/NonDeN_intra", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 *4 C u0 {1,S} +4 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 65, + label = "C_rad/H/OneDe_intra", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 *4 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 66, + label = "C_ter_rad_intra", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 *4 C u0 {1,S} +3 R!H u0 {1,S} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 67, + label = "C_rad/NonDeC_intra", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 *4 C u0 {1,S} +3 [Cs,O] u0 {1,S} +4 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 68, + label = "C_rad/Cs3_intra", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 *4 C u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 69, + label = "C_rad/NDMustO_intra", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 *4 C u0 {1,S} +3 O u0 {1,S} +4 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 70, + label = "C_rad/OneDe_intra", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 *4 C u0 {1,S} +4 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 71, + label = "C_rad/Cs2_intra", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 *4 C u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 72, + label = "C_rad/ODMustO_intra", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 *4 C u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 73, + label = "C_rad/TwoDe_intra", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 *4 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 74, + label = "N_rad", + group = +""" +1 *1 N u1 +""", + kinetics = None, +) + +tree( +""" +L1: RnOO + L2: R2OO + L3: R2OOJ + L4: R2OOJ_S + L3: R2OOH + L4: R2OOH_S + L4: R2OOH_SCO + L4: R2OOH_D + L3: R2OOR + L4: R2OOR_S + L4: R2OOR_SCO + L4: R2OOR_D + L2: R3OO + L3: R3OOJ + L3: R3OOH + L4: R3OOH_SS + L5: R3OOH_SSCO + L4: R3OOH_SD + L4: R3OOH_DS + L3: R3OOR + L4: R3OOR_SS + L5: R3OOR_SSCO + L4: R3OOR_SD + L4: R3OOR_DS + L2: R4OO + L3: R4OOJ + L3: R4OOH + L4: R4OOH_SSS + L5: R4OOH_SSSCO + L4: R4OOH_SSD + L4: R4OOH_SDS + L4: R4OOH_DSS + L4: R4OOH_DSD + L3: R4OOR + L4: R4OOR_SSS + L5: R4OOR_SSSCO + L4: R4OOR_SSD + L4: R4OOR_SDS + L4: R4OOR_DSS + L4: R4OOR_DSD + L2: R5OO + L3: R5OOJ + L3: R5OOH + L4: R5OOH_SSSS + L5: R5OOH_SSSSCO + L4: R5OOH_SSSD + L4: R5OOH_SSDS + L4: R5OOH_SDSS + L4: R5OOH_DSSS + L4: R5OOH_SDSD + L4: R5OOH_DSDS + L3: R5OOR + L4: R5OOR_SSSS + L5: R5OOR_SSSSCO + L4: R5OOR_SSSD + L4: R5OOR_SSDS + L4: R5OOR_SDSS + L4: R5OOR_DSSS + L4: R5OOR_SDSD + L4: R5OOR_DSDS +L1: Y_rad_intra + L2: Cd_rad_in + L3: Cd_pri_rad_in + L3: Cd_sec_rad_in + L4: Cd_rad_in/NonDeC + L4: Cd_rad_in/NonDeO + L4: Cd_rad_in/NonDeN + L4: Cd_rad_in/OneDe + L2: Cd_rad_out + L2: Cs_rad_intra + L3: C_pri_rad_intra + L3: C_sec_rad_intra + L4: C_rad/H/NonDeC_intra + L4: C_rad/H/NonDeO_intra + L4: C_rad/H/NonDeN_intra + L4: C_rad/H/OneDe_intra + L3: C_ter_rad_intra + L4: C_rad/NonDeC_intra + L5: C_rad/Cs3_intra + L5: C_rad/NDMustO_intra + L4: C_rad/OneDe_intra + L5: C_rad/Cs2_intra + L5: C_rad/ODMustO_intra + L4: C_rad/TwoDe_intra + L2: N_rad +""" +) + diff --git a/input/kinetics/families/Cyclic_Ether_Formation/rules.py b/input/kinetics/families/Cyclic_Ether_Formation/rules.py index bc48831eda..dd84d00119 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/rules.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/rules.py @@ -8,7 +8,7 @@ """ entry( index = 812, - label = "RnOO;Y_rad_intra", + label = "RnOO;Y_rad_intra;OO_intra", kinetics = ArrheniusEP( A = (1e+11, 's^-1'), n = 0, @@ -22,7 +22,7 @@ entry( index = 813, - label = "R2OOH_S;C_pri_rad_intra", + label = "R2OO_S;C_pri_rad_intra;OOH", kinetics = ArrheniusEP( A = (3.98e+12, 's^-1', '*|/', 1.2), n = 0, @@ -37,7 +37,7 @@ entry( index = 813, - label = "R2OOR_S;C_pri_rad_intra", + label = "R2OO_S;C_pri_rad_intra;OOR", kinetics = ArrheniusEP( A = (3.98e+12, 's^-1', '*|/', 1.2), n = 0, @@ -52,7 +52,7 @@ entry( index = 814, - label = "R2OOH_S;C_sec_rad_intra", + label = "R2OO_S;C_sec_rad_intra;OOH", kinetics = ArrheniusEP( A = (1.38e+12, 's^-1', '*|/', 1.2), n = 0, @@ -67,7 +67,7 @@ entry( index = 814, - label = "R2OOR_S;C_sec_rad_intra", + label = "R2OO_S;C_sec_rad_intra;OOR", kinetics = ArrheniusEP( A = (1.38e+12, 's^-1', '*|/', 1.2), n = 0, @@ -82,7 +82,7 @@ entry( index = 815, - label = "R2OOR_S;C_ter_rad_intra", + label = "R2OO_S;C_ter_rad_intra;OOR", kinetics = ArrheniusEP( A = (3.09e+12, 's^-1', '*|/', 1.2), n = 0, @@ -97,7 +97,7 @@ entry( index = 815, - label = "R2OOH_S;C_ter_rad_intra", + label = "R2OO_S;C_ter_rad_intra;OOH", kinetics = ArrheniusEP( A = (3.09e+12, 's^-1', '*|/', 1.2), n = 0, @@ -112,7 +112,7 @@ entry( index = 816, - label = "R3OOH_SS;C_pri_rad_intra", + label = "R3OO_SS;C_pri_rad_intra;OOH", kinetics = ArrheniusEP( A = (4.47e+11, 's^-1', '*|/', 1.74), n = 0, @@ -127,7 +127,7 @@ entry( index = 816, - label = "R3OOR_SS;C_pri_rad_intra", + label = "R3OO_SS;C_pri_rad_intra;OOR", kinetics = ArrheniusEP( A = (4.47e+11, 's^-1', '*|/', 1.74), n = 0, @@ -142,7 +142,7 @@ entry( index = 817, - label = "R3OOH_SS;C_sec_rad_intra", + label = "R3OO_SS;C_sec_rad_intra;OOH", kinetics = ArrheniusEP( A = (2.04e+11, 's^-1', '*|/', 1.74), n = 0, @@ -157,7 +157,7 @@ entry( index = 817, - label = "R3OOR_SS;C_sec_rad_intra", + label = "R3OO_SS;C_sec_rad_intra;OOR", kinetics = ArrheniusEP( A = (2.04e+11, 's^-1', '*|/', 1.74), n = 0, @@ -172,7 +172,7 @@ entry( index = 818, - label = "R3OOR_SS;C_ter_rad_intra", + label = "R3OO_SS;C_ter_rad_intra;OOR", kinetics = ArrheniusEP( A = (3.31e+11, 's^-1', '*|/', 1.74), n = 0, @@ -187,7 +187,7 @@ entry( index = 818, - label = "R3OOH_SS;C_ter_rad_intra", + label = "R3OO_SS;C_ter_rad_intra;OOH", kinetics = ArrheniusEP( A = (3.31e+11, 's^-1', '*|/', 1.74), n = 0, @@ -202,7 +202,7 @@ entry( index = 819, - label = "R4OOR_SSS;C_pri_rad_intra", + label = "R4OO_SSS;C_pri_rad_intra;OOR", kinetics = ArrheniusEP( A = (5.13e+10, 's^-1', '*|/', 1.41), n = 0, @@ -217,7 +217,7 @@ entry( index = 819, - label = "R4OOH_SSS;C_pri_rad_intra", + label = "R4OO_SSS;C_pri_rad_intra;OOH", kinetics = ArrheniusEP( A = (5.13e+10, 's^-1', '*|/', 1.41), n = 0, @@ -232,7 +232,7 @@ entry( index = 820, - label = "R4OOR_SSS;C_sec_rad_intra", + label = "R4OO_SSS;C_sec_rad_intra;OOR", kinetics = ArrheniusEP( A = (3.63e+10, 's^-1', '*|/', 1.41), n = 0, @@ -247,7 +247,7 @@ entry( index = 820, - label = "R4OOH_SSS;C_sec_rad_intra", + label = "R4OO_SSS;C_sec_rad_intra;OOH", kinetics = ArrheniusEP( A = (3.63e+10, 's^-1', '*|/', 1.41), n = 0, @@ -262,7 +262,7 @@ entry( index = 821, - label = "R4OOR_SSS;C_ter_rad_intra", + label = "R4OO_SSS;C_ter_rad_intra;OOR", kinetics = ArrheniusEP( A = (2.57e+10, 's^-1', '*|/', 1.41), n = 0, @@ -277,7 +277,7 @@ entry( index = 821, - label = "R4OOH_SSS;C_ter_rad_intra", + label = "R4OO_SSS;C_ter_rad_intra;OOH", kinetics = ArrheniusEP( A = (2.57e+10, 's^-1', '*|/', 1.41), n = 0, @@ -292,7 +292,7 @@ entry( index = 822, - label = "R2OOR_S;Cs_rad_intra", + label = "R2OO_S;Cs_rad_intra;OOR", kinetics = ArrheniusEP( A = (6e+11, 's^-1'), n = 0, @@ -307,7 +307,7 @@ entry( index = 822, - label = "R2OOH_S;Cs_rad_intra", + label = "R2OO_S;Cs_rad_intra;OOH", kinetics = ArrheniusEP( A = (6e+11, 's^-1'), n = 0, @@ -322,7 +322,7 @@ entry( index = 823, - label = "R3OOR_SS;Cs_rad_intra", + label = "R3OO_SS;Cs_rad_intra;OOR", kinetics = ArrheniusEP( A = (7.5e+10, 's^-1'), n = 0, @@ -337,7 +337,7 @@ entry( index = 823, - label = "R3OOH_SS;Cs_rad_intra", + label = "R3OO_SS;Cs_rad_intra;OOH", kinetics = ArrheniusEP( A = (7.5e+10, 's^-1'), n = 0, @@ -352,7 +352,7 @@ entry( index = 824, - label = "R4OOR_SSS;Cs_rad_intra", + label = "R4OO_SSS;Cs_rad_intra;OOR", kinetics = ArrheniusEP( A = (9.38e+09, 's^-1'), n = 0, @@ -367,7 +367,7 @@ entry( index = 824, - label = "R4OOH_SSS;Cs_rad_intra", + label = "R4OO_SSS;Cs_rad_intra;OOH", kinetics = ArrheniusEP( A = (9.38e+09, 's^-1'), n = 0, @@ -382,7 +382,7 @@ entry( index = 825, - label = "R5OOH_SSSS;Cs_rad_intra", + label = "R5OO_SSSS;Cs_rad_intra;OOH", kinetics = ArrheniusEP( A = (1.17e+09, 's^-1'), n = 0, @@ -397,7 +397,7 @@ entry( index = 825, - label = "R5OOR_SSSS;Cs_rad_intra", + label = "R5OO_SSSS;Cs_rad_intra;OOR", kinetics = ArrheniusEP( A = (1.17e+09, 's^-1'), n = 0, @@ -412,7 +412,7 @@ entry( index = 826, - label = "R5OOR_SSSSCO;Cs_rad_intra", + label = "R5OO_SSSSCO;Cs_rad_intra;OOR", kinetics = ArrheniusEP( A = (1.27e+08, 's^-1'), n = 0.77, @@ -427,7 +427,7 @@ entry( index = 826, - label = "R5OOH_SSSSCO;Cs_rad_intra", + label = "R5OO_SSSSCO;Cs_rad_intra;OOH", kinetics = ArrheniusEP( A = (1.27e+08, 's^-1'), n = 0.77, @@ -442,7 +442,7 @@ entry( index = 827, - label = "R2OOR_SCO;Cs_rad_intra", + label = "R2OO_SCO;Cs_rad_intra;OOR", kinetics = ArrheniusEP( A = (6.92e+15, 's^-1'), n = -0.53, @@ -457,7 +457,7 @@ entry( index = 827, - label = "R2OOH_SCO;Cs_rad_intra", + label = "R2OO_SCO;Cs_rad_intra;OOH", kinetics = ArrheniusEP( A = (6.92e+15, 's^-1'), n = -0.53, @@ -472,7 +472,7 @@ entry( index = 828, - label = "R4OOR_SSSCO;Cs_rad_intra", + label = "R4OO_SSSCO;Cs_rad_intra;OOR", kinetics = ArrheniusEP( A = (1.27e+08, 's^-1'), n = 0.77, @@ -487,7 +487,7 @@ entry( index = 828, - label = "R4OOH_SSSCO;Cs_rad_intra", + label = "R4OO_SSSCO;Cs_rad_intra;OOH", kinetics = ArrheniusEP( A = (1.27e+08, 's^-1'), n = 0.77, @@ -502,7 +502,7 @@ entry( index = 829, - label = "R3OOH_SSCO;Cs_rad_intra", + label = "R3OO_SSCO;Cs_rad_intra;OOH", kinetics = ArrheniusEP( A = (1.27e+08, 's^-1'), n = 0.77, @@ -517,7 +517,7 @@ entry( index = 829, - label = "R3OOR_SSCO;Cs_rad_intra", + label = "R3OO_SSCO;Cs_rad_intra;OOR", kinetics = ArrheniusEP( A = (1.27e+08, 's^-1'), n = 0.77, @@ -532,7 +532,7 @@ entry( index = 830, - label = "R2OOJ_S;C_pri_rad_intra", + label = "R2OO_S;C_pri_rad_intra;OOJ", kinetics = ArrheniusEP( A = (1.62e+09, 's^-1'), n = 1.1, @@ -547,7 +547,7 @@ entry( index = 831, - label = "R2OOJ_S;C_pri_rad_intra", + label = "R2OO_S;C_pri_rad_intra;OOJ", kinetics = ArrheniusEP( A = (1.61e+09, 's^-1'), n = 1.09, @@ -562,7 +562,7 @@ entry( index = 832, - label = "R2OOJ_S;C_rad/H/NonDeC_intra", + label = "R2OO_S;C_rad/H/NonDeC_intra;OOJ", kinetics = ArrheniusEP( A = (3.27e+09, 's^-1'), n = 1.06, diff --git a/input/kinetics/families/Cyclic_Ether_Formation/rules_old.py b/input/kinetics/families/Cyclic_Ether_Formation/rules_old.py new file mode 100644 index 0000000000..bc48831eda --- /dev/null +++ b/input/kinetics/families/Cyclic_Ether_Formation/rules_old.py @@ -0,0 +1,577 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cyclic_Ether_Formation/rules" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 812, + label = "RnOO;Y_rad_intra", + kinetics = ArrheniusEP( + A = (1e+11, 's^-1'), + n = 0, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, +) + +entry( + index = 813, + label = "R2OOH_S;C_pri_rad_intra", + kinetics = ArrheniusEP( + A = (3.98e+12, 's^-1', '*|/', 1.2), + n = 0, + alpha = (1.3, '', '+|-', 0.3), + E0 = (37, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 813, + label = "R2OOR_S;C_pri_rad_intra", + kinetics = ArrheniusEP( + A = (3.98e+12, 's^-1', '*|/', 1.2), + n = 0, + alpha = (1.3, '', '+|-', 0.3), + E0 = (37, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 814, + label = "R2OOH_S;C_sec_rad_intra", + kinetics = ArrheniusEP( + A = (1.38e+12, 's^-1', '*|/', 1.2), + n = 0, + alpha = (1.3, '', '+|-', 0.3), + E0 = (37, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 814, + label = "R2OOR_S;C_sec_rad_intra", + kinetics = ArrheniusEP( + A = (1.38e+12, 's^-1', '*|/', 1.2), + n = 0, + alpha = (1.3, '', '+|-', 0.3), + E0 = (37, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 815, + label = "R2OOR_S;C_ter_rad_intra", + kinetics = ArrheniusEP( + A = (3.09e+12, 's^-1', '*|/', 1.2), + n = 0, + alpha = (1.3, '', '+|-', 0.3), + E0 = (37, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 815, + label = "R2OOH_S;C_ter_rad_intra", + kinetics = ArrheniusEP( + A = (3.09e+12, 's^-1', '*|/', 1.2), + n = 0, + alpha = (1.3, '', '+|-', 0.3), + E0 = (37, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 816, + label = "R3OOH_SS;C_pri_rad_intra", + kinetics = ArrheniusEP( + A = (4.47e+11, 's^-1', '*|/', 1.74), + n = 0, + alpha = (1, '', '+|-', 0.1), + E0 = (38.2, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 816, + label = "R3OOR_SS;C_pri_rad_intra", + kinetics = ArrheniusEP( + A = (4.47e+11, 's^-1', '*|/', 1.74), + n = 0, + alpha = (1, '', '+|-', 0.1), + E0 = (38.2, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 817, + label = "R3OOH_SS;C_sec_rad_intra", + kinetics = ArrheniusEP( + A = (2.04e+11, 's^-1', '*|/', 1.74), + n = 0, + alpha = (1, '', '+|-', 0.1), + E0 = (38.2, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 817, + label = "R3OOR_SS;C_sec_rad_intra", + kinetics = ArrheniusEP( + A = (2.04e+11, 's^-1', '*|/', 1.74), + n = 0, + alpha = (1, '', '+|-', 0.1), + E0 = (38.2, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 818, + label = "R3OOR_SS;C_ter_rad_intra", + kinetics = ArrheniusEP( + A = (3.31e+11, 's^-1', '*|/', 1.74), + n = 0, + alpha = (1, '', '+|-', 0.1), + E0 = (38.2, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 818, + label = "R3OOH_SS;C_ter_rad_intra", + kinetics = ArrheniusEP( + A = (3.31e+11, 's^-1', '*|/', 1.74), + n = 0, + alpha = (1, '', '+|-', 0.1), + E0 = (38.2, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 819, + label = "R4OOR_SSS;C_pri_rad_intra", + kinetics = ArrheniusEP( + A = (5.13e+10, 's^-1', '*|/', 1.41), + n = 0, + alpha = 0, + E0 = (14.8, 'kcal/mol', '+|-', 2), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 819, + label = "R4OOH_SSS;C_pri_rad_intra", + kinetics = ArrheniusEP( + A = (5.13e+10, 's^-1', '*|/', 1.41), + n = 0, + alpha = 0, + E0 = (14.8, 'kcal/mol', '+|-', 2), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 820, + label = "R4OOR_SSS;C_sec_rad_intra", + kinetics = ArrheniusEP( + A = (3.63e+10, 's^-1', '*|/', 1.41), + n = 0, + alpha = 0, + E0 = (13, 'kcal/mol', '+|-', 2.5), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 820, + label = "R4OOH_SSS;C_sec_rad_intra", + kinetics = ArrheniusEP( + A = (3.63e+10, 's^-1', '*|/', 1.41), + n = 0, + alpha = 0, + E0 = (13, 'kcal/mol', '+|-', 2.5), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 821, + label = "R4OOR_SSS;C_ter_rad_intra", + kinetics = ArrheniusEP( + A = (2.57e+10, 's^-1', '*|/', 1.41), + n = 0, + alpha = 0, + E0 = (11.5, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 821, + label = "R4OOH_SSS;C_ter_rad_intra", + kinetics = ArrheniusEP( + A = (2.57e+10, 's^-1', '*|/', 1.41), + n = 0, + alpha = 0, + E0 = (11.5, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", +) + +entry( + index = 822, + label = "R2OOR_S;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (6e+11, 's^-1'), + n = 0, + alpha = 0, + E0 = (22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", +) + +entry( + index = 822, + label = "R2OOH_S;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (6e+11, 's^-1'), + n = 0, + alpha = 0, + E0 = (22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", +) + +entry( + index = 823, + label = "R3OOR_SS;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (7.5e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (15.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", +) + +entry( + index = 823, + label = "R3OOH_SS;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (7.5e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (15.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", +) + +entry( + index = 824, + label = "R4OOR_SSS;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (9.38e+09, 's^-1'), + n = 0, + alpha = 0, + E0 = (7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", +) + +entry( + index = 824, + label = "R4OOH_SSS;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (9.38e+09, 's^-1'), + n = 0, + alpha = 0, + E0 = (7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", +) + +entry( + index = 825, + label = "R5OOH_SSSS;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (1.17e+09, 's^-1'), + n = 0, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", +) + +entry( + index = 825, + label = "R5OOR_SSSS;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (1.17e+09, 's^-1'), + n = 0, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", +) + +entry( + index = 826, + label = "R5OOR_SSSSCO;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (1.27e+08, 's^-1'), + n = 0.77, + alpha = 0, + E0 = (18.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", +) + +entry( + index = 826, + label = "R5OOH_SSSSCO;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (1.27e+08, 's^-1'), + n = 0.77, + alpha = 0, + E0 = (18.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", +) + +entry( + index = 827, + label = "R2OOR_SCO;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (6.92e+15, 's^-1'), + n = -0.53, + alpha = 0, + E0 = (24.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", +) + +entry( + index = 827, + label = "R2OOH_SCO;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (6.92e+15, 's^-1'), + n = -0.53, + alpha = 0, + E0 = (24.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", +) + +entry( + index = 828, + label = "R4OOR_SSSCO;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (1.27e+08, 's^-1'), + n = 0.77, + alpha = 0, + E0 = (18.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Estimate (Same as 5 memebered ring)""", +) + +entry( + index = 828, + label = "R4OOH_SSSCO;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (1.27e+08, 's^-1'), + n = 0.77, + alpha = 0, + E0 = (18.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Estimate (Same as 5 memebered ring)""", +) + +entry( + index = 829, + label = "R3OOH_SSCO;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (1.27e+08, 's^-1'), + n = 0.77, + alpha = 0, + E0 = (18.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Estimate (Same as 5 memebered ring)""", +) + +entry( + index = 829, + label = "R3OOR_SSCO;Cs_rad_intra", + kinetics = ArrheniusEP( + A = (1.27e+08, 's^-1'), + n = 0.77, + alpha = 0, + E0 = (18.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Estimate (Same as 5 memebered ring)""", +) + +entry( + index = 830, + label = "R2OOJ_S;C_pri_rad_intra", + kinetics = ArrheniusEP( + A = (1.62e+09, 's^-1'), + n = 1.1, + alpha = 0, + E0 = (31.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", +) + +entry( + index = 831, + label = "R2OOJ_S;C_pri_rad_intra", + kinetics = ArrheniusEP( + A = (1.61e+09, 's^-1'), + n = 1.09, + alpha = 0, + E0 = (29.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", +) + +entry( + index = 832, + label = "R2OOJ_S;C_rad/H/NonDeC_intra", + kinetics = ArrheniusEP( + A = (3.27e+09, 's^-1'), + n = 1.06, + alpha = 0, + E0 = (31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", +) + diff --git a/input/kinetics/families/Intra_Disproportionation/groups.py b/input/kinetics/families/Intra_Disproportionation/groups.py index 451b9a84c8..184a6bf9e9 100644 --- a/input/kinetics/families/Intra_Disproportionation/groups.py +++ b/input/kinetics/families/Intra_Disproportionation/groups.py @@ -19,6 +19,8 @@ ['LOSE_RADICAL', '*3', '1'], ]) +boundaryAtoms = ["*1", "*3"] + entry( index = 1, label = "Rn", @@ -72,7 +74,7 @@ group = """ 1 *1 R!H u1 {2,[S,D,B,T]} -2 R!H u0 {1,[S,D,B,T]} {3,[S,D,B]} +2 *5 R!H u0 {1,[S,D,B,T]} {3,[S,D,B]} 3 *2 R!H u0 {2,[S,D,B]} {4,S} {5,S} 4 *3 R!H u1 {3,S} 5 *4 H u0 {3,S} @@ -93,7 +95,7 @@ group = """ 1 *1 R!H u1 {2,[S,D,B,T]} -2 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} +2 *5 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} 3 *3 R!H u1 {2,[S,D,B,T]} {4,S} 4 *2 R!H u0 {3,S} {5,S} 5 *4 H u0 {4,S} @@ -107,8 +109,8 @@ group = """ 1 *1 R!H u1 {2,[S,D,B,T]} -2 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} -3 R!H u0 {2,[S,D,B,T]} {4,[S,D,B]} +2 *5 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} +3 *6 R!H u0 {2,[S,D,B,T]} {4,[S,D,B]} 4 *2 R!H u0 {3,[S,D,B]} {5,S} {6,S} 5 *3 R!H u1 {4,S} 6 *4 H u0 {4,S} @@ -129,8 +131,8 @@ group = """ 1 *1 R!H u1 {2,[S,D,B,T]} -2 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} -3 R!H u0 {2,[S,D,B,T]} {4,[S,D,B,T]} +2 *5 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} +3 *6 R!H u0 {2,[S,D,B,T]} {4,[S,D,B,T]} 4 *3 R!H u1 {3,[S,D,B,T]} {5,S} 5 *2 R!H u0 {4,S} {6,S} 6 *4 H u0 {5,S} @@ -144,9 +146,9 @@ group = """ 1 *1 R!H u1 {2,[S,D,B,T]} -2 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} -3 R!H u0 {2,[S,D,B,T]} {4,[S,D,B,T]} -4 R!H u0 {3,[S,D,B,T]} {5,[S,D,B]} +2 *5 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} +3 *7 R!H u0 {2,[S,D,B,T]} {4,[S,D,B,T]} +4 *6 R!H u0 {3,[S,D,B,T]} {5,[S,D,B]} 5 *2 R!H u0 {4,[S,D,B]} {6,S} {7,S} 6 *3 R!H u1 {5,S} 7 *4 H u0 {5,S} @@ -167,9 +169,9 @@ group = """ 1 *1 R!H u1 {2,[S,D,B,T]} -2 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} -3 R!H u0 {2,[S,D,B,T]} {4,[S,D,B,T]} -4 R!H u0 {3,[S,D,B,T]} {5,[S,D,B,T]} +2 *5 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} +3 *7 R!H u0 {2,[S,D,B,T]} {4,[S,D,B,T]} +4 *6 R!H u0 {3,[S,D,B,T]} {5,[S,D,B,T]} 5 *3 R!H u1 {4,[S,D,B,T]} {6,S} 6 *2 R!H u0 {5,S} {7,S} 7 *4 H u0 {6,S} @@ -183,10 +185,10 @@ group = """ 1 *1 R!H u1 {2,[S,D,B,T]} -2 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} -3 R!H u0 {2,[S,D,B,T]} {4,[S,D,B,T]} -4 R!H u0 {3,[S,D,B,T]} {5,[S,D,B,T]} -5 R!H u0 {4,[S,D,B,T]} {6,[S,D,B]} +2 *5 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} +3 *7 R!H u0 {2,[S,D,B,T]} {4,[S,D,B,T]} +4 *8 R!H u0 {3,[S,D,B,T]} {5,[S,D,B,T]} +5 *6 R!H u0 {4,[S,D,B,T]} {6,[S,D,B]} 6 *2 R!H u0 {5,[S,D,B]} {7,S} {8,S} 7 *3 R!H u1 {6,S} 8 *4 H u0 {6,S} @@ -207,10 +209,10 @@ group = """ 1 *1 R!H u1 {2,[S,D,B,T]} -2 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} -3 R!H u0 {2,[S,D,B,T]} {4,[S,D,B,T]} -4 R!H u0 {3,[S,D,B,T]} {5,[S,D,B,T]} -5 R!H u0 {4,[S,D,B,T]} {6,[S,D,B,T]} +2 *5 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} +3 *7 R!H u0 {2,[S,D,B,T]} {4,[S,D,B,T]} +4 *8 R!H u0 {3,[S,D,B,T]} {5,[S,D,B,T]} +5 *6 R!H u0 {4,[S,D,B,T]} {6,[S,D,B,T]} 6 *3 R!H u1 {5,[S,D,B,T]} {7,S} 7 *2 R!H u0 {6,S} {8,S} 8 *4 H u0 {7,S} @@ -224,11 +226,11 @@ group = """ 1 *1 R!H u1 {2,[S,D,B,T]} -2 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} -3 R!H u0 {2,[S,D,B,T]} {4,[S,D,B,T]} -4 R!H u0 {3,[S,D,B,T]} {5,[S,D,B,T]} -5 R!H u0 {4,[S,D,B,T]} {6,[S,D,B,T]} -6 R!H u0 {5,[S,D,B,T]} {7,[S,D,B]} +2 *5 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} +3 *7 R!H u0 {2,[S,D,B,T]} {4,[S,D,B,T]} +4 *8 R!H u0 {3,[S,D,B,T]} {5,[S,D,B,T]} +5 *9 R!H u0 {4,[S,D,B,T]} {6,[S,D,B,T]} +6 *6 R!H u0 {5,[S,D,B,T]} {7,[S,D,B]} 7 *2 R!H u0 {6,[S,D,B]} {8,S} {9,S} 8 *3 R!H u1 {7,S} 9 *4 H u0 {7,S} diff --git a/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py index 48e990a515..aa2ffbb751 100644 --- a/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py @@ -18,6 +18,8 @@ ['CHANGE_BOND', '*2', '-1', '*3'], ]) +boundaryAtoms = ["*1", "*2"] + entry( index = 1, label = "Rn", @@ -41,7 +43,8 @@ label = "radadd_intra", group = """ -1 *1 R!H u0 +1 *1 R!H u0 {2,S} +2 *4 H u0 {1,S} """, kinetics = None, ) @@ -79,11 +82,11 @@ label = "R4_D", group = """ -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *2 C u0 {3,S} {5,D} -5 *3 C u0 {4,D} +1 *1 R!H u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 *5 Cd u0 {1,D} {4,S} +4 *2 C u0 {3,S} {5,D} +5 *3 C u0 {4,D} """, kinetics = None, ) @@ -93,11 +96,11 @@ label = "R4_T", group = """ -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *2 C u0 {3,S} {5,D} -5 *3 C u0 {4,D} +1 *1 R!H u0 {2,S} {3,T} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,T} {4,S} +4 *2 C u0 {3,S} {5,D} +5 *3 C u0 {4,D} """, kinetics = None, ) @@ -107,11 +110,11 @@ label = "R4_B", group = """ -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *2 C u0 {3,S} {5,D} -5 *3 C u0 {4,D} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,B} {4,S} +4 *2 C u0 {3,S} {5,D} +5 *3 C u0 {4,D} """, kinetics = None, ) @@ -158,7 +161,7 @@ label = "R5_DS", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -188,7 +191,7 @@ label = "R5_TS", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -218,7 +221,7 @@ label = "R5_BS", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -304,7 +307,7 @@ label = "R6_DSR", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} @@ -320,7 +323,7 @@ label = "R6_DSS", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -336,7 +339,7 @@ label = "R6_DSM", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} @@ -352,7 +355,7 @@ label = "R6_TSR", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} @@ -368,7 +371,7 @@ label = "R6_TSS", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -384,7 +387,7 @@ label = "R6_TSM", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} @@ -400,7 +403,7 @@ label = "R6_BSR", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} @@ -416,7 +419,7 @@ label = "R6_BSS", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -432,7 +435,7 @@ label = "R6_BSM", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} @@ -480,7 +483,7 @@ label = "R6_BBS", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} @@ -571,7 +574,7 @@ label = "R7_DSSR", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -588,7 +591,7 @@ label = "R7_DSSS", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -605,7 +608,7 @@ label = "R7_DSSM", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -622,7 +625,7 @@ label = "R7_TSSR", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -639,7 +642,7 @@ label = "R7_TSSS", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -656,7 +659,7 @@ label = "R7_TSSM", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -673,7 +676,7 @@ label = "R7_BSSR", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -690,7 +693,7 @@ label = "R7_BSSS", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -707,7 +710,7 @@ label = "R7_BSSM", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -758,7 +761,7 @@ label = "R7_DSMS", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} @@ -775,7 +778,7 @@ label = "R7_TSMS", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} @@ -792,7 +795,7 @@ label = "R7_BSMS", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} @@ -860,7 +863,7 @@ label = "R7_BBSR", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} @@ -877,7 +880,7 @@ label = "R7_BBSS", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} @@ -894,7 +897,7 @@ label = "R7_BBSM", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} @@ -945,7 +948,7 @@ label = "R7_DSBB", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 Cb u0 {3,S} {5,B} @@ -962,7 +965,7 @@ label = "R7_TSBB", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 Cb u0 {3,S} {5,B} @@ -979,7 +982,7 @@ label = "R7_BSBB", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 Cb u0 {3,S} {5,B} @@ -1068,7 +1071,8 @@ label = "radadd_intra_cs", group = """ -1 *1 Cs u0 +1 *1 Cs u0 {2,S} +2 *4 H u0 {1,S} """, kinetics = None, ) @@ -1155,7 +1159,8 @@ label = "radadd_intra_O", group = """ -1 *1 O u0 +1 *1 O u0 {2,S} +2 *4 H u0 {1,S} """, kinetics = None, ) @@ -1165,7 +1170,8 @@ label = "radadd_intra_Cb", group = """ -1 *1 Cb u0 +1 *1 Cb u0 {2,S} +2 *4 H u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py index 49519d22ba..ffbaebd0a4 100644 --- a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py @@ -18,6 +18,8 @@ ['CHANGE_BOND', '*2', -1, '*3'], ]) +boundaryAtoms = ["*1", "*2"] + entry( index = 1, label = "Rn", @@ -74,40 +76,12 @@ kinetics = None, ) -entry( - index = 6, - label = "R4_S_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Od] u0 {4,D} -""", - kinetics = None, -) - -entry( - index = 7, - label = "R4_S_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 {4,T} -""", - kinetics = None, -) - entry( index = 8, label = "R4_D", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *2 C u0 {3,S} {5,[D,T]} @@ -116,40 +90,12 @@ kinetics = None, ) -entry( - index = 9, - label = "R4_D_D", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *2 Cd u0 {3,S} {5,[D,T]} -5 *3 [Cd,Od] u0 {4,[D,T]} -""", - kinetics = None, -) - -entry( - index = 10, - label = "R4_D_T", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 {4,T} -""", - kinetics = None, -) - entry( index = 11, label = "R4_T", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *2 C u0 {3,S} {5,[D,T]} @@ -158,40 +104,12 @@ kinetics = None, ) -entry( - index = 12, - label = "R4_T_D", - group = -""" -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Od] u0 {4,D} -""", - kinetics = None, -) - -entry( - index = 13, - label = "R4_T_T", - group = -""" -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 {4,T} -""", - kinetics = None, -) - entry( index = 14, label = "R4_B", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *2 C u0 {3,S} {5,[D,T]} @@ -200,34 +118,6 @@ kinetics = None, ) -entry( - index = 15, - label = "R4_B_D", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Od] u0 {4,D} -""", - kinetics = None, -) - -entry( - index = 16, - label = "R4_B_T", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 {4,T} -""", - kinetics = None, -) - entry( index = 17, label = "R5", @@ -250,36 +140,6 @@ kinetics = None, ) -entry( - index = 19, - label = "R5_SS_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Od] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 20, - label = "R5_SS_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - entry( index = 20, label = "R5_SD", @@ -295,42 +155,12 @@ kinetics = None, ) -entry( - index = 21, - label = "R5_SD_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,D} -4 *6 R!H u0 {3,D} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Od] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 22, - label = "R5_SD_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,D} -4 *6 R!H u0 {3,D} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - entry( index = 23, label = "R5_DS", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -340,36 +170,6 @@ kinetics = None, ) -entry( - index = 24, - label = "R5_DS_D", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Od] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 25, - label = "R5_DS_T", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - entry( index = 26, label = "R5_ST", @@ -385,42 +185,12 @@ kinetics = None, ) -entry( - index = 27, - label = "R5_ST_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,S} {4,T} -4 *6 Ct u0 {3,T} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Od] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 28, - label = "R5_ST_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,S} {4,T} -4 *6 Ct u0 {3,T} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - entry( index = 29, label = "R5_TS", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -430,36 +200,6 @@ kinetics = None, ) -entry( - index = 30, - label = "R5_TS_D", - group = -""" -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Od] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 31, - label = "R5_TS_T", - group = -""" -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - entry( index = 32, label = "R5_SB", @@ -475,42 +215,12 @@ kinetics = None, ) -entry( - index = 33, - label = "R5_SB_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,S} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Od] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 34, - label = "R5_SB_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,S} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - entry( index = 35, label = "R5_BS", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -520,36 +230,6 @@ kinetics = None, ) -entry( - index = 36, - label = "R5_BS_D", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,[D,T]} -6 *3 [Cd,Od] u0 {5,[D,T]} -""", - kinetics = None, -) - -entry( - index = 37, - label = "R5_BS_T", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - entry( index = 38, label = "R6", @@ -605,38 +285,6 @@ kinetics = None, ) -entry( - index = 42, - label = "R6_SSS_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Od] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 43, - label = "R6_SSS_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - entry( index = 44, label = "R6_SSM", @@ -653,44 +301,12 @@ kinetics = None, ) -entry( - index = 45, - label = "R6_SSM_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[S,D,T,B]} -5 *7 [Cd,Ct,Cb] u0 {4,[S,D,T,B]} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Od] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 46, - label = "R6_SSM_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[S,D,T,B]} -5 *7 [Cd,Ct,Cb] u0 {4,[S,D,T,B]} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - entry( index = 47, label = "R6_DSR", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} @@ -706,7 +322,7 @@ label = "R6_DSS", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -717,44 +333,12 @@ kinetics = None, ) -entry( - index = 49, - label = "R6_DSS_D", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Od] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 50, - label = "R6_DSS_T", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - entry( index = 51, label = "R6_DSM", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} @@ -765,44 +349,12 @@ kinetics = None, ) -entry( - index = 52, - label = "R6_DSM_D", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Od] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 53, - label = "R6_DSM_T", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - entry( index = 54, label = "R6_TSR", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} @@ -818,7 +370,7 @@ label = "R6_TSS", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -829,44 +381,12 @@ kinetics = None, ) -entry( - index = 56, - label = "R6_TSS_D", - group = -""" -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cd] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 57, - label = "R6_TSS_T", - group = -""" -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - entry( index = 58, label = "R6_TSM", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} @@ -878,43 +398,11 @@ ) entry( - index = 59, - label = "R6_TSM_D", + index = 61, + label = "R6_BSR", group = """ -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Od] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 60, - label = "R6_TSM_T", - group = -""" -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - -entry( - index = 61, - label = "R6_BSR", - group = -""" -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} @@ -930,7 +418,7 @@ label = "R6_BSS", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -941,44 +429,12 @@ kinetics = None, ) -entry( - index = 63, - label = "R6_BSS_D", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Od] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 64, - label = "R6_BSS_T", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - entry( index = 65, label = "R6_BSM", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} @@ -989,38 +445,6 @@ kinetics = None, ) -entry( - index = 66, - label = "R6_BSM_D", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Od] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 67, - label = "R6_BSM_T", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - entry( index = 68, label = "R6_SMS", @@ -1037,38 +461,6 @@ kinetics = None, ) -entry( - index = 69, - label = "R6_SMS_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} -4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Od] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 70, - label = "R6_SMS_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} -4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - entry( index = 71, label = "R6_SBB", @@ -1085,44 +477,12 @@ kinetics = None, ) -entry( - index = 72, - label = "R6_SBB_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,S} {4,B} -4 *6 Cbf u0 {3,B} {5,B} -5 *7 Cb u0 {4,B} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Od] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 73, - label = "R6_SBB_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,S} {4,B} -4 *6 Cbf u0 {3,B} {5,B} -5 *7 Cb u0 {4,B} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - entry( index = 74, label = "R6_BBS", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} @@ -1133,38 +493,6 @@ kinetics = None, ) -entry( - index = 75, - label = "R6_BBS_D", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cbf u0 {1,B} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Od] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 76, - label = "R6_BBS_T", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cbf u0 {1,B} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - entry( index = 77, label = "R7", @@ -1223,40 +551,6 @@ kinetics = None, ) -entry( - index = 81, - label = "R7_SSSS_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 82, - label = "R7_SSSS_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 83, label = "R7_SSSM", @@ -1274,46 +568,12 @@ kinetics = None, ) -entry( - index = 84, - label = "R7_SSSM_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} -6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 85, - label = "R7_SSSM_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} -6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 86, label = "R7_DSSR", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -1330,7 +590,7 @@ label = "R7_DSSS", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -1342,46 +602,12 @@ kinetics = None, ) -entry( - index = 88, - label = "R7_DSSS_D", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 89, - label = "R7_DSSS_T", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 90, label = "R7_DSSM", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -1393,46 +619,12 @@ kinetics = None, ) -entry( - index = 91, - label = "R7_DSSM_D", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} -6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 92, - label = "R7_DSSM_T", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} -6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 93, label = "R7_TSSR", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -1449,7 +641,7 @@ label = "R7_TSSS", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -1461,46 +653,12 @@ kinetics = None, ) -entry( - index = 95, - label = "R7_TSSS_D", - group = -""" -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 96, - label = "R7_TSSS_T", - group = -""" -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 97, label = "R7_TSSM", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -1512,46 +670,12 @@ kinetics = None, ) -entry( - index = 98, - label = "R7_TSSM_D", - group = -""" -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} -6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 99, - label = "R7_TSSM_T", - group = -""" -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} -6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} -7 *2 Cd u0 {6,S} {8,T} -8 *3 [Cd,Od] u0 {7,T} -""", - kinetics = None, -) - entry( index = 197, label = "R7_BSSR", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -1568,7 +692,7 @@ label = "R7_BSSS", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -1580,46 +704,12 @@ kinetics = None, ) -entry( - index = 101, - label = "R7_BSSS_D", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 102, - label = "R7_BSSS_T", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 103, label = "R7_BSSM", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} @@ -1632,62 +722,28 @@ ) entry( - index = 104, - label = "R7_BSSM_D", + index = 106, + label = "R7_RSMS", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,[S,D,T,B]} 2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} -6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} +3 *5 R!H u0 {1,[S,D,T,B]} {4,S} +4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O] u0 {7,[D,T]} """, kinetics = None, ) entry( - index = 105, - label = "R7_BSSM_T", + index = 107, + label = "R7_SSMS", group = """ -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} -6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - -entry( - index = 106, - label = "R7_RSMS", - group = -""" -1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,[S,D,T,B]} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} -""", - kinetics = None, -) - -entry( - index = 107, - label = "R7_SSMS", - group = -""" -1 *1 R!H u0 {2,S} {3,S} +1 *1 R!H u0 {2,S} {3,S} 2 *4 H u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} @@ -1699,46 +755,12 @@ kinetics = None, ) -entry( - index = 108, - label = "R7_SSMS_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 109, - label = "R7_SSMS_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 110, label = "R7_DSMS", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} @@ -1750,46 +772,12 @@ kinetics = None, ) -entry( - index = 111, - label = "R7_DSMS_D", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 112, - label = "R7_DSMS_T", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 113, label = "R7_TSMS", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} @@ -1801,46 +789,12 @@ kinetics = None, ) -entry( - index = 114, - label = "R7_TSMS_D", - group = -""" -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 115, - label = "R7_TSMS_T", - group = -""" -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 116, label = "R7_BSMS", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} @@ -1852,40 +806,6 @@ kinetics = None, ) -entry( - index = 117, - label = "R7_BSMS_D", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 118, - label = "R7_BSMS_T", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 119, label = "R7_SMSR", @@ -1920,40 +840,6 @@ kinetics = None, ) -entry( - index = 121, - label = "R7_SMSS_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} -4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 122, - label = "R7_SMSS_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} -4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 123, label = "R7_SMSM", @@ -1971,46 +857,12 @@ kinetics = None, ) -entry( - index = 124, - label = "R7_SMSM_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} -4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} -6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 125, - label = "R7_SMSM_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} -4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} -6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 126, label = "R7_BBSR", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} @@ -2027,7 +879,7 @@ label = "R7_BBSS", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} @@ -2039,46 +891,12 @@ kinetics = None, ) -entry( - index = 128, - label = "R7_BBSS_D", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cbf u0 {1,B} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 129, - label = "R7_BBSS_T", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cbf u0 {1,B} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 130, label = "R7_BBSM", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} @@ -2090,40 +908,6 @@ kinetics = None, ) -entry( - index = 131, - label = "R7_BBSM_D", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cbf u0 {1,B} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} -6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 132, - label = "R7_BBSM_T", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cbf u0 {1,B} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} -6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 133, label = "R7_RSBB", @@ -2158,46 +942,12 @@ kinetics = None, ) -entry( - index = 135, - label = "R7_SSBB_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 136, - label = "R7_SSBB_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 137, label = "R7_DSBB", group = """ -1 *1 Cd u0 {2,S} {3,D} +1 *1 R!H u0 {2,S} {3,D} 2 *4 H u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 Cb u0 {3,S} {5,B} @@ -2209,46 +959,12 @@ kinetics = None, ) -entry( - index = 138, - label = "R7_DSBB_D", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 139, - label = "R7_DSBB_T", - group = -""" -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 140, label = "R7_TSBB", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 R!H u0 {2,S} {3,T} 2 *4 H u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 Cb u0 {3,S} {5,B} @@ -2260,46 +976,12 @@ kinetics = None, ) -entry( - index = 141, - label = "R7_TSBB_D", - group = -""" -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 142, - label = "R7_TSBB_T", - group = -""" -1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 143, label = "R7_BSBB", group = """ -1 *1 Cb u0 {2,S} {3,B} +1 *1 R!H u0 {2,S} {3,B} 2 *4 H u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 Cb u0 {3,S} {5,B} @@ -2311,40 +993,6 @@ kinetics = None, ) -entry( - index = 144, - label = "R7_BSBB_D", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 145, - label = "R7_BSBB_T", - group = -""" -1 *1 Cb u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 146, label = "R7_SBBS", @@ -2362,40 +1010,6 @@ kinetics = None, ) -entry( - index = 147, - label = "R7_SBBS_D", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,S} {4,B} -4 *6 Cbf u0 {3,B} {5,B} -5 *8 Cb u0 {4,B} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Cd u0 {6,S} {8,D} -8 *3 [Cd,Od] u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 148, - label = "R7_SBBS_T", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,S} {4,B} -4 *6 Cbf u0 {3,B} {5,B} -5 *8 Cb u0 {4,B} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 Ct u0 {6,S} {8,T} -8 *3 Ct u0 {7,T} -""", - kinetics = None, -) - entry( index = 196, label = "doublebond_intra", @@ -2548,7 +1162,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 H u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -2560,7 +1174,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} +2 H u0 {1,S} 3 [Cs,O] u0 {1,S} 4 H u0 {1,S} """, @@ -2573,7 +1187,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 H u0 {1,S} """, @@ -2586,7 +1200,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} +2 H u0 {1,S} 3 [Cs,O] u0 {1,S} 4 [Cs,O] u0 {1,S} """, @@ -2599,7 +1213,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} +2 H u0 {1,S} 3 [Cs,O] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} """, @@ -2612,7 +1226,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} """, @@ -2645,7 +1259,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 H u0 {1,S} 3 R u0 {1,S} """, kinetics = None, @@ -2657,7 +1271,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 H u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -2669,7 +1283,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 H u0 {1,S} 3 [Cs,O] u0 {1,S} """, kinetics = None, @@ -2681,7 +1295,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, @@ -2693,7 +1307,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 H u0 {1,S} 3 Cd u0 {1,D} """, kinetics = None, @@ -2705,7 +1319,7 @@ group = """ 1 *1 CO u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 H u0 {1,S} 3 O u0 {1,D} """, kinetics = None, @@ -2717,7 +1331,7 @@ group = """ 1 *1 Ct u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 H u0 {1,S} 3 Ct u0 {1,T} """, kinetics = None, @@ -2728,151 +1342,65 @@ L1: Rn L2: R4 L3: R4_S - L4: R4_S_D - L4: R4_S_T L3: R4_D - L4: R4_D_D - L4: R4_D_T L3: R4_T - L4: R4_T_D - L4: R4_T_T L3: R4_B - L4: R4_B_D - L4: R4_B_T L2: R5 L3: R5_SS - L4: R5_SS_D - L4: R5_SS_T L3: R5_SD - L4: R5_SD_D - L4: R5_SD_T L3: R5_DS - L4: R5_DS_D - L4: R5_DS_T L3: R5_ST - L4: R5_ST_D - L4: R5_ST_T L3: R5_TS - L4: R5_TS_D - L4: R5_TS_T L3: R5_SB - L4: R5_SB_D - L4: R5_SB_T L3: R5_BS - L4: R5_BS_D - L4: R5_BS_T L2: R6 L3: R6_RSR L4: R6_SSR L5: R6_SSS - L6: R6_SSS_D - L6: R6_SSS_T L5: R6_SSM - L6: R6_SSM_D - L6: R6_SSM_T L4: R6_DSR L5: R6_DSS - L6: R6_DSS_D - L6: R6_DSS_T L5: R6_DSM - L6: R6_DSM_D - L6: R6_DSM_T L4: R6_TSR L5: R6_TSS - L6: R6_TSS_D - L6: R6_TSS_T L5: R6_TSM - L6: R6_TSM_D - L6: R6_TSM_T L4: R6_BSR L5: R6_BSS - L6: R6_BSS_D - L6: R6_BSS_T L5: R6_BSM - L6: R6_BSM_D - L6: R6_BSM_T L3: R6_SMS - L4: R6_SMS_D - L4: R6_SMS_T L3: R6_SBB - L4: R6_SBB_D - L4: R6_SBB_T L3: R6_BBS - L4: R6_BBS_D - L4: R6_BBS_T L2: R7 L3: R7_RSSR L4: R7_SSSR L5: R7_SSSS - L6: R7_SSSS_D - L6: R7_SSSS_T L5: R7_SSSM - L6: R7_SSSM_D - L6: R7_SSSM_T L4: R7_DSSR L5: R7_DSSS - L6: R7_DSSS_D - L6: R7_DSSS_T L5: R7_DSSM - L6: R7_DSSM_D - L6: R7_DSSM_T L4: R7_TSSR L5: R7_TSSS - L6: R7_TSSS_D - L6: R7_TSSS_T L5: R7_TSSM - L6: R7_TSSM_D - L6: R7_TSSM_T L4: R7_BSSR L5: R7_BSSS - L6: R7_BSSS_D - L6: R7_BSSS_T L5: R7_BSSM - L6: R7_BSSM_D - L6: R7_BSSM_T L3: R7_RSMS L4: R7_SSMS - L5: R7_SSMS_D - L5: R7_SSMS_T L4: R7_DSMS - L5: R7_DSMS_D - L5: R7_DSMS_T L4: R7_TSMS - L5: R7_TSMS_D - L5: R7_TSMS_T L4: R7_BSMS - L5: R7_BSMS_D - L5: R7_BSMS_T L3: R7_SMSR L4: R7_SMSS - L5: R7_SMSS_D - L5: R7_SMSS_T L4: R7_SMSM - L5: R7_SMSM_D - L5: R7_SMSM_T L3: R7_BBSR L4: R7_BBSS - L5: R7_BBSS_D - L5: R7_BBSS_T L4: R7_BBSM - L5: R7_BBSM_D - L5: R7_BBSM_T L3: R7_RSBB L4: R7_SSBB - L5: R7_SSBB_D - L5: R7_SSBB_T L4: R7_DSBB - L5: R7_DSBB_D - L5: R7_DSBB_T L4: R7_TSBB - L5: R7_TSBB_D - L5: R7_TSBB_T L4: R7_BSBB - L5: R7_BSBB_D - L5: R7_BSBB_T L3: R7_SBBS - L4: R7_SBBS_D - L4: R7_SBBS_T L1: multiplebond_intra L2: doublebond_intra L3: doublebond_intra_2H diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index d8728b1b1e..f28c43047d 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -18,6 +18,8 @@ ['LOSE_RADICAL', '*1', '1'], ]) +boundaryAtoms = ["*1", "*2"] + entry( index = 1, label = "Rn", @@ -52,60 +54,12 @@ group = """ 1 *1 R!H u1 {2,S} -2 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {3,[D,T]} +2 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {1,S} {3,[D,T]} 3 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {2,[D,T]} """, kinetics = None, ) -entry( - index = 5, - label = "R3_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *2 Cd u0 {1,S} {3,D} -3 *3 [Cd,Cdd] u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 6, - label = "R3_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *2 Ct u0 {1,S} {3,T} -3 *3 Ct u0 {2,T} -""", - kinetics = None, -) - -entry( - index = 7, - label = "R3_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *2 CO u0 {1,S} {3,D} -3 *3 Od u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 8, - label = "R3_C=S", - group = -""" -1 *1 R!H u1 {2,S} -2 *2 CS u0 {1,S} {3,D} -3 *3 Sd u0 {2,D} -""", - kinetics = None, -) - entry( index = 9, label = "R4", @@ -113,7 +67,7 @@ """ 1 *1 R!H u1 {2,[S,D,T,B]} 2 *4 R!H ux {1,[S,D,T,B]} {3,S} -3 *2 [Cd,Ct,CO,N,CS] u0 {2,S} {4,[D,T]} +3 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {2,S} {4,[D,T]} 4 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {3,[D,T]} """, kinetics = None, @@ -126,77 +80,8 @@ """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,Od,Sd,Cdd] u0 {3,[D,T]} -""", - kinetics = None, -) - -entry( - index = 11, - label = "R4_S_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 180, - label = "R4_Cs_RR_D", - group = -""" -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 {3,D} -5 R u0 {2,S} -6 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 181, - label = "R4_Cs_HH_D", - group = -""" -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 {3,D} -5 H u0 {2,S} -6 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 12, - label = "R4_S_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 {3,T} -""", - kinetics = None, -) - -entry( - index = 13, - label = "R4_S_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 CO u0 {2,S} {4,D} -4 *3 Od u0 {3,D} +3 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {3,[D,T]} """, kinetics = None, ) @@ -206,49 +91,10 @@ label = "R4_D", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,Od,Sd,Cdd] u0 {3,[D,T]} -""", - kinetics = None, -) - -entry( - index = 15, - label = "R4_D_D", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 16, - label = "R4_D_T", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 {3,T} -""", - kinetics = None, -) - -entry( - index = 17, - label = "R4_D_CO", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 CO u0 {2,S} {4,D} -4 *3 Od u0 {3,D} +3 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {3,[D,T]} """, kinetics = None, ) @@ -258,636 +104,152 @@ label = "R4_T", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,Od,Sd,Cdd] u0 {3,[D,T]} -""", - kinetics = None, -) - -entry( - index = 19, - label = "R4_T_D", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 20, - label = "R4_T_T", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 {3,T} -""", - kinetics = None, -) - -entry( - index = 21, - label = "R4_T_CO", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 CO u0 {2,S} {4,D} -4 *3 Od u0 {3,D} +3 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {3,[D,T]} """, kinetics = None, ) entry( index = 26, - label = "R5", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H ux {2,[S,D,T,B]} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -""", -) - -entry( - index = 27, - label = "R5_SS", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, single. -""", -) - -entry( - index = 28, - label = "R5_SS_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 {4,D} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", -) - -entry( - index = 182, - label = "R5_CsCs_RR_D", - group = -""" -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} -3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 {4,D} -6 R u0 {2,S} -7 R u0 {2,S} -8 R u0 {3,S} -9 R u0 {3,S} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", -) - -entry( - index = 183, - label = "R5_CsCs_RH_D", - group = -""" -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} -3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 {4,D} -6 R u0 {2,S} -7 H u0 {2,S} -8 R u0 {3,S} -9 H u0 {3,S} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", -) - -entry( - index = 184, - label = "R5_CsCs_HH_D", - group = -""" -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} -3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 {4,D} -6 H u0 {2,S} -7 H u0 {2,S} -8 H u0 {3,S} -9 H u0 {3,S} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", -) - -entry( - index = 29, - label = "R5_SS_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 {4,T} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a triple bond (to another carbon). -""", -) - -entry( - index = 30, - label = "R5_SS_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 Od u0 {4,D} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a C=O bond. -""", -) - -entry( - index = 27, - label = "R5_SS_CS", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 Sd u0 {4,D} -""", - kinetics = None, -) - -entry( - index = 28, - label = "Cs-R5_SS_CS", - group = -""" -1 *1 Cs u1 {2,S} {6,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 Sd u0 {4,D} -6 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 29, - label = "H2-R5_SS_CS", - group = -""" -1 *1 Cs u1 {2,S} {6,S} {7,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 Sd u0 {4,D} -6 H u0 {1,S} -7 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 30, - label = "R5_SM", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} -""", - kinetics = None, -) - -entry( - index = 31, - label = "R5_SD", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then double. (The next is a single) -""", -) - -entry( - index = 32, - label = "R5_SD_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 {4,D} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then double. (The next is a single) -The multiple bond being attacked is a double bond (to another carbon). -""", -) - -entry( - index = 33, - label = "R5_SD_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 {4,T} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then double. (The next is a single) -The multiple bond being attacked is a triple bond (to another carbon). -""", -) - -entry( - index = 34, - label = "R5_SD_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 Od u0 {4,D} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then double. (The next is a single) -The multiple bond being attacked is a C=O bond. -""", -) - -entry( - index = 35, - label = "R5_SD_CS", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 Sd u0 {4,D} -""", - kinetics = None, -) - -entry( - index = 39, - label = "R5_ST", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) -""", -) - -entry( - index = 40, - label = "R5_ST_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 {4,D} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) -The multiple bond being attacked is a double bond (to another carbon). -""", -) - -entry( - index = 44, - label = "R5_ST_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 {4,T} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) -The multiple bond being attacked is a triple bond (to another carbon). -""", -) - -entry( - index = 45, - label = "R5_ST_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 Od u0 {4,D} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) -The multiple bond being attacked is a C=O bond. -""", -) - -entry( - index = 36, - label = "R5_MS", - group = -""" -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} -""", - kinetics = None, -) - -entry( - index = 35, - label = "R5_DS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Cdd,Ct,Od,Sd,N] u0 {4,[D,T]} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) -""", -) - -entry( - index = 36, - label = "R5_DS_D", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 {4,D} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) -The multiple bond being attacked is a double bond (to another carbon). -""", -) - -entry( - index = 37, - label = "R5_DS_T", + label = "R5", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 {4,T} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,S} +4 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, kinetics = None, longDesc = u""" The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) -The multiple bond being attacked is a triple bond (to another carbon). """, ) entry( - index = 38, - label = "R5_DS_CO", + index = 27, + label = "R5_SS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 Od u0 {4,D} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, kinetics = None, longDesc = u""" The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) -The multiple bond being attacked is a C=O bond. +Starting at the radical site, the first two bonds are single, single. """, ) entry( - index = 44, - label = "R5_DS_CS", + index = 30, + label = "R5_SM", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 Sd u0 {4,D} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, kinetics = None, ) entry( - index = 46, - label = "R5_TS", + index = 31, + label = "R5_SD", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} 5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, kinetics = None, longDesc = u""" The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are triple, then single. (The next is a single) +Starting at the radical site, the first two bonds are single, then double. (The next is a single) """, ) entry( - index = 47, - label = "R5_TS_D", + index = 39, + label = "R5_ST", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 {4,D} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, kinetics = None, longDesc = u""" The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are triple, then single. (The next is a single) -The multiple bond being attacked is a double bond (to another carbon). +Starting at the radical site, the first two bonds are single, then triple. (The next is a single) +""", +) + +entry( + index = 36, + label = "R5_MS", + group = +""" +1 *1 R!H u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, + kinetics = None, ) entry( - index = 48, - label = "R5_TS_T", + index = 35, + label = "R5_DS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 {4,T} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Cdd,Ct,Od,Sd,N] u0 {4,[D,T]} """, kinetics = None, longDesc = u""" The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are triple, then single. (The next is a single) -The multiple bond being attacked is a triple bond (to another carbon). +Starting at the radical site, the first two bonds are double, then single. (The next is a single) """, ) entry( - index = 49, - label = "R5_TS_CO", + index = 46, + label = "R5_TS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 Od u0 {4,D} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, kinetics = None, longDesc = u""" The ring being formed has 5 atoms in. Starting at the radical site, the first two bonds are triple, then single. (The next is a single) -The multiple bond being attacked is a C=O bond. """, ) @@ -896,10 +258,10 @@ label = "R5_MM", group = """ -1 *1 [Cd,Cb] u1 {2,[D,B]} +1 *1 R!H u1 {2,[D,B]} 2 *4 [Cdd,Cbf] u0 {1,[D,B]} {3,[D,B]} 3 *5 [Cd,Cb] u0 {2,[D,B]} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} 5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, kinetics = None, @@ -921,7 +283,7 @@ 2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} 3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} 4 *5 R!H ux {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, @@ -936,7 +298,7 @@ 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, @@ -951,8 +313,8 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +5 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -966,134 +328,8 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} -""", - kinetics = None, -) - -entry( - index = 63, - label = "R6_SSS_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 185, - label = "R6_CsCsCs_RR_D", - group = -""" -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} -3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} -4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -7 R u0 {2,S} -8 R u0 {2,S} -9 R u0 {3,S} -10 R u0 {3,S} -11 R u0 {4,S} -12 R u0 {4,S} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 6 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", -) - -entry( - index = 186, - label = "R6_CsCsCs_RH_D", - group = -""" -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} -3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} -4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -7 R u0 {2,S} -8 H u0 {2,S} -9 R u0 {3,S} -10 H u0 {3,S} -11 R u0 {4,S} -12 H u0 {4,S} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 6 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", -) - -entry( - index = 187, - label = "R6_CsCsCs_HH_D", - group = -""" -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} -3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} -4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {3,S} -10 H u0 {3,S} -11 H u0 {4,S} -12 H u0 {4,S} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 6 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", -) - -entry( - index = 64, - label = "R6_SSS_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - -entry( - index = 65, - label = "R6_SSS_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 Od u0 {5,D} +5 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -1107,53 +343,8 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} -""", - kinetics = None, -) - -entry( - index = 67, - label = "R6_SSM_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 68, - label = "R6_SSM_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - -entry( - index = 69, - label = "R6_SSM_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 Od u0 {5,D} +5 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -1163,12 +354,12 @@ label = "R6_MSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +1 *1 R!H u1 {2,[D,T,B]} 2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +5 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -1178,12 +369,12 @@ label = "R6_DSR", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +5 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -1193,57 +384,12 @@ label = "R6_DSS", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} -""", - kinetics = None, -) - -entry( - index = 72, - label = "R6_DSS_D", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 73, - label = "R6_DSS_T", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - -entry( - index = 74, - label = "R6_DSS_CO", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 Od u0 {5,D} +5 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -1253,57 +399,12 @@ label = "R6_DSM", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} -""", - kinetics = None, -) - -entry( - index = 76, - label = "R6_DSM_D", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 77, - label = "R6_DSM_T", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - -entry( - index = 78, - label = "R6_DSM_CO", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 Od u0 {5,D} +5 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -1313,12 +414,12 @@ label = "R6_TSR", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +5 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -1328,57 +429,12 @@ label = "R6_TSS", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} -""", - kinetics = None, -) - -entry( - index = 81, - label = "R6_TSS_D", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 82, - label = "R6_TSS_T", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - -entry( - index = 83, - label = "R6_TSS_CO", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 Od u0 {5,D} +5 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -1388,57 +444,12 @@ label = "R6_TSM", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} -""", - kinetics = None, -) - -entry( - index = 85, - label = "R6_TSM_D", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 86, - label = "R6_TSM_T", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - -entry( - index = 87, - label = "R6_TSM_CO", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 Od u0 {5,D} +5 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -1452,57 +463,12 @@ 2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) -entry( - index = 98, - label = "R6_SMS_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 99, - label = "R6_SMS_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - -entry( - index = 100, - label = "R6_SMS_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 Od u0 {5,D} -""", - kinetics = None, -) - entry( index = 81, label = "R6_SMM", @@ -1512,8 +478,8 @@ 2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} 3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} 4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd] u0 {5,[D,T]} +5 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -1528,7 +494,7 @@ 3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} 4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *5 R!H ux {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,N,CS] u0 {5,S} {7,[D,T]} +6 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {5,S} {7,[D,T]} 7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, @@ -1545,7 +511,7 @@ 4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} 6 *5 R!H ux {5,[S,D,T,B]} {7,S} -7 *2 [Cd,Ct,CO,N,CS] u0 {6,S} {8,[D,T]} +7 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {6,S} {8,[D,T]} 8 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {7,[D,T]} """, kinetics = None, @@ -1563,7 +529,7 @@ 5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} 6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} 7 *5 R!H ux {6,[S,D,T,B]} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} +8 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} 9 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {8,[D,T]} """, kinetics = None, @@ -1581,7 +547,7 @@ 5 *8 R!H u0 {4,S} {6,S} 6 *9 R!H u0 {5,S} {7,D} 7 *5 R!H u0 {6,D} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} +8 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} 9 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {8,[D,T]} """, kinetics = None, @@ -1599,7 +565,7 @@ 5 *8 R!H u0 {4,S} {6,S} 6 *9 R!H u0 {5,S} {7,D} 7 *5 R!H u0 {6,D} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} +8 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} 9 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {8,[D,T]} """, kinetics = None, @@ -2459,95 +1425,33 @@ """ L1: Rn L2: R3 - L3: R3_D - L3: R3_T - L3: R3_CO - L3: R3_C=S L2: R4 L3: R4_S - L4: R4_S_D - L5: R4_Cs_RR_D - L6: R4_Cs_HH_D - L4: R4_S_T - L4: R4_S_CO L3: R4_D - L4: R4_D_D - L4: R4_D_T - L4: R4_D_CO L3: R4_T - L4: R4_T_D - L4: R4_T_T - L4: R4_T_CO L2: R5 L3: R5_SS - L4: R5_SS_D - L5: R5_CsCs_RR_D - L6: R5_CsCs_RH_D - L7: R5_CsCs_HH_D - L4: R5_SS_T - L4: R5_SS_CO - L4: R5_SS_CS - L5: Cs-R5_SS_CS - L5: H2-R5_SS_CS L3: R5_SM L4: R5_SD - L5: R5_SD_D - L5: R5_SD_T - L5: R5_SD_CO - L5: R5_SD_CS L4: R5_ST - L5: R5_ST_D - L5: R5_ST_T - L5: R5_ST_CO L3: R5_MS L4: R5_DS - L5: R5_DS_D - L5: R5_DS_T - L5: R5_DS_CO - L5: R5_DS_CS L4: R5_TS - L5: R5_TS_D - L5: R5_TS_T - L5: R5_TS_CO L3: R5_MM L2: R6plus L3: R6 L4: R6_RSR L5: R6_SSR L6: R6_SSS - L7: R6_SSS_D - L8: R6_CsCsCs_RR_D - L9: R6_CsCsCs_RH_D - L10: R6_CsCsCs_HH_D - L7: R6_SSS_T - L7: R6_SSS_CO L6: R6_SSM - L7: R6_SSM_D - L7: R6_SSM_T - L7: R6_SSM_CO L5: R6_MSR L6: R6_DSR L7: R6_DSS - L8: R6_DSS_D - L8: R6_DSS_T - L8: R6_DSS_CO L7: R6_DSM - L8: R6_DSM_D - L8: R6_DSM_T - L8: R6_DSM_CO L6: R6_TSR L7: R6_TSS - L8: R6_TSS_D - L8: R6_TSS_T - L8: R6_TSS_CO L7: R6_TSM - L8: R6_TSM_D - L8: R6_TSM_T - L8: R6_TSM_CO L4: R6_SMS - L5: R6_SMS_D - L5: R6_SMS_T - L5: R6_SMS_CO L4: R6_SMM L3: R7 L3: R8 diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py b/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py index 25203d63f9..76fd030ddd 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py @@ -22,7 +22,7 @@ entry( index = 812, - label = "R5_SD_D;doublebond_intra_pri_2H;radadd_intra_cs2H", + label = "R5_SD;doublebond_intra_pri_2H;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.02676e+11, 's^-1'), n = 0.55665, @@ -36,7 +36,7 @@ entry( index = 813, - label = "R3_D;doublebond_intra_pri_HDe;radadd_intra_cs2H", + label = "R3;doublebond_intra_pri_HDe;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.05e+08, 's^-1'), n = 1.192, @@ -50,7 +50,7 @@ entry( index = 814, - label = "R3_T;triplebond_intra_H;radadd_intra_cs2H", + label = "R3;triplebond_intra_H;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.05e+08, 's^-1'), n = 1.192, @@ -79,7 +79,7 @@ entry( index = 817, - label = "Cs-R5_SS_CS;thiyl_intra_H;radadd_intra_csHNd", + label = "R5_SS;thiyl_intra_H;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (4.48e+06, 's^-1'), n = 1.17, @@ -109,7 +109,7 @@ entry( index = 819, - label = "R5_SD_D;doublebond_intra_pri_HNd;radadd_intra_S", + label = "R5_SD;doublebond_intra_pri_HNd;radadd_intra_S", kinetics = ArrheniusEP( A = (7.97e+11, 's^-1'), n = 0.1, @@ -124,7 +124,7 @@ entry( index = 821, - label = "R5_DS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", + label = "R5_DS;doublebond_intra_pri_2H;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.73e+10, 's^-1'), n = 0.19, @@ -139,7 +139,7 @@ entry( index = 822, - label = "R6_DSS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", + label = "R6_DSS;doublebond_intra_pri_2H;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.03e+10, 's^-1'), n = 0.19, @@ -184,7 +184,7 @@ entry( index = 900, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_pri_2H;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.06e+08, 's^-1'), n = 0.19, @@ -199,7 +199,7 @@ entry( index = 901, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_pri_2H;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.22e+09, 's^-1'), n = 0.19, @@ -214,7 +214,7 @@ entry( index = 902, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_pri_2H;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (5.57e+08, 's^-1'), n = 0.19, @@ -229,7 +229,7 @@ entry( index = 903, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_pri_2H;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.59e+09, 's^-1'), n = 0.19, @@ -244,7 +244,7 @@ entry( index = 904, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_pri_2H;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (7.34e+08, 's^-1'), n = 0.19, @@ -259,7 +259,7 @@ entry( index = 905, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_pri_2H;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.29e+09, 's^-1'), n = 0.19, @@ -274,7 +274,7 @@ entry( index = 906, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_pri_2H;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.16e+09, 's^-1'), n = 0.19, @@ -289,7 +289,7 @@ entry( index = 907, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_pri_2H;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (4.88e+09, 's^-1'), n = 0.19, @@ -304,7 +304,7 @@ entry( index = 908, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_pri_HNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.92e+09, 's^-1'), n = 0.19, @@ -319,7 +319,7 @@ entry( index = 909, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_pri_HNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.39e+10, 's^-1'), n = 0.19, @@ -334,7 +334,7 @@ entry( index = 910, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_pri_HNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.49e+09, 's^-1'), n = 0.19, @@ -349,7 +349,7 @@ entry( index = 911, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_pri_HNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.62e+10, 's^-1'), n = 0.19, @@ -364,7 +364,7 @@ entry( index = 912, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_pri_HNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (4.59e+09, 's^-1'), n = 0.19, @@ -379,7 +379,7 @@ entry( index = 913, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_pri_HNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (8.08e+09, 's^-1'), n = 0.19, @@ -394,7 +394,7 @@ entry( index = 914, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_pri_HNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (7.27e+09, 's^-1'), n = 0.19, @@ -409,7 +409,7 @@ entry( index = 915, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.05e+10, 's^-1'), n = 0.19, @@ -424,7 +424,7 @@ entry( index = 916, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_pri_NdNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (4.19e+08, 's^-1'), n = 0.19, @@ -439,7 +439,7 @@ entry( index = 917, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_pri_NdNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (3.03e+09, 's^-1'), n = 0.19, @@ -454,7 +454,7 @@ entry( index = 918, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (7.62e+08, 's^-1'), n = 0.19, @@ -469,7 +469,7 @@ entry( index = 919, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_pri_NdNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (3.54e+09, 's^-1'), n = 0.19, @@ -484,7 +484,7 @@ entry( index = 920, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1e+09, 's^-1'), n = 0.19, @@ -499,7 +499,7 @@ entry( index = 921, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_pri_NdNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.76e+09, 's^-1'), n = 0.19, @@ -514,7 +514,7 @@ entry( index = 922, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.59e+09, 's^-1'), n = 0.19, @@ -529,7 +529,7 @@ entry( index = 923, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (6.67e+09, 's^-1'), n = 0.19, @@ -544,7 +544,7 @@ entry( index = 924, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_pri_HCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.13e+09, 's^-1'), n = 0.19, @@ -559,7 +559,7 @@ entry( index = 925, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_pri_HCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (8.2e+09, 's^-1'), n = 0.19, @@ -574,7 +574,7 @@ entry( index = 926, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_pri_HCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.06e+09, 's^-1'), n = 0.19, @@ -589,7 +589,7 @@ entry( index = 927, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_pri_HCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (9.59e+09, 's^-1'), n = 0.19, @@ -604,7 +604,7 @@ entry( index = 928, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_pri_HCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.71e+09, 's^-1'), n = 0.19, @@ -619,7 +619,7 @@ entry( index = 929, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_pri_HCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (4.77e+09, 's^-1'), n = 0.19, @@ -634,7 +634,7 @@ entry( index = 930, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_pri_HCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (4.29e+09, 's^-1'), n = 0.19, @@ -649,7 +649,7 @@ entry( index = 931, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.8e+10, 's^-1'), n = 0.19, @@ -664,7 +664,7 @@ entry( index = 932, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_pri_NdCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (4.07e+08, 's^-1'), n = 0.19, @@ -679,7 +679,7 @@ entry( index = 933, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_pri_NdCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.95e+09, 's^-1'), n = 0.19, @@ -694,7 +694,7 @@ entry( index = 934, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (7.4e+08, 's^-1'), n = 0.19, @@ -709,7 +709,7 @@ entry( index = 935, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_pri_NdCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (3.44e+09, 's^-1'), n = 0.19, @@ -724,7 +724,7 @@ entry( index = 936, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (9.74e+08, 's^-1'), n = 0.19, @@ -739,7 +739,7 @@ entry( index = 937, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_pri_NdCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.71e+09, 's^-1'), n = 0.19, @@ -754,7 +754,7 @@ entry( index = 938, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.54e+09, 's^-1'), n = 0.19, @@ -769,7 +769,7 @@ entry( index = 939, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (6.48e+09, 's^-1'), n = 0.19, @@ -784,7 +784,7 @@ entry( index = 940, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_pri_HCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.96e+09, 's^-1'), n = 0.19, @@ -799,7 +799,7 @@ entry( index = 941, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_pri_HCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.14e+10, 's^-1'), n = 0.19, @@ -814,7 +814,7 @@ entry( index = 942, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_pri_HCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (5.38e+09, 's^-1'), n = 0.19, @@ -829,7 +829,7 @@ entry( index = 943, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_pri_HCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.5e+10, 's^-1'), n = 0.19, @@ -844,7 +844,7 @@ entry( index = 944, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_pri_HCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (7.08e+09, 's^-1'), n = 0.19, @@ -859,7 +859,7 @@ entry( index = 945, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_pri_HCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.25e+10, 's^-1'), n = 0.19, @@ -874,7 +874,7 @@ entry( index = 946, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_pri_HCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.12e+10, 's^-1'), n = 0.19, @@ -889,7 +889,7 @@ entry( index = 947, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (4.71e+10, 's^-1'), n = 0.19, @@ -904,7 +904,7 @@ entry( index = 948, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_pri_NdCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.58e+08, 's^-1'), n = 0.19, @@ -919,7 +919,7 @@ entry( index = 949, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_pri_NdCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.87e+09, 's^-1'), n = 0.19, @@ -934,7 +934,7 @@ entry( index = 950, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.7e+08, 's^-1'), n = 0.19, @@ -949,7 +949,7 @@ entry( index = 951, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_pri_NdCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.19e+09, 's^-1'), n = 0.19, @@ -964,7 +964,7 @@ entry( index = 952, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (6.19e+08, 's^-1'), n = 0.19, @@ -979,7 +979,7 @@ entry( index = 953, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_pri_NdCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.09e+09, 's^-1'), n = 0.19, @@ -994,7 +994,7 @@ entry( index = 954, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (9.8e+08, 's^-1'), n = 0.19, @@ -1009,7 +1009,7 @@ entry( index = 955, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (4.12e+09, 's^-1'), n = 0.19, @@ -1024,7 +1024,7 @@ entry( index = 956, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_pri_2H;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.83e+10, 's^-1'), n = 0.19, @@ -1039,7 +1039,7 @@ entry( index = 957, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_pri_2H;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.32e+11, 's^-1'), n = 0.19, @@ -1054,7 +1054,7 @@ entry( index = 958, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_pri_2H;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.33e+10, 's^-1'), n = 0.19, @@ -1069,7 +1069,7 @@ entry( index = 959, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_pri_2H;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.55e+11, 's^-1'), n = 0.19, @@ -1084,7 +1084,7 @@ entry( index = 960, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_pri_2H;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (4.38e+10, 's^-1'), n = 0.19, @@ -1099,7 +1099,7 @@ entry( index = 961, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_pri_2H;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (7.71e+10, 's^-1'), n = 0.19, @@ -1114,7 +1114,7 @@ entry( index = 962, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_pri_2H;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (6.94e+10, 's^-1'), n = 0.19, @@ -1129,7 +1129,7 @@ entry( index = 963, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_pri_2H;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.91e+11, 's^-1'), n = 0.19, @@ -1144,7 +1144,7 @@ entry( index = 964, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_pri_HNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.14e+11, 's^-1'), n = 0.19, @@ -1159,7 +1159,7 @@ entry( index = 965, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_pri_HNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (8.29e+11, 's^-1'), n = 0.19, @@ -1174,7 +1174,7 @@ entry( index = 966, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_pri_HNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.08e+11, 's^-1'), n = 0.19, @@ -1189,7 +1189,7 @@ entry( index = 967, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_pri_HNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (9.68e+11, 's^-1'), n = 0.19, @@ -1204,7 +1204,7 @@ entry( index = 968, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_pri_HNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.74e+11, 's^-1'), n = 0.19, @@ -1219,7 +1219,7 @@ entry( index = 969, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_pri_HNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (4.82e+11, 's^-1'), n = 0.19, @@ -1234,7 +1234,7 @@ entry( index = 970, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_pri_HNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (4.34e+11, 's^-1'), n = 0.19, @@ -1249,7 +1249,7 @@ entry( index = 971, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.82e+12, 's^-1'), n = 0.19, @@ -1264,7 +1264,7 @@ entry( index = 972, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_pri_NdNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.5e+10, 's^-1'), n = 0.19, @@ -1279,7 +1279,7 @@ entry( index = 973, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_pri_NdNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.81e+11, 's^-1'), n = 0.19, @@ -1294,7 +1294,7 @@ entry( index = 974, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.55e+10, 's^-1'), n = 0.19, @@ -1309,7 +1309,7 @@ entry( index = 975, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_pri_NdNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.12e+11, 's^-1'), n = 0.19, @@ -1324,7 +1324,7 @@ entry( index = 976, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (5.99e+10, 's^-1'), n = 0.19, @@ -1339,7 +1339,7 @@ entry( index = 977, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_pri_NdNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.05e+11, 's^-1'), n = 0.19, @@ -1354,7 +1354,7 @@ entry( index = 978, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (9.48e+10, 's^-1'), n = 0.19, @@ -1369,7 +1369,7 @@ entry( index = 979, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.98e+11, 's^-1'), n = 0.19, @@ -1384,7 +1384,7 @@ entry( index = 980, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_pri_HCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (6.76e+10, 's^-1'), n = 0.19, @@ -1399,7 +1399,7 @@ entry( index = 981, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_pri_HCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (4.9e+11, 's^-1'), n = 0.19, @@ -1414,7 +1414,7 @@ entry( index = 982, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_pri_HCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.23e+11, 's^-1'), n = 0.19, @@ -1429,7 +1429,7 @@ entry( index = 983, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_pri_HCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (5.72e+11, 's^-1'), n = 0.19, @@ -1444,7 +1444,7 @@ entry( index = 984, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_pri_HCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.62e+11, 's^-1'), n = 0.19, @@ -1459,7 +1459,7 @@ entry( index = 985, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_pri_HCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.85e+11, 's^-1'), n = 0.19, @@ -1474,7 +1474,7 @@ entry( index = 986, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_pri_HCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.56e+11, 's^-1'), n = 0.19, @@ -1489,7 +1489,7 @@ entry( index = 987, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.08e+12, 's^-1'), n = 0.19, @@ -1504,7 +1504,7 @@ entry( index = 988, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_pri_NdCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.43e+10, 's^-1'), n = 0.19, @@ -1519,7 +1519,7 @@ entry( index = 989, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_pri_NdCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.76e+11, 's^-1'), n = 0.19, @@ -1534,7 +1534,7 @@ entry( index = 990, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.42e+10, 's^-1'), n = 0.19, @@ -1549,7 +1549,7 @@ entry( index = 991, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_pri_NdCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.05e+11, 's^-1'), n = 0.19, @@ -1564,7 +1564,7 @@ entry( index = 992, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (5.82e+10, 's^-1'), n = 0.19, @@ -1579,7 +1579,7 @@ entry( index = 993, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_pri_NdCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.02e+11, 's^-1'), n = 0.19, @@ -1594,7 +1594,7 @@ entry( index = 994, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (9.21e+10, 's^-1'), n = 0.19, @@ -1609,7 +1609,7 @@ entry( index = 995, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.87e+11, 's^-1'), n = 0.19, @@ -1624,7 +1624,7 @@ entry( index = 996, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_pri_HCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.76e+11, 's^-1'), n = 0.19, @@ -1639,7 +1639,7 @@ entry( index = 997, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_pri_HCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.28e+12, 's^-1'), n = 0.19, @@ -1654,7 +1654,7 @@ entry( index = 998, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_pri_HCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.21e+11, 's^-1'), n = 0.19, @@ -1669,7 +1669,7 @@ entry( index = 999, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_pri_HCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.49e+12, 's^-1'), n = 0.19, @@ -1684,7 +1684,7 @@ entry( index = 1000, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_pri_HCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (4.23e+11, 's^-1'), n = 0.19, @@ -1699,7 +1699,7 @@ entry( index = 1001, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_pri_HCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (7.44e+11, 's^-1'), n = 0.19, @@ -1714,7 +1714,7 @@ entry( index = 1002, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_pri_HCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (6.69e+11, 's^-1'), n = 0.19, @@ -1729,7 +1729,7 @@ entry( index = 1003, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.81e+12, 's^-1'), n = 0.19, @@ -1744,7 +1744,7 @@ entry( index = 1004, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_pri_NdCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.54e+10, 's^-1'), n = 0.19, @@ -1759,7 +1759,7 @@ entry( index = 1005, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_pri_NdCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.12e+11, 's^-1'), n = 0.19, @@ -1774,7 +1774,7 @@ entry( index = 1006, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.81e+10, 's^-1'), n = 0.19, @@ -1789,7 +1789,7 @@ entry( index = 1007, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_pri_NdCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.31e+11, 's^-1'), n = 0.19, @@ -1804,7 +1804,7 @@ entry( index = 1008, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.7e+10, 's^-1'), n = 0.19, @@ -1819,7 +1819,7 @@ entry( index = 1009, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_pri_NdCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (6.5e+10, 's^-1'), n = 0.19, @@ -1834,7 +1834,7 @@ entry( index = 1010, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (5.85e+10, 's^-1'), n = 0.19, @@ -1849,7 +1849,7 @@ entry( index = 1011, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.46e+11, 's^-1'), n = 0.19, @@ -1864,7 +1864,7 @@ entry( index = 1012, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_pri_2H;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (4.86e+09, 's^-1'), n = 0.19, @@ -1879,7 +1879,7 @@ entry( index = 1013, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_pri_2H;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (3.52e+10, 's^-1'), n = 0.19, @@ -1894,7 +1894,7 @@ entry( index = 1014, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_pri_2H;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (8.84e+09, 's^-1'), n = 0.19, @@ -1909,7 +1909,7 @@ entry( index = 1015, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_pri_2H;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (4.11e+10, 's^-1'), n = 0.19, @@ -1924,7 +1924,7 @@ entry( index = 1016, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_pri_2H;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.16e+10, 's^-1'), n = 0.19, @@ -1939,7 +1939,7 @@ entry( index = 1017, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_pri_2H;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.05e+10, 's^-1'), n = 0.19, @@ -1954,7 +1954,7 @@ entry( index = 1018, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_pri_2H;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.84e+10, 's^-1'), n = 0.19, @@ -1969,7 +1969,7 @@ entry( index = 1019, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_pri_2H;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (7.74e+10, 's^-1'), n = 0.19, @@ -1984,7 +1984,7 @@ entry( index = 1020, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_pri_HNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.04e+10, 's^-1'), n = 0.19, @@ -1999,7 +1999,7 @@ entry( index = 1021, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_pri_HNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.2e+11, 's^-1'), n = 0.19, @@ -2014,7 +2014,7 @@ entry( index = 1022, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_pri_HNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (5.53e+10, 's^-1'), n = 0.19, @@ -2029,7 +2029,7 @@ entry( index = 1023, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_pri_HNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.57e+11, 's^-1'), n = 0.19, @@ -2044,7 +2044,7 @@ entry( index = 1024, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_pri_HNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (7.28e+10, 's^-1'), n = 0.19, @@ -2059,7 +2059,7 @@ entry( index = 1025, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_pri_HNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.28e+11, 's^-1'), n = 0.19, @@ -2074,7 +2074,7 @@ entry( index = 1026, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_pri_HNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.15e+11, 's^-1'), n = 0.19, @@ -2089,7 +2089,7 @@ entry( index = 1027, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (4.84e+11, 's^-1'), n = 0.19, @@ -2104,7 +2104,7 @@ entry( index = 1028, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_pri_NdNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (6.64e+09, 's^-1'), n = 0.19, @@ -2119,7 +2119,7 @@ entry( index = 1029, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_pri_NdNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (4.81e+10, 's^-1'), n = 0.19, @@ -2134,7 +2134,7 @@ entry( index = 1030, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.21e+10, 's^-1'), n = 0.19, @@ -2149,7 +2149,7 @@ entry( index = 1031, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_pri_NdNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (5.62e+10, 's^-1'), n = 0.19, @@ -2164,7 +2164,7 @@ entry( index = 1032, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.59e+10, 's^-1'), n = 0.19, @@ -2179,7 +2179,7 @@ entry( index = 1033, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_pri_NdNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.8e+10, 's^-1'), n = 0.19, @@ -2194,7 +2194,7 @@ entry( index = 1034, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.52e+10, 's^-1'), n = 0.19, @@ -2209,7 +2209,7 @@ entry( index = 1035, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.06e+11, 's^-1'), n = 0.19, @@ -2224,7 +2224,7 @@ entry( index = 1036, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_pri_HCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.8e+10, 's^-1'), n = 0.19, @@ -2239,7 +2239,7 @@ entry( index = 1037, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_pri_HCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.3e+11, 's^-1'), n = 0.19, @@ -2254,7 +2254,7 @@ entry( index = 1038, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_pri_HCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.27e+10, 's^-1'), n = 0.19, @@ -2269,7 +2269,7 @@ entry( index = 1039, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_pri_HCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.52e+11, 's^-1'), n = 0.19, @@ -2284,7 +2284,7 @@ entry( index = 1040, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_pri_HCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (4.3e+10, 's^-1'), n = 0.19, @@ -2299,7 +2299,7 @@ entry( index = 1041, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_pri_HCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (7.57e+10, 's^-1'), n = 0.19, @@ -2314,7 +2314,7 @@ entry( index = 1042, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_pri_HCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (6.81e+10, 's^-1'), n = 0.19, @@ -2329,7 +2329,7 @@ entry( index = 1043, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.86e+11, 's^-1'), n = 0.19, @@ -2344,7 +2344,7 @@ entry( index = 1044, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_pri_NdCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (6.45e+09, 's^-1'), n = 0.19, @@ -2359,7 +2359,7 @@ entry( index = 1045, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_pri_NdCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (4.67e+10, 's^-1'), n = 0.19, @@ -2374,7 +2374,7 @@ entry( index = 1046, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.17e+10, 's^-1'), n = 0.19, @@ -2389,7 +2389,7 @@ entry( index = 1047, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_pri_NdCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (5.46e+10, 's^-1'), n = 0.19, @@ -2404,7 +2404,7 @@ entry( index = 1048, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.55e+10, 's^-1'), n = 0.19, @@ -2419,7 +2419,7 @@ entry( index = 1049, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_pri_NdCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.72e+10, 's^-1'), n = 0.19, @@ -2434,7 +2434,7 @@ entry( index = 1050, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.45e+10, 's^-1'), n = 0.19, @@ -2449,7 +2449,7 @@ entry( index = 1051, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.03e+11, 's^-1'), n = 0.19, @@ -2464,7 +2464,7 @@ entry( index = 1052, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_pri_HCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (4.69e+10, 's^-1'), n = 0.19, @@ -2479,7 +2479,7 @@ entry( index = 1053, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_pri_HCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (3.4e+11, 's^-1'), n = 0.19, @@ -2494,7 +2494,7 @@ entry( index = 1054, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_pri_HCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (8.53e+10, 's^-1'), n = 0.19, @@ -2509,7 +2509,7 @@ entry( index = 1055, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_pri_HCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (3.97e+11, 's^-1'), n = 0.19, @@ -2524,7 +2524,7 @@ entry( index = 1056, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_pri_HCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.12e+11, 's^-1'), n = 0.19, @@ -2539,7 +2539,7 @@ entry( index = 1057, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_pri_HCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.98e+11, 's^-1'), n = 0.19, @@ -2554,7 +2554,7 @@ entry( index = 1058, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_pri_HCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.78e+11, 's^-1'), n = 0.19, @@ -2569,7 +2569,7 @@ entry( index = 1059, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (7.47e+11, 's^-1'), n = 0.19, @@ -2584,7 +2584,7 @@ entry( index = 1060, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_pri_NdCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (4.1e+09, 's^-1'), n = 0.19, @@ -2599,7 +2599,7 @@ entry( index = 1061, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_pri_NdCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.97e+10, 's^-1'), n = 0.19, @@ -2614,7 +2614,7 @@ entry( index = 1062, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (7.45e+09, 's^-1'), n = 0.19, @@ -2629,7 +2629,7 @@ entry( index = 1063, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_pri_NdCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (3.47e+10, 's^-1'), n = 0.19, @@ -2644,7 +2644,7 @@ entry( index = 1064, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (9.82e+09, 's^-1'), n = 0.19, @@ -2659,7 +2659,7 @@ entry( index = 1065, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_pri_NdCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.73e+10, 's^-1'), n = 0.19, @@ -2674,7 +2674,7 @@ entry( index = 1066, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.55e+10, 's^-1'), n = 0.19, @@ -2689,7 +2689,7 @@ entry( index = 1067, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (6.53e+10, 's^-1'), n = 0.19, @@ -2704,7 +2704,7 @@ entry( index = 1068, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_pri_2H;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.31e+10, 's^-1'), n = 0.19, @@ -2719,7 +2719,7 @@ entry( index = 1069, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_pri_2H;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (9.48e+10, 's^-1'), n = 0.19, @@ -2734,7 +2734,7 @@ entry( index = 1070, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_pri_2H;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.38e+10, 's^-1'), n = 0.19, @@ -2749,7 +2749,7 @@ entry( index = 1071, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_pri_2H;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.11e+11, 's^-1'), n = 0.19, @@ -2764,7 +2764,7 @@ entry( index = 1072, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_pri_2H;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.14e+10, 's^-1'), n = 0.19, @@ -2779,7 +2779,7 @@ entry( index = 1073, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_pri_2H;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (5.52e+10, 's^-1'), n = 0.19, @@ -2794,7 +2794,7 @@ entry( index = 1074, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_pri_2H;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (4.97e+10, 's^-1'), n = 0.19, @@ -2809,7 +2809,7 @@ entry( index = 1075, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_pri_2H;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.09e+11, 's^-1'), n = 0.19, @@ -2824,7 +2824,7 @@ entry( index = 1076, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_pri_HNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (8.19e+10, 's^-1'), n = 0.19, @@ -2839,7 +2839,7 @@ entry( index = 1077, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_pri_HNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (5.93e+11, 's^-1'), n = 0.19, @@ -2854,7 +2854,7 @@ entry( index = 1078, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_pri_HNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.49e+11, 's^-1'), n = 0.19, @@ -2869,7 +2869,7 @@ entry( index = 1079, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_pri_HNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (6.93e+11, 's^-1'), n = 0.19, @@ -2884,7 +2884,7 @@ entry( index = 1080, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_pri_HNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.96e+11, 's^-1'), n = 0.19, @@ -2899,7 +2899,7 @@ entry( index = 1081, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_pri_HNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (3.45e+11, 's^-1'), n = 0.19, @@ -2914,7 +2914,7 @@ entry( index = 1082, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_pri_HNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (3.11e+11, 's^-1'), n = 0.19, @@ -2929,7 +2929,7 @@ entry( index = 1083, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.3e+12, 's^-1'), n = 0.19, @@ -2944,7 +2944,7 @@ entry( index = 1084, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_pri_NdNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.79e+10, 's^-1'), n = 0.19, @@ -2959,7 +2959,7 @@ entry( index = 1085, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_pri_NdNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.3e+11, 's^-1'), n = 0.19, @@ -2974,7 +2974,7 @@ entry( index = 1086, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.26e+10, 's^-1'), n = 0.19, @@ -2989,7 +2989,7 @@ entry( index = 1087, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_pri_NdNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.51e+11, 's^-1'), n = 0.19, @@ -3004,7 +3004,7 @@ entry( index = 1088, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (4.29e+10, 's^-1'), n = 0.19, @@ -3019,7 +3019,7 @@ entry( index = 1089, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_pri_NdNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (7.54e+10, 's^-1'), n = 0.19, @@ -3034,7 +3034,7 @@ entry( index = 1090, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (6.79e+10, 's^-1'), n = 0.19, @@ -3049,7 +3049,7 @@ entry( index = 1091, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.85e+11, 's^-1'), n = 0.19, @@ -3064,7 +3064,7 @@ entry( index = 1092, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_pri_HCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (4.84e+10, 's^-1'), n = 0.19, @@ -3079,7 +3079,7 @@ entry( index = 1093, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_pri_HCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (3.51e+11, 's^-1'), n = 0.19, @@ -3094,7 +3094,7 @@ entry( index = 1094, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_pri_HCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (8.8e+10, 's^-1'), n = 0.19, @@ -3109,7 +3109,7 @@ entry( index = 1095, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_pri_HCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (4.1e+11, 's^-1'), n = 0.19, @@ -3124,7 +3124,7 @@ entry( index = 1096, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_pri_HCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.16e+11, 's^-1'), n = 0.19, @@ -3139,7 +3139,7 @@ entry( index = 1097, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_pri_HCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.04e+11, 's^-1'), n = 0.19, @@ -3154,7 +3154,7 @@ entry( index = 1098, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_pri_HCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.84e+11, 's^-1'), n = 0.19, @@ -3169,7 +3169,7 @@ entry( index = 1099, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (7.71e+11, 's^-1'), n = 0.19, @@ -3184,7 +3184,7 @@ entry( index = 1100, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_pri_NdCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.74e+10, 's^-1'), n = 0.19, @@ -3199,7 +3199,7 @@ entry( index = 1101, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_pri_NdCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.26e+11, 's^-1'), n = 0.19, @@ -3214,7 +3214,7 @@ entry( index = 1102, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.16e+10, 's^-1'), n = 0.19, @@ -3229,7 +3229,7 @@ entry( index = 1103, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_pri_NdCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.47e+11, 's^-1'), n = 0.19, @@ -3244,7 +3244,7 @@ entry( index = 1104, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (4.16e+10, 's^-1'), n = 0.19, @@ -3259,7 +3259,7 @@ entry( index = 1105, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_pri_NdCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (7.32e+10, 's^-1'), n = 0.19, @@ -3274,7 +3274,7 @@ entry( index = 1106, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (6.59e+10, 's^-1'), n = 0.19, @@ -3289,7 +3289,7 @@ entry( index = 1107, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.77e+11, 's^-1'), n = 0.19, @@ -3304,7 +3304,7 @@ entry( index = 1108, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_pri_HCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.26e+11, 's^-1'), n = 0.19, @@ -3319,7 +3319,7 @@ entry( index = 1109, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_pri_HCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (9.15e+11, 's^-1'), n = 0.19, @@ -3334,7 +3334,7 @@ entry( index = 1110, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_pri_HCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.3e+11, 's^-1'), n = 0.19, @@ -3349,7 +3349,7 @@ entry( index = 1111, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_pri_HCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.07e+12, 's^-1'), n = 0.19, @@ -3364,7 +3364,7 @@ entry( index = 1112, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_pri_HCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.03e+11, 's^-1'), n = 0.19, @@ -3379,7 +3379,7 @@ entry( index = 1113, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_pri_HCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (5.32e+11, 's^-1'), n = 0.19, @@ -3394,7 +3394,7 @@ entry( index = 1114, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_pri_HCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (4.79e+11, 's^-1'), n = 0.19, @@ -3409,7 +3409,7 @@ entry( index = 1115, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.01e+12, 's^-1'), n = 0.19, @@ -3424,7 +3424,7 @@ entry( index = 1116, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_pri_NdCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.1e+10, 's^-1'), n = 0.19, @@ -3439,7 +3439,7 @@ entry( index = 1117, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_pri_NdCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (8e+10, 's^-1'), n = 0.19, @@ -3454,7 +3454,7 @@ entry( index = 1118, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.01e+10, 's^-1'), n = 0.19, @@ -3469,7 +3469,7 @@ entry( index = 1119, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_pri_NdCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (9.35e+10, 's^-1'), n = 0.19, @@ -3484,7 +3484,7 @@ entry( index = 1120, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.65e+10, 's^-1'), n = 0.19, @@ -3499,7 +3499,7 @@ entry( index = 1121, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_pri_NdCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (4.65e+10, 's^-1'), n = 0.19, @@ -3514,7 +3514,7 @@ entry( index = 1122, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (4.19e+10, 's^-1'), n = 0.19, @@ -3529,7 +3529,7 @@ entry( index = 1123, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.76e+11, 's^-1'), n = 0.19, @@ -3544,7 +3544,7 @@ entry( index = 1124, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_secNd_2H;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.83e+08, 's^-1'), n = 0.19, @@ -3559,7 +3559,7 @@ entry( index = 1125, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_secNd_2H;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.77e+09, 's^-1'), n = 0.19, @@ -3574,7 +3574,7 @@ entry( index = 1126, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_secNd_2H;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (6.97e+08, 's^-1'), n = 0.19, @@ -3589,7 +3589,7 @@ entry( index = 1127, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_secNd_2H;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (3.24e+09, 's^-1'), n = 0.19, @@ -3604,7 +3604,7 @@ entry( index = 1128, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_secNd_2H;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (9.18e+08, 's^-1'), n = 0.19, @@ -3619,7 +3619,7 @@ entry( index = 1129, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_secNd_2H;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.61e+09, 's^-1'), n = 0.19, @@ -3634,7 +3634,7 @@ entry( index = 1130, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_secNd_2H;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.45e+09, 's^-1'), n = 0.19, @@ -3649,7 +3649,7 @@ entry( index = 1131, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (6.1e+09, 's^-1'), n = 0.19, @@ -3664,7 +3664,7 @@ entry( index = 1132, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_secNd_HNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.4e+09, 's^-1'), n = 0.19, @@ -3679,7 +3679,7 @@ entry( index = 1133, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_secNd_HNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.74e+10, 's^-1'), n = 0.19, @@ -3694,7 +3694,7 @@ entry( index = 1134, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.36e+09, 's^-1'), n = 0.19, @@ -3709,7 +3709,7 @@ entry( index = 1135, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_secNd_HNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.03e+10, 's^-1'), n = 0.19, @@ -3724,7 +3724,7 @@ entry( index = 1136, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (5.74e+09, 's^-1'), n = 0.19, @@ -3739,7 +3739,7 @@ entry( index = 1137, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_secNd_HNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.01e+10, 's^-1'), n = 0.19, @@ -3754,7 +3754,7 @@ entry( index = 1138, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (9.09e+09, 's^-1'), n = 0.19, @@ -3769,7 +3769,7 @@ entry( index = 1139, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.82e+10, 's^-1'), n = 0.19, @@ -3784,7 +3784,7 @@ entry( index = 1140, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (5.24e+08, 's^-1'), n = 0.19, @@ -3799,7 +3799,7 @@ entry( index = 1141, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (3.79e+09, 's^-1'), n = 0.19, @@ -3814,7 +3814,7 @@ entry( index = 1142, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (9.52e+08, 's^-1'), n = 0.19, @@ -3829,7 +3829,7 @@ entry( index = 1143, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (4.43e+09, 's^-1'), n = 0.19, @@ -3844,7 +3844,7 @@ entry( index = 1144, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.25e+09, 's^-1'), n = 0.19, @@ -3859,7 +3859,7 @@ entry( index = 1145, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.21e+09, 's^-1'), n = 0.19, @@ -3874,7 +3874,7 @@ entry( index = 1146, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.99e+09, 's^-1'), n = 0.19, @@ -3889,7 +3889,7 @@ entry( index = 1147, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (8.34e+09, 's^-1'), n = 0.19, @@ -3904,7 +3904,7 @@ entry( index = 1148, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_secNd_HCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.42e+09, 's^-1'), n = 0.19, @@ -3919,7 +3919,7 @@ entry( index = 1149, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_secNd_HCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.03e+10, 's^-1'), n = 0.19, @@ -3934,7 +3934,7 @@ entry( index = 1150, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.58e+09, 's^-1'), n = 0.19, @@ -3949,7 +3949,7 @@ entry( index = 1151, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_secNd_HCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.2e+10, 's^-1'), n = 0.19, @@ -3964,7 +3964,7 @@ entry( index = 1152, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.39e+09, 's^-1'), n = 0.19, @@ -3979,7 +3979,7 @@ entry( index = 1153, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_secNd_HCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (5.97e+09, 's^-1'), n = 0.19, @@ -3994,7 +3994,7 @@ entry( index = 1154, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (5.37e+09, 's^-1'), n = 0.19, @@ -4009,7 +4009,7 @@ entry( index = 1155, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.26e+10, 's^-1'), n = 0.19, @@ -4024,7 +4024,7 @@ entry( index = 1156, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (5.08e+08, 's^-1'), n = 0.19, @@ -4039,7 +4039,7 @@ entry( index = 1157, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (3.68e+09, 's^-1'), n = 0.19, @@ -4054,7 +4054,7 @@ entry( index = 1158, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (9.25e+08, 's^-1'), n = 0.19, @@ -4069,7 +4069,7 @@ entry( index = 1159, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (4.3e+09, 's^-1'), n = 0.19, @@ -4084,7 +4084,7 @@ entry( index = 1160, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.22e+09, 's^-1'), n = 0.19, @@ -4099,7 +4099,7 @@ entry( index = 1161, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.14e+09, 's^-1'), n = 0.19, @@ -4114,7 +4114,7 @@ entry( index = 1162, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.93e+09, 's^-1'), n = 0.19, @@ -4129,7 +4129,7 @@ entry( index = 1163, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (8.1e+09, 's^-1'), n = 0.19, @@ -4144,7 +4144,7 @@ entry( index = 1164, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_secNd_HCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.7e+09, 's^-1'), n = 0.19, @@ -4159,7 +4159,7 @@ entry( index = 1165, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_secNd_HCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.68e+10, 's^-1'), n = 0.19, @@ -4174,7 +4174,7 @@ entry( index = 1166, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (6.72e+09, 's^-1'), n = 0.19, @@ -4189,7 +4189,7 @@ entry( index = 1167, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_secNd_HCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (3.13e+10, 's^-1'), n = 0.19, @@ -4204,7 +4204,7 @@ entry( index = 1168, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (8.86e+09, 's^-1'), n = 0.19, @@ -4219,7 +4219,7 @@ entry( index = 1169, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_secNd_HCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.56e+10, 's^-1'), n = 0.19, @@ -4234,7 +4234,7 @@ entry( index = 1170, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.4e+10, 's^-1'), n = 0.19, @@ -4249,7 +4249,7 @@ entry( index = 1171, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (5.89e+10, 's^-1'), n = 0.19, @@ -4264,7 +4264,7 @@ entry( index = 1172, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.23e+08, 's^-1'), n = 0.19, @@ -4279,7 +4279,7 @@ entry( index = 1173, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.34e+09, 's^-1'), n = 0.19, @@ -4294,7 +4294,7 @@ entry( index = 1174, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (5.88e+08, 's^-1'), n = 0.19, @@ -4309,7 +4309,7 @@ entry( index = 1175, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.73e+09, 's^-1'), n = 0.19, @@ -4324,7 +4324,7 @@ entry( index = 1176, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (7.74e+08, 's^-1'), n = 0.19, @@ -4339,7 +4339,7 @@ entry( index = 1177, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.36e+09, 's^-1'), n = 0.19, @@ -4354,7 +4354,7 @@ entry( index = 1178, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.23e+09, 's^-1'), n = 0.19, @@ -4369,7 +4369,7 @@ entry( index = 1179, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (5.15e+09, 's^-1'), n = 0.19, @@ -4384,7 +4384,7 @@ entry( index = 1180, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_secNd_2H;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.29e+10, 's^-1'), n = 0.19, @@ -4399,7 +4399,7 @@ entry( index = 1181, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_secNd_2H;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.66e+11, 's^-1'), n = 0.19, @@ -4414,7 +4414,7 @@ entry( index = 1182, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_secNd_2H;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.16e+10, 's^-1'), n = 0.19, @@ -4429,7 +4429,7 @@ entry( index = 1183, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_secNd_2H;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.94e+11, 's^-1'), n = 0.19, @@ -4444,7 +4444,7 @@ entry( index = 1184, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_secNd_2H;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (5.48e+10, 's^-1'), n = 0.19, @@ -4459,7 +4459,7 @@ entry( index = 1185, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_secNd_2H;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (9.64e+10, 's^-1'), n = 0.19, @@ -4474,7 +4474,7 @@ entry( index = 1186, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_secNd_2H;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (8.67e+10, 's^-1'), n = 0.19, @@ -4489,7 +4489,7 @@ entry( index = 1187, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.64e+11, 's^-1'), n = 0.19, @@ -4504,7 +4504,7 @@ entry( index = 1188, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_secNd_HNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.43e+11, 's^-1'), n = 0.19, @@ -4519,7 +4519,7 @@ entry( index = 1189, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_secNd_HNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.04e+12, 's^-1'), n = 0.19, @@ -4534,7 +4534,7 @@ entry( index = 1190, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.6e+11, 's^-1'), n = 0.19, @@ -4549,7 +4549,7 @@ entry( index = 1191, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_secNd_HNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.21e+12, 's^-1'), n = 0.19, @@ -4564,7 +4564,7 @@ entry( index = 1192, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.43e+11, 's^-1'), n = 0.19, @@ -4579,7 +4579,7 @@ entry( index = 1193, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_secNd_HNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (6.03e+11, 's^-1'), n = 0.19, @@ -4594,7 +4594,7 @@ entry( index = 1194, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (5.42e+11, 's^-1'), n = 0.19, @@ -4609,7 +4609,7 @@ entry( index = 1195, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.28e+12, 's^-1'), n = 0.19, @@ -4624,7 +4624,7 @@ entry( index = 1196, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.13e+10, 's^-1'), n = 0.19, @@ -4639,7 +4639,7 @@ entry( index = 1197, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.26e+11, 's^-1'), n = 0.19, @@ -4654,7 +4654,7 @@ entry( index = 1198, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (5.69e+10, 's^-1'), n = 0.19, @@ -4669,7 +4669,7 @@ entry( index = 1199, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.65e+11, 's^-1'), n = 0.19, @@ -4684,7 +4684,7 @@ entry( index = 1200, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (7.49e+10, 's^-1'), n = 0.19, @@ -4699,7 +4699,7 @@ entry( index = 1201, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.32e+11, 's^-1'), n = 0.19, @@ -4714,7 +4714,7 @@ entry( index = 1202, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.19e+11, 's^-1'), n = 0.19, @@ -4729,7 +4729,7 @@ entry( index = 1203, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (4.98e+11, 's^-1'), n = 0.19, @@ -4744,7 +4744,7 @@ entry( index = 1204, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_secNd_HCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (8.45e+10, 's^-1'), n = 0.19, @@ -4759,7 +4759,7 @@ entry( index = 1205, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_secNd_HCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (6.12e+11, 's^-1'), n = 0.19, @@ -4774,7 +4774,7 @@ entry( index = 1206, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.54e+11, 's^-1'), n = 0.19, @@ -4789,7 +4789,7 @@ entry( index = 1207, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_secNd_HCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (7.15e+11, 's^-1'), n = 0.19, @@ -4804,7 +4804,7 @@ entry( index = 1208, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.03e+11, 's^-1'), n = 0.19, @@ -4819,7 +4819,7 @@ entry( index = 1209, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_secNd_HCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (3.56e+11, 's^-1'), n = 0.19, @@ -4834,7 +4834,7 @@ entry( index = 1210, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (3.21e+11, 's^-1'), n = 0.19, @@ -4849,7 +4849,7 @@ entry( index = 1211, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.35e+12, 's^-1'), n = 0.19, @@ -4864,7 +4864,7 @@ entry( index = 1212, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.03e+10, 's^-1'), n = 0.19, @@ -4879,7 +4879,7 @@ entry( index = 1213, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.2e+11, 's^-1'), n = 0.19, @@ -4894,7 +4894,7 @@ entry( index = 1214, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (5.52e+10, 's^-1'), n = 0.19, @@ -4909,7 +4909,7 @@ entry( index = 1215, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.57e+11, 's^-1'), n = 0.19, @@ -4924,7 +4924,7 @@ entry( index = 1216, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (7.27e+10, 's^-1'), n = 0.19, @@ -4939,7 +4939,7 @@ entry( index = 1217, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.28e+11, 's^-1'), n = 0.19, @@ -4954,7 +4954,7 @@ entry( index = 1218, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.15e+11, 's^-1'), n = 0.19, @@ -4969,7 +4969,7 @@ entry( index = 1219, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (4.84e+11, 's^-1'), n = 0.19, @@ -4984,7 +4984,7 @@ entry( index = 1220, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_secNd_HCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.21e+11, 's^-1'), n = 0.19, @@ -4999,7 +4999,7 @@ entry( index = 1221, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_secNd_HCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.6e+12, 's^-1'), n = 0.19, @@ -5014,7 +5014,7 @@ entry( index = 1222, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.01e+11, 's^-1'), n = 0.19, @@ -5029,7 +5029,7 @@ entry( index = 1223, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_secNd_HCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.87e+12, 's^-1'), n = 0.19, @@ -5044,7 +5044,7 @@ entry( index = 1224, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (5.29e+11, 's^-1'), n = 0.19, @@ -5059,7 +5059,7 @@ entry( index = 1225, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_secNd_HCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (9.3e+11, 's^-1'), n = 0.19, @@ -5074,7 +5074,7 @@ entry( index = 1226, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (8.37e+11, 's^-1'), n = 0.19, @@ -5089,7 +5089,7 @@ entry( index = 1227, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.51e+12, 's^-1'), n = 0.19, @@ -5104,7 +5104,7 @@ entry( index = 1228, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.93e+10, 's^-1'), n = 0.19, @@ -5119,7 +5119,7 @@ entry( index = 1229, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.4e+11, 's^-1'), n = 0.19, @@ -5134,7 +5134,7 @@ entry( index = 1230, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.51e+10, 's^-1'), n = 0.19, @@ -5149,7 +5149,7 @@ entry( index = 1231, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.63e+11, 's^-1'), n = 0.19, @@ -5164,7 +5164,7 @@ entry( index = 1232, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (4.62e+10, 's^-1'), n = 0.19, @@ -5179,7 +5179,7 @@ entry( index = 1233, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (8.13e+10, 's^-1'), n = 0.19, @@ -5194,7 +5194,7 @@ entry( index = 1234, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (7.31e+10, 's^-1'), n = 0.19, @@ -5209,7 +5209,7 @@ entry( index = 1235, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.07e+11, 's^-1'), n = 0.19, @@ -5224,7 +5224,7 @@ entry( index = 1236, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_secNd_2H;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (6.07e+09, 's^-1'), n = 0.19, @@ -5239,7 +5239,7 @@ entry( index = 1237, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_secNd_2H;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (4.4e+10, 's^-1'), n = 0.19, @@ -5254,7 +5254,7 @@ entry( index = 1238, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_secNd_2H;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.1e+10, 's^-1'), n = 0.19, @@ -5269,7 +5269,7 @@ entry( index = 1239, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_secNd_2H;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (5.14e+10, 's^-1'), n = 0.19, @@ -5284,7 +5284,7 @@ entry( index = 1240, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_secNd_2H;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.46e+10, 's^-1'), n = 0.19, @@ -5299,7 +5299,7 @@ entry( index = 1241, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_secNd_2H;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.56e+10, 's^-1'), n = 0.19, @@ -5314,7 +5314,7 @@ entry( index = 1242, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_secNd_2H;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.3e+10, 's^-1'), n = 0.19, @@ -5329,7 +5329,7 @@ entry( index = 1243, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (9.68e+10, 's^-1'), n = 0.19, @@ -5344,7 +5344,7 @@ entry( index = 1244, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_secNd_HNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.8e+10, 's^-1'), n = 0.19, @@ -5359,7 +5359,7 @@ entry( index = 1245, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_secNd_HNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.75e+11, 's^-1'), n = 0.19, @@ -5374,7 +5374,7 @@ entry( index = 1246, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (6.91e+10, 's^-1'), n = 0.19, @@ -5389,7 +5389,7 @@ entry( index = 1247, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_secNd_HNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (3.22e+11, 's^-1'), n = 0.19, @@ -5404,7 +5404,7 @@ entry( index = 1248, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (9.1e+10, 's^-1'), n = 0.19, @@ -5419,7 +5419,7 @@ entry( index = 1249, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_secNd_HNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.6e+11, 's^-1'), n = 0.19, @@ -5434,7 +5434,7 @@ entry( index = 1250, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.44e+11, 's^-1'), n = 0.19, @@ -5449,7 +5449,7 @@ entry( index = 1251, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (6.05e+11, 's^-1'), n = 0.19, @@ -5464,7 +5464,7 @@ entry( index = 1252, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (8.3e+09, 's^-1'), n = 0.19, @@ -5479,7 +5479,7 @@ entry( index = 1253, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (6.01e+10, 's^-1'), n = 0.19, @@ -5494,7 +5494,7 @@ entry( index = 1254, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.51e+10, 's^-1'), n = 0.19, @@ -5509,7 +5509,7 @@ entry( index = 1255, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (7.03e+10, 's^-1'), n = 0.19, @@ -5524,7 +5524,7 @@ entry( index = 1256, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.99e+10, 's^-1'), n = 0.19, @@ -5539,7 +5539,7 @@ entry( index = 1257, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (3.5e+10, 's^-1'), n = 0.19, @@ -5554,7 +5554,7 @@ entry( index = 1258, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (3.15e+10, 's^-1'), n = 0.19, @@ -5569,7 +5569,7 @@ entry( index = 1259, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.32e+11, 's^-1'), n = 0.19, @@ -5584,7 +5584,7 @@ entry( index = 1260, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_secNd_HCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.25e+10, 's^-1'), n = 0.19, @@ -5599,7 +5599,7 @@ entry( index = 1261, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_secNd_HCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.63e+11, 's^-1'), n = 0.19, @@ -5614,7 +5614,7 @@ entry( index = 1262, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.08e+10, 's^-1'), n = 0.19, @@ -5629,7 +5629,7 @@ entry( index = 1263, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_secNd_HCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.9e+11, 's^-1'), n = 0.19, @@ -5644,7 +5644,7 @@ entry( index = 1264, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (5.38e+10, 's^-1'), n = 0.19, @@ -5659,7 +5659,7 @@ entry( index = 1265, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_secNd_HCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (9.46e+10, 's^-1'), n = 0.19, @@ -5674,7 +5674,7 @@ entry( index = 1266, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (8.52e+10, 's^-1'), n = 0.19, @@ -5689,7 +5689,7 @@ entry( index = 1267, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.58e+11, 's^-1'), n = 0.19, @@ -5704,7 +5704,7 @@ entry( index = 1268, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (8.06e+09, 's^-1'), n = 0.19, @@ -5719,7 +5719,7 @@ entry( index = 1269, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (5.84e+10, 's^-1'), n = 0.19, @@ -5734,7 +5734,7 @@ entry( index = 1270, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.47e+10, 's^-1'), n = 0.19, @@ -5749,7 +5749,7 @@ entry( index = 1271, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (6.83e+10, 's^-1'), n = 0.19, @@ -5764,7 +5764,7 @@ entry( index = 1272, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.93e+10, 's^-1'), n = 0.19, @@ -5779,7 +5779,7 @@ entry( index = 1273, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (3.4e+10, 's^-1'), n = 0.19, @@ -5794,7 +5794,7 @@ entry( index = 1274, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (3.06e+10, 's^-1'), n = 0.19, @@ -5809,7 +5809,7 @@ entry( index = 1275, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.28e+11, 's^-1'), n = 0.19, @@ -5824,7 +5824,7 @@ entry( index = 1276, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_secNd_HCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (5.86e+10, 's^-1'), n = 0.19, @@ -5839,7 +5839,7 @@ entry( index = 1277, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_secNd_HCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (4.25e+11, 's^-1'), n = 0.19, @@ -5854,7 +5854,7 @@ entry( index = 1278, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.07e+11, 's^-1'), n = 0.19, @@ -5869,7 +5869,7 @@ entry( index = 1279, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_secNd_HCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (4.96e+11, 's^-1'), n = 0.19, @@ -5884,7 +5884,7 @@ entry( index = 1280, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.4e+11, 's^-1'), n = 0.19, @@ -5899,7 +5899,7 @@ entry( index = 1281, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_secNd_HCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.47e+11, 's^-1'), n = 0.19, @@ -5914,7 +5914,7 @@ entry( index = 1282, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.22e+11, 's^-1'), n = 0.19, @@ -5929,7 +5929,7 @@ entry( index = 1283, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (9.34e+11, 's^-1'), n = 0.19, @@ -5944,7 +5944,7 @@ entry( index = 1284, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (5.12e+09, 's^-1'), n = 0.19, @@ -5959,7 +5959,7 @@ entry( index = 1285, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (3.71e+10, 's^-1'), n = 0.19, @@ -5974,7 +5974,7 @@ entry( index = 1286, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (9.32e+09, 's^-1'), n = 0.19, @@ -5989,7 +5989,7 @@ entry( index = 1287, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (4.34e+10, 's^-1'), n = 0.19, @@ -6004,7 +6004,7 @@ entry( index = 1288, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.23e+10, 's^-1'), n = 0.19, @@ -6019,7 +6019,7 @@ entry( index = 1289, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.16e+10, 's^-1'), n = 0.19, @@ -6034,7 +6034,7 @@ entry( index = 1290, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.94e+10, 's^-1'), n = 0.19, @@ -6049,7 +6049,7 @@ entry( index = 1291, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (8.16e+10, 's^-1'), n = 0.19, @@ -6064,7 +6064,7 @@ entry( index = 1292, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_secNd_2H;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.64e+10, 's^-1'), n = 0.19, @@ -6079,7 +6079,7 @@ entry( index = 1293, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_secNd_2H;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.19e+11, 's^-1'), n = 0.19, @@ -6094,7 +6094,7 @@ entry( index = 1294, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_secNd_2H;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.98e+10, 's^-1'), n = 0.19, @@ -6109,7 +6109,7 @@ entry( index = 1295, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_secNd_2H;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.39e+11, 's^-1'), n = 0.19, @@ -6124,7 +6124,7 @@ entry( index = 1296, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_secNd_2H;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.92e+10, 's^-1'), n = 0.19, @@ -6139,7 +6139,7 @@ entry( index = 1297, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_secNd_2H;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (6.9e+10, 's^-1'), n = 0.19, @@ -6154,7 +6154,7 @@ entry( index = 1298, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_secNd_2H;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (6.21e+10, 's^-1'), n = 0.19, @@ -6169,7 +6169,7 @@ entry( index = 1299, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.61e+11, 's^-1'), n = 0.19, @@ -6184,7 +6184,7 @@ entry( index = 1300, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_secNd_HNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.02e+11, 's^-1'), n = 0.19, @@ -6199,7 +6199,7 @@ entry( index = 1301, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_secNd_HNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (7.42e+11, 's^-1'), n = 0.19, @@ -6214,7 +6214,7 @@ entry( index = 1302, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.86e+11, 's^-1'), n = 0.19, @@ -6229,7 +6229,7 @@ entry( index = 1303, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_secNd_HNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (8.67e+11, 's^-1'), n = 0.19, @@ -6244,7 +6244,7 @@ entry( index = 1304, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.45e+11, 's^-1'), n = 0.19, @@ -6259,7 +6259,7 @@ entry( index = 1305, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_secNd_HNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (4.31e+11, 's^-1'), n = 0.19, @@ -6274,7 +6274,7 @@ entry( index = 1306, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (3.88e+11, 's^-1'), n = 0.19, @@ -6289,7 +6289,7 @@ entry( index = 1307, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.63e+12, 's^-1'), n = 0.19, @@ -6304,7 +6304,7 @@ entry( index = 1308, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.24e+10, 's^-1'), n = 0.19, @@ -6319,7 +6319,7 @@ entry( index = 1309, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.62e+11, 's^-1'), n = 0.19, @@ -6334,7 +6334,7 @@ entry( index = 1310, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.07e+10, 's^-1'), n = 0.19, @@ -6349,7 +6349,7 @@ entry( index = 1311, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.89e+11, 's^-1'), n = 0.19, @@ -6364,7 +6364,7 @@ entry( index = 1312, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (5.36e+10, 's^-1'), n = 0.19, @@ -6379,7 +6379,7 @@ entry( index = 1313, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (9.43e+10, 's^-1'), n = 0.19, @@ -6394,7 +6394,7 @@ entry( index = 1314, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (8.49e+10, 's^-1'), n = 0.19, @@ -6409,7 +6409,7 @@ entry( index = 1315, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.56e+11, 's^-1'), n = 0.19, @@ -6424,7 +6424,7 @@ entry( index = 1316, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_secNd_HCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (6.05e+10, 's^-1'), n = 0.19, @@ -6439,7 +6439,7 @@ entry( index = 1317, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_secNd_HCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (4.38e+11, 's^-1'), n = 0.19, @@ -6454,7 +6454,7 @@ entry( index = 1318, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.1e+11, 's^-1'), n = 0.19, @@ -6469,7 +6469,7 @@ entry( index = 1319, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_secNd_HCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (5.12e+11, 's^-1'), n = 0.19, @@ -6484,7 +6484,7 @@ entry( index = 1320, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.45e+11, 's^-1'), n = 0.19, @@ -6499,7 +6499,7 @@ entry( index = 1321, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_secNd_HCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.55e+11, 's^-1'), n = 0.19, @@ -6514,7 +6514,7 @@ entry( index = 1322, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.29e+11, 's^-1'), n = 0.19, @@ -6529,7 +6529,7 @@ entry( index = 1323, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (9.64e+11, 's^-1'), n = 0.19, @@ -6544,7 +6544,7 @@ entry( index = 1324, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.17e+10, 's^-1'), n = 0.19, @@ -6559,7 +6559,7 @@ entry( index = 1325, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.57e+11, 's^-1'), n = 0.19, @@ -6574,7 +6574,7 @@ entry( index = 1326, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.95e+10, 's^-1'), n = 0.19, @@ -6589,7 +6589,7 @@ entry( index = 1327, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.84e+11, 's^-1'), n = 0.19, @@ -6604,7 +6604,7 @@ entry( index = 1328, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (5.21e+10, 's^-1'), n = 0.19, @@ -6619,7 +6619,7 @@ entry( index = 1329, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (9.16e+10, 's^-1'), n = 0.19, @@ -6634,7 +6634,7 @@ entry( index = 1330, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (8.24e+10, 's^-1'), n = 0.19, @@ -6649,7 +6649,7 @@ entry( index = 1331, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.46e+11, 's^-1'), n = 0.19, @@ -6664,7 +6664,7 @@ entry( index = 1332, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_secNd_HCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.58e+11, 's^-1'), n = 0.19, @@ -6679,7 +6679,7 @@ entry( index = 1333, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_secNd_HCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.14e+12, 's^-1'), n = 0.19, @@ -6694,7 +6694,7 @@ entry( index = 1334, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.87e+11, 's^-1'), n = 0.19, @@ -6709,7 +6709,7 @@ entry( index = 1335, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_secNd_HCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.34e+12, 's^-1'), n = 0.19, @@ -6724,7 +6724,7 @@ entry( index = 1336, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.78e+11, 's^-1'), n = 0.19, @@ -6739,7 +6739,7 @@ entry( index = 1337, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_secNd_HCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (6.66e+11, 's^-1'), n = 0.19, @@ -6754,7 +6754,7 @@ entry( index = 1338, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (5.99e+11, 's^-1'), n = 0.19, @@ -6769,7 +6769,7 @@ entry( index = 1339, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.52e+12, 's^-1'), n = 0.19, @@ -6784,7 +6784,7 @@ entry( index = 1340, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.38e+10, 's^-1'), n = 0.19, @@ -6799,7 +6799,7 @@ entry( index = 1341, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1e+11, 's^-1'), n = 0.19, @@ -6814,7 +6814,7 @@ entry( index = 1342, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.51e+10, 's^-1'), n = 0.19, @@ -6829,7 +6829,7 @@ entry( index = 1343, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.17e+11, 's^-1'), n = 0.19, @@ -6844,7 +6844,7 @@ entry( index = 1344, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.31e+10, 's^-1'), n = 0.19, @@ -6859,7 +6859,7 @@ entry( index = 1345, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (5.82e+10, 's^-1'), n = 0.19, @@ -6874,7 +6874,7 @@ entry( index = 1346, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (5.24e+10, 's^-1'), n = 0.19, @@ -6889,7 +6889,7 @@ entry( index = 1347, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.2e+11, 's^-1'), n = 0.19, @@ -6904,7 +6904,7 @@ entry( index = 1348, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_secDe_2H;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (4e+08, 's^-1'), n = 0.19, @@ -6919,7 +6919,7 @@ entry( index = 1349, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_secDe_2H;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.9e+09, 's^-1'), n = 0.19, @@ -6934,7 +6934,7 @@ entry( index = 1350, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_secDe_2H;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (7.28e+08, 's^-1'), n = 0.19, @@ -6949,7 +6949,7 @@ entry( index = 1351, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_secDe_2H;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (3.39e+09, 's^-1'), n = 0.19, @@ -6964,7 +6964,7 @@ entry( index = 1352, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_secDe_2H;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (9.59e+08, 's^-1'), n = 0.19, @@ -6979,7 +6979,7 @@ entry( index = 1353, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_secDe_2H;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.69e+09, 's^-1'), n = 0.19, @@ -6994,7 +6994,7 @@ entry( index = 1354, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_secDe_2H;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.52e+09, 's^-1'), n = 0.19, @@ -7009,7 +7009,7 @@ entry( index = 1355, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (6.38e+09, 's^-1'), n = 0.19, @@ -7024,7 +7024,7 @@ entry( index = 1356, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_secDe_HNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.5e+09, 's^-1'), n = 0.19, @@ -7039,7 +7039,7 @@ entry( index = 1357, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_secDe_HNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.81e+10, 's^-1'), n = 0.19, @@ -7054,7 +7054,7 @@ entry( index = 1358, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.55e+09, 's^-1'), n = 0.19, @@ -7069,7 +7069,7 @@ entry( index = 1359, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_secDe_HNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.12e+10, 's^-1'), n = 0.19, @@ -7084,7 +7084,7 @@ entry( index = 1360, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (6e+09, 's^-1'), n = 0.19, @@ -7099,7 +7099,7 @@ entry( index = 1361, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_secDe_HNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.05e+10, 's^-1'), n = 0.19, @@ -7114,7 +7114,7 @@ entry( index = 1362, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (9.49e+09, 's^-1'), n = 0.19, @@ -7129,7 +7129,7 @@ entry( index = 1363, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.99e+10, 's^-1'), n = 0.19, @@ -7144,7 +7144,7 @@ entry( index = 1364, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (5.47e+08, 's^-1'), n = 0.19, @@ -7159,7 +7159,7 @@ entry( index = 1365, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (3.96e+09, 's^-1'), n = 0.19, @@ -7174,7 +7174,7 @@ entry( index = 1366, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (9.95e+08, 's^-1'), n = 0.19, @@ -7189,7 +7189,7 @@ entry( index = 1367, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (4.63e+09, 's^-1'), n = 0.19, @@ -7204,7 +7204,7 @@ entry( index = 1368, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.31e+09, 's^-1'), n = 0.19, @@ -7219,7 +7219,7 @@ entry( index = 1369, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.31e+09, 's^-1'), n = 0.19, @@ -7234,7 +7234,7 @@ entry( index = 1370, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.07e+09, 's^-1'), n = 0.19, @@ -7249,7 +7249,7 @@ entry( index = 1371, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (8.71e+09, 's^-1'), n = 0.19, @@ -7264,7 +7264,7 @@ entry( index = 1372, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_secDe_HCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.48e+09, 's^-1'), n = 0.19, @@ -7279,7 +7279,7 @@ entry( index = 1373, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_secDe_HCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.07e+10, 's^-1'), n = 0.19, @@ -7294,7 +7294,7 @@ entry( index = 1374, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.69e+09, 's^-1'), n = 0.19, @@ -7309,7 +7309,7 @@ entry( index = 1375, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_secDe_HCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.25e+10, 's^-1'), n = 0.19, @@ -7324,7 +7324,7 @@ entry( index = 1376, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.54e+09, 's^-1'), n = 0.19, @@ -7339,7 +7339,7 @@ entry( index = 1377, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_secDe_HCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (6.23e+09, 's^-1'), n = 0.19, @@ -7354,7 +7354,7 @@ entry( index = 1378, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (5.61e+09, 's^-1'), n = 0.19, @@ -7369,7 +7369,7 @@ entry( index = 1379, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.36e+10, 's^-1'), n = 0.19, @@ -7384,7 +7384,7 @@ entry( index = 1380, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (5.31e+08, 's^-1'), n = 0.19, @@ -7399,7 +7399,7 @@ entry( index = 1381, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (3.85e+09, 's^-1'), n = 0.19, @@ -7414,7 +7414,7 @@ entry( index = 1382, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (9.66e+08, 's^-1'), n = 0.19, @@ -7429,7 +7429,7 @@ entry( index = 1383, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (4.5e+09, 's^-1'), n = 0.19, @@ -7444,7 +7444,7 @@ entry( index = 1384, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.27e+09, 's^-1'), n = 0.19, @@ -7459,7 +7459,7 @@ entry( index = 1385, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.24e+09, 's^-1'), n = 0.19, @@ -7474,7 +7474,7 @@ entry( index = 1386, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.01e+09, 's^-1'), n = 0.19, @@ -7489,7 +7489,7 @@ entry( index = 1387, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (8.46e+09, 's^-1'), n = 0.19, @@ -7504,7 +7504,7 @@ entry( index = 1388, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_secDe_HCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.86e+09, 's^-1'), n = 0.19, @@ -7519,7 +7519,7 @@ entry( index = 1389, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_secDe_HCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.8e+10, 's^-1'), n = 0.19, @@ -7534,7 +7534,7 @@ entry( index = 1390, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (7.02e+09, 's^-1'), n = 0.19, @@ -7549,7 +7549,7 @@ entry( index = 1391, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_secDe_HCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (3.27e+10, 's^-1'), n = 0.19, @@ -7564,7 +7564,7 @@ entry( index = 1392, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (9.25e+09, 's^-1'), n = 0.19, @@ -7579,7 +7579,7 @@ entry( index = 1393, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_secDe_HCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.63e+10, 's^-1'), n = 0.19, @@ -7594,7 +7594,7 @@ entry( index = 1394, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.46e+10, 's^-1'), n = 0.19, @@ -7609,7 +7609,7 @@ entry( index = 1395, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (6.15e+10, 's^-1'), n = 0.19, @@ -7624,7 +7624,7 @@ entry( index = 1396, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.37e+08, 's^-1'), n = 0.19, @@ -7639,7 +7639,7 @@ entry( index = 1397, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.44e+09, 's^-1'), n = 0.19, @@ -7654,7 +7654,7 @@ entry( index = 1398, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (6.14e+08, 's^-1'), n = 0.19, @@ -7669,7 +7669,7 @@ entry( index = 1399, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.86e+09, 's^-1'), n = 0.19, @@ -7684,7 +7684,7 @@ entry( index = 1400, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (8.09e+08, 's^-1'), n = 0.19, @@ -7699,7 +7699,7 @@ entry( index = 1401, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.42e+09, 's^-1'), n = 0.19, @@ -7714,7 +7714,7 @@ entry( index = 1402, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.28e+09, 's^-1'), n = 0.19, @@ -7729,7 +7729,7 @@ entry( index = 1403, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (5.38e+09, 's^-1'), n = 0.19, @@ -7744,7 +7744,7 @@ entry( index = 1404, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_secDe_2H;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.39e+10, 's^-1'), n = 0.19, @@ -7759,7 +7759,7 @@ entry( index = 1405, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_secDe_2H;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.73e+11, 's^-1'), n = 0.19, @@ -7774,7 +7774,7 @@ entry( index = 1406, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_secDe_2H;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.35e+10, 's^-1'), n = 0.19, @@ -7789,7 +7789,7 @@ entry( index = 1407, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_secDe_2H;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.02e+11, 's^-1'), n = 0.19, @@ -7804,7 +7804,7 @@ entry( index = 1408, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_secDe_2H;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (5.72e+10, 's^-1'), n = 0.19, @@ -7819,7 +7819,7 @@ entry( index = 1409, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_secDe_2H;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.01e+11, 's^-1'), n = 0.19, @@ -7834,7 +7834,7 @@ entry( index = 1410, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_secDe_2H;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (9.06e+10, 's^-1'), n = 0.19, @@ -7849,7 +7849,7 @@ entry( index = 1411, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.81e+11, 's^-1'), n = 0.19, @@ -7864,7 +7864,7 @@ entry( index = 1412, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_secDe_HNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.49e+11, 's^-1'), n = 0.19, @@ -7879,7 +7879,7 @@ entry( index = 1413, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_secDe_HNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.08e+12, 's^-1'), n = 0.19, @@ -7894,7 +7894,7 @@ entry( index = 1414, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.72e+11, 's^-1'), n = 0.19, @@ -7909,7 +7909,7 @@ entry( index = 1415, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_secDe_HNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.26e+12, 's^-1'), n = 0.19, @@ -7924,7 +7924,7 @@ entry( index = 1416, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.58e+11, 's^-1'), n = 0.19, @@ -7939,7 +7939,7 @@ entry( index = 1417, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_secDe_HNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (6.3e+11, 's^-1'), n = 0.19, @@ -7954,7 +7954,7 @@ entry( index = 1418, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (5.67e+11, 's^-1'), n = 0.19, @@ -7969,7 +7969,7 @@ entry( index = 1419, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.38e+12, 's^-1'), n = 0.19, @@ -7984,7 +7984,7 @@ entry( index = 1420, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.27e+10, 's^-1'), n = 0.19, @@ -7999,7 +7999,7 @@ entry( index = 1421, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.36e+11, 's^-1'), n = 0.19, @@ -8014,7 +8014,7 @@ entry( index = 1422, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (5.94e+10, 's^-1'), n = 0.19, @@ -8029,7 +8029,7 @@ entry( index = 1423, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.76e+11, 's^-1'), n = 0.19, @@ -8044,7 +8044,7 @@ entry( index = 1424, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (7.82e+10, 's^-1'), n = 0.19, @@ -8059,7 +8059,7 @@ entry( index = 1425, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.38e+11, 's^-1'), n = 0.19, @@ -8074,7 +8074,7 @@ entry( index = 1426, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.24e+11, 's^-1'), n = 0.19, @@ -8089,7 +8089,7 @@ entry( index = 1427, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (5.2e+11, 's^-1'), n = 0.19, @@ -8104,7 +8104,7 @@ entry( index = 1428, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_secDe_HCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (8.83e+10, 's^-1'), n = 0.19, @@ -8119,7 +8119,7 @@ entry( index = 1429, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_secDe_HCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (6.4e+11, 's^-1'), n = 0.19, @@ -8134,7 +8134,7 @@ entry( index = 1430, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.61e+11, 's^-1'), n = 0.19, @@ -8149,7 +8149,7 @@ entry( index = 1431, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_secDe_HCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (7.47e+11, 's^-1'), n = 0.19, @@ -8164,7 +8164,7 @@ entry( index = 1432, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.12e+11, 's^-1'), n = 0.19, @@ -8179,7 +8179,7 @@ entry( index = 1433, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_secDe_HCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (3.72e+11, 's^-1'), n = 0.19, @@ -8194,7 +8194,7 @@ entry( index = 1434, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (3.35e+11, 's^-1'), n = 0.19, @@ -8209,7 +8209,7 @@ entry( index = 1435, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.41e+12, 's^-1'), n = 0.19, @@ -8224,7 +8224,7 @@ entry( index = 1436, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.17e+10, 's^-1'), n = 0.19, @@ -8239,7 +8239,7 @@ entry( index = 1437, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.3e+11, 's^-1'), n = 0.19, @@ -8254,7 +8254,7 @@ entry( index = 1438, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (5.77e+10, 's^-1'), n = 0.19, @@ -8269,7 +8269,7 @@ entry( index = 1439, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.68e+11, 's^-1'), n = 0.19, @@ -8284,7 +8284,7 @@ entry( index = 1440, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (7.6e+10, 's^-1'), n = 0.19, @@ -8299,7 +8299,7 @@ entry( index = 1441, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.34e+11, 's^-1'), n = 0.19, @@ -8314,7 +8314,7 @@ entry( index = 1442, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.2e+11, 's^-1'), n = 0.19, @@ -8329,7 +8329,7 @@ entry( index = 1443, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (5.05e+11, 's^-1'), n = 0.19, @@ -8344,7 +8344,7 @@ entry( index = 1444, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_secDe_HCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.31e+11, 's^-1'), n = 0.19, @@ -8359,7 +8359,7 @@ entry( index = 1445, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_secDe_HCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.67e+12, 's^-1'), n = 0.19, @@ -8374,7 +8374,7 @@ entry( index = 1446, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.19e+11, 's^-1'), n = 0.19, @@ -8389,7 +8389,7 @@ entry( index = 1447, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_secDe_HCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.95e+12, 's^-1'), n = 0.19, @@ -8404,7 +8404,7 @@ entry( index = 1448, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (5.52e+11, 's^-1'), n = 0.19, @@ -8419,7 +8419,7 @@ entry( index = 1449, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_secDe_HCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (9.71e+11, 's^-1'), n = 0.19, @@ -8434,7 +8434,7 @@ entry( index = 1450, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (8.74e+11, 's^-1'), n = 0.19, @@ -8449,7 +8449,7 @@ entry( index = 1451, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.67e+12, 's^-1'), n = 0.19, @@ -8464,7 +8464,7 @@ entry( index = 1452, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", + label = "R4_S;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.01e+10, 's^-1'), n = 0.19, @@ -8479,7 +8479,7 @@ entry( index = 1453, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", + label = "R4_S;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.46e+11, 's^-1'), n = 0.19, @@ -8494,7 +8494,7 @@ entry( index = 1454, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", + label = "R4_S;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.66e+10, 's^-1'), n = 0.19, @@ -8509,7 +8509,7 @@ entry( index = 1455, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", + label = "R4_S;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.71e+11, 's^-1'), n = 0.19, @@ -8524,7 +8524,7 @@ entry( index = 1456, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", + label = "R4_S;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (4.83e+10, 's^-1'), n = 0.19, @@ -8539,7 +8539,7 @@ entry( index = 1457, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", + label = "R4_S;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (8.49e+10, 's^-1'), n = 0.19, @@ -8554,7 +8554,7 @@ entry( index = 1458, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", + label = "R4_S;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (7.64e+10, 's^-1'), n = 0.19, @@ -8569,7 +8569,7 @@ entry( index = 1459, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", + label = "R4_S;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.21e+11, 's^-1'), n = 0.19, @@ -8584,7 +8584,7 @@ entry( index = 1460, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_secDe_2H;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (6.35e+09, 's^-1'), n = 0.19, @@ -8599,7 +8599,7 @@ entry( index = 1461, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_secDe_2H;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (4.6e+10, 's^-1'), n = 0.19, @@ -8614,7 +8614,7 @@ entry( index = 1462, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_secDe_2H;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.15e+10, 's^-1'), n = 0.19, @@ -8629,7 +8629,7 @@ entry( index = 1463, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_secDe_2H;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (5.37e+10, 's^-1'), n = 0.19, @@ -8644,7 +8644,7 @@ entry( index = 1464, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_secDe_2H;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.52e+10, 's^-1'), n = 0.19, @@ -8659,7 +8659,7 @@ entry( index = 1465, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_secDe_2H;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.67e+10, 's^-1'), n = 0.19, @@ -8674,7 +8674,7 @@ entry( index = 1466, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_secDe_2H;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.41e+10, 's^-1'), n = 0.19, @@ -8689,7 +8689,7 @@ entry( index = 1467, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.01e+11, 's^-1'), n = 0.19, @@ -8704,7 +8704,7 @@ entry( index = 1468, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_secDe_HNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.97e+10, 's^-1'), n = 0.19, @@ -8719,7 +8719,7 @@ entry( index = 1469, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_secDe_HNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.88e+11, 's^-1'), n = 0.19, @@ -8734,7 +8734,7 @@ entry( index = 1470, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (7.22e+10, 's^-1'), n = 0.19, @@ -8749,7 +8749,7 @@ entry( index = 1471, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_secDe_HNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (3.36e+11, 's^-1'), n = 0.19, @@ -8764,7 +8764,7 @@ entry( index = 1472, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (9.51e+10, 's^-1'), n = 0.19, @@ -8779,7 +8779,7 @@ entry( index = 1473, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_secDe_HNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.67e+11, 's^-1'), n = 0.19, @@ -8794,7 +8794,7 @@ entry( index = 1474, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.51e+11, 's^-1'), n = 0.19, @@ -8809,7 +8809,7 @@ entry( index = 1475, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (6.32e+11, 's^-1'), n = 0.19, @@ -8824,7 +8824,7 @@ entry( index = 1476, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (8.67e+09, 's^-1'), n = 0.19, @@ -8839,7 +8839,7 @@ entry( index = 1477, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (6.28e+10, 's^-1'), n = 0.19, @@ -8854,7 +8854,7 @@ entry( index = 1478, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.58e+10, 's^-1'), n = 0.19, @@ -8869,7 +8869,7 @@ entry( index = 1479, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (7.34e+10, 's^-1'), n = 0.19, @@ -8884,7 +8884,7 @@ entry( index = 1480, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.08e+10, 's^-1'), n = 0.19, @@ -8899,7 +8899,7 @@ entry( index = 1481, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (3.66e+10, 's^-1'), n = 0.19, @@ -8914,7 +8914,7 @@ entry( index = 1482, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (3.29e+10, 's^-1'), n = 0.19, @@ -8929,7 +8929,7 @@ entry( index = 1483, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.38e+11, 's^-1'), n = 0.19, @@ -8944,7 +8944,7 @@ entry( index = 1484, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_secDe_HCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.35e+10, 's^-1'), n = 0.19, @@ -8959,7 +8959,7 @@ entry( index = 1485, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_secDe_HCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.7e+11, 's^-1'), n = 0.19, @@ -8974,7 +8974,7 @@ entry( index = 1486, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.27e+10, 's^-1'), n = 0.19, @@ -8989,7 +8989,7 @@ entry( index = 1487, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_secDe_HCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.99e+11, 's^-1'), n = 0.19, @@ -9004,7 +9004,7 @@ entry( index = 1488, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (5.62e+10, 's^-1'), n = 0.19, @@ -9019,7 +9019,7 @@ entry( index = 1489, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_secDe_HCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (9.89e+10, 's^-1'), n = 0.19, @@ -9034,7 +9034,7 @@ entry( index = 1490, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (8.9e+10, 's^-1'), n = 0.19, @@ -9049,7 +9049,7 @@ entry( index = 1491, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.74e+11, 's^-1'), n = 0.19, @@ -9064,7 +9064,7 @@ entry( index = 1492, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (8.42e+09, 's^-1'), n = 0.19, @@ -9079,7 +9079,7 @@ entry( index = 1493, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (6.1e+10, 's^-1'), n = 0.19, @@ -9094,7 +9094,7 @@ entry( index = 1494, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.53e+10, 's^-1'), n = 0.19, @@ -9109,7 +9109,7 @@ entry( index = 1495, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (7.13e+10, 's^-1'), n = 0.19, @@ -9124,7 +9124,7 @@ entry( index = 1496, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.02e+10, 's^-1'), n = 0.19, @@ -9139,7 +9139,7 @@ entry( index = 1497, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (3.55e+10, 's^-1'), n = 0.19, @@ -9154,7 +9154,7 @@ entry( index = 1498, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (3.19e+10, 's^-1'), n = 0.19, @@ -9169,7 +9169,7 @@ entry( index = 1499, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.34e+11, 's^-1'), n = 0.19, @@ -9184,7 +9184,7 @@ entry( index = 1500, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_secDe_HCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (6.12e+10, 's^-1'), n = 0.19, @@ -9199,7 +9199,7 @@ entry( index = 1501, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_secDe_HCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (4.44e+11, 's^-1'), n = 0.19, @@ -9214,7 +9214,7 @@ entry( index = 1502, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.11e+11, 's^-1'), n = 0.19, @@ -9229,7 +9229,7 @@ entry( index = 1503, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_secDe_HCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (5.18e+11, 's^-1'), n = 0.19, @@ -9244,7 +9244,7 @@ entry( index = 1504, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.47e+11, 's^-1'), n = 0.19, @@ -9259,7 +9259,7 @@ entry( index = 1505, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_secDe_HCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.58e+11, 's^-1'), n = 0.19, @@ -9274,7 +9274,7 @@ entry( index = 1506, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.32e+11, 's^-1'), n = 0.19, @@ -9289,7 +9289,7 @@ entry( index = 1507, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (9.76e+11, 's^-1'), n = 0.19, @@ -9304,7 +9304,7 @@ entry( index = 1508, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (5.35e+09, 's^-1'), n = 0.19, @@ -9319,7 +9319,7 @@ entry( index = 1509, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (3.88e+10, 's^-1'), n = 0.19, @@ -9334,7 +9334,7 @@ entry( index = 1510, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (9.74e+09, 's^-1'), n = 0.19, @@ -9349,7 +9349,7 @@ entry( index = 1511, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (4.53e+10, 's^-1'), n = 0.19, @@ -9364,7 +9364,7 @@ entry( index = 1512, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.28e+10, 's^-1'), n = 0.19, @@ -9379,7 +9379,7 @@ entry( index = 1513, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.26e+10, 's^-1'), n = 0.19, @@ -9394,7 +9394,7 @@ entry( index = 1514, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.03e+10, 's^-1'), n = 0.19, @@ -9409,7 +9409,7 @@ entry( index = 1515, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (8.53e+10, 's^-1'), n = 0.19, @@ -9424,7 +9424,7 @@ entry( index = 1516, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_secDe_2H;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.71e+10, 's^-1'), n = 0.19, @@ -9439,7 +9439,7 @@ entry( index = 1517, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_secDe_2H;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.24e+11, 's^-1'), n = 0.19, @@ -9454,7 +9454,7 @@ entry( index = 1518, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_secDe_2H;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.11e+10, 's^-1'), n = 0.19, @@ -9469,7 +9469,7 @@ entry( index = 1519, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_secDe_2H;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.45e+11, 's^-1'), n = 0.19, @@ -9484,7 +9484,7 @@ entry( index = 1520, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_secDe_2H;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (4.1e+10, 's^-1'), n = 0.19, @@ -9499,7 +9499,7 @@ entry( index = 1521, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_secDe_2H;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (7.21e+10, 's^-1'), n = 0.19, @@ -9514,7 +9514,7 @@ entry( index = 1522, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_secDe_2H;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (6.49e+10, 's^-1'), n = 0.19, @@ -9529,7 +9529,7 @@ entry( index = 1523, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.72e+11, 's^-1'), n = 0.19, @@ -9544,7 +9544,7 @@ entry( index = 1524, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_secDe_HNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.07e+11, 's^-1'), n = 0.19, @@ -9559,7 +9559,7 @@ entry( index = 1525, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_secDe_HNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (7.75e+11, 's^-1'), n = 0.19, @@ -9574,7 +9574,7 @@ entry( index = 1526, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.95e+11, 's^-1'), n = 0.19, @@ -9589,7 +9589,7 @@ entry( index = 1527, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_secDe_HNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (9.05e+11, 's^-1'), n = 0.19, @@ -9604,7 +9604,7 @@ entry( index = 1528, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.56e+11, 's^-1'), n = 0.19, @@ -9619,7 +9619,7 @@ entry( index = 1529, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_secDe_HNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (4.51e+11, 's^-1'), n = 0.19, @@ -9634,7 +9634,7 @@ entry( index = 1530, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (4.06e+11, 's^-1'), n = 0.19, @@ -9649,7 +9649,7 @@ entry( index = 1531, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.7e+12, 's^-1'), n = 0.19, @@ -9664,7 +9664,7 @@ entry( index = 1532, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.34e+10, 's^-1'), n = 0.19, @@ -9679,7 +9679,7 @@ entry( index = 1533, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.69e+11, 's^-1'), n = 0.19, @@ -9694,7 +9694,7 @@ entry( index = 1534, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.25e+10, 's^-1'), n = 0.19, @@ -9709,7 +9709,7 @@ entry( index = 1535, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.98e+11, 's^-1'), n = 0.19, @@ -9724,7 +9724,7 @@ entry( index = 1536, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (5.6e+10, 's^-1'), n = 0.19, @@ -9739,7 +9739,7 @@ entry( index = 1537, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (9.85e+10, 's^-1'), n = 0.19, @@ -9754,7 +9754,7 @@ entry( index = 1538, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (8.87e+10, 's^-1'), n = 0.19, @@ -9769,7 +9769,7 @@ entry( index = 1539, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.72e+11, 's^-1'), n = 0.19, @@ -9784,7 +9784,7 @@ entry( index = 1540, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_secDe_HCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (6.32e+10, 's^-1'), n = 0.19, @@ -9799,7 +9799,7 @@ entry( index = 1541, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_secDe_HCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (4.58e+11, 's^-1'), n = 0.19, @@ -9814,7 +9814,7 @@ entry( index = 1542, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.15e+11, 's^-1'), n = 0.19, @@ -9829,7 +9829,7 @@ entry( index = 1543, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_secDe_HCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (5.35e+11, 's^-1'), n = 0.19, @@ -9844,7 +9844,7 @@ entry( index = 1544, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.51e+11, 's^-1'), n = 0.19, @@ -9859,7 +9859,7 @@ entry( index = 1545, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_secDe_HCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.66e+11, 's^-1'), n = 0.19, @@ -9874,7 +9874,7 @@ entry( index = 1546, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.4e+11, 's^-1'), n = 0.19, @@ -9889,7 +9889,7 @@ entry( index = 1547, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.01e+12, 's^-1'), n = 0.19, @@ -9904,7 +9904,7 @@ entry( index = 1548, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.27e+10, 's^-1'), n = 0.19, @@ -9919,7 +9919,7 @@ entry( index = 1549, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.64e+11, 's^-1'), n = 0.19, @@ -9934,7 +9934,7 @@ entry( index = 1550, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.13e+10, 's^-1'), n = 0.19, @@ -9949,7 +9949,7 @@ entry( index = 1551, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.92e+11, 's^-1'), n = 0.19, @@ -9964,7 +9964,7 @@ entry( index = 1552, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (5.44e+10, 's^-1'), n = 0.19, @@ -9979,7 +9979,7 @@ entry( index = 1553, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (9.57e+10, 's^-1'), n = 0.19, @@ -9994,7 +9994,7 @@ entry( index = 1554, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (8.61e+10, 's^-1'), n = 0.19, @@ -10009,7 +10009,7 @@ entry( index = 1555, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.62e+11, 's^-1'), n = 0.19, @@ -10024,7 +10024,7 @@ entry( index = 1556, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_secDe_HCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.65e+11, 's^-1'), n = 0.19, @@ -10039,7 +10039,7 @@ entry( index = 1557, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_secDe_HCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.2e+12, 's^-1'), n = 0.19, @@ -10054,7 +10054,7 @@ entry( index = 1558, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3e+11, 's^-1'), n = 0.19, @@ -10069,7 +10069,7 @@ entry( index = 1559, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_secDe_HCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.4e+12, 's^-1'), n = 0.19, @@ -10084,7 +10084,7 @@ entry( index = 1560, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.95e+11, 's^-1'), n = 0.19, @@ -10099,7 +10099,7 @@ entry( index = 1561, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_secDe_HCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (6.95e+11, 's^-1'), n = 0.19, @@ -10114,7 +10114,7 @@ entry( index = 1562, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (6.26e+11, 's^-1'), n = 0.19, @@ -10129,7 +10129,7 @@ entry( index = 1563, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.63e+12, 's^-1'), n = 0.19, @@ -10144,7 +10144,7 @@ entry( index = 1564, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.44e+10, 's^-1'), n = 0.19, @@ -10159,7 +10159,7 @@ entry( index = 1565, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.04e+11, 's^-1'), n = 0.19, @@ -10174,7 +10174,7 @@ entry( index = 1566, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.62e+10, 's^-1'), n = 0.19, @@ -10189,7 +10189,7 @@ entry( index = 1567, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.22e+11, 's^-1'), n = 0.19, @@ -10204,7 +10204,7 @@ entry( index = 1568, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.46e+10, 's^-1'), n = 0.19, @@ -10219,7 +10219,7 @@ entry( index = 1569, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (6.08e+10, 's^-1'), n = 0.19, @@ -10234,7 +10234,7 @@ entry( index = 1570, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (5.47e+10, 's^-1'), n = 0.19, @@ -10249,7 +10249,7 @@ entry( index = 1571, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.3e+11, 's^-1'), n = 0.19, diff --git a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py index 64cc48809b..abd6f77047 100644 --- a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py @@ -18,6 +18,8 @@ ['GAIN_RADICAL', '*3', '1'], ]) +boundaryAtoms = ["*1", "*2"] + entry( index = 1, label = "R1_rad_R2_R3", @@ -72,38 +74,12 @@ kinetics = None, ) -entry( - index = 7, - label = "R4_S_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [C,O] u0 {2,S} {4,S} -4 *3 C u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 8, - label = "R4_S_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [C,O] u0 {2,S} {4,S} -4 *3 O u0 {3,S} -""", - kinetics = None, -) - entry( index = 9, label = "R4_D", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *2 [C,O] u0 {2,S} {4,S} 4 *3 [C,O] u0 {3,S} @@ -111,38 +87,12 @@ kinetics = None, ) -entry( - index = 11, - label = "R4_D_Cs", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 [C,O] u0 {2,S} {4,S} -4 *3 C u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 12, - label = "R4_D_O", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 [C,O] u0 {2,S} {4,S} -4 *3 O u0 {3,S} -""", - kinetics = None, -) - entry( index = 13, label = "R4_T", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *2 [C,O] u0 {2,S} {4,S} 4 *3 [C,O] u0 {3,S} @@ -150,38 +100,12 @@ kinetics = None, ) -entry( - index = 15, - label = "R4_T_Cs", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 [C,O] u0 {2,S} {4,S} -4 *3 C u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 16, - label = "R4_T_O", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 [C,O] u0 {2,S} {4,S} -4 *3 O u0 {3,S} -""", - kinetics = None, -) - entry( index = 17, label = "R4_B", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *2 [C,O] u0 {2,S} {4,S} 4 *3 [C,O] u0 {3,S} @@ -189,32 +113,6 @@ kinetics = None, ) -entry( - index = 19, - label = "R4_B_Cs", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *2 [C,O] u0 {2,S} {4,S} -4 *3 C u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 20, - label = "R4_B_O", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *2 [C,O] u0 {2,S} {4,S} -4 *3 O u0 {3,S} -""", - kinetics = None, -) - entry( index = 21, label = "R5", @@ -243,34 +141,6 @@ kinetics = None, ) -entry( - index = 24, - label = "R5_SS_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 C u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 25, - label = "R5_SS_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 O u0 {4,S} -""", - kinetics = None, -) - entry( index = 26, label = "R5_SD", @@ -285,40 +155,12 @@ kinetics = None, ) -entry( - index = 28, - label = "R5_SD_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 C u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 29, - label = "R5_SD_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 O u0 {4,S} -""", - kinetics = None, -) - entry( index = 30, label = "R5_DS", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 [C,O] u0 {3,S} {5,S} @@ -327,34 +169,6 @@ kinetics = None, ) -entry( - index = 32, - label = "R5_DS_Cs", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 C u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 33, - label = "R5_DS_O", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 O u0 {4,S} -""", - kinetics = None, -) - entry( index = 34, label = "R5_ST", @@ -369,40 +183,12 @@ kinetics = None, ) -entry( - index = 36, - label = "R5_ST_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 C u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 37, - label = "R5_ST_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 O u0 {4,S} -""", - kinetics = None, -) - entry( index = 38, label = "R5_TS", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 [C,O] u0 {3,S} {5,S} @@ -411,34 +197,6 @@ kinetics = None, ) -entry( - index = 40, - label = "R5_TS_Cs", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 C u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 41, - label = "R5_TS_O", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 O u0 {4,S} -""", - kinetics = None, -) - entry( index = 42, label = "R5_SB", @@ -453,40 +211,12 @@ kinetics = None, ) -entry( - index = 44, - label = "R5_SB_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *5 Cb u0 {2,B} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 C u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 45, - label = "R5_SB_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *5 Cb u0 {2,B} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 O u0 {4,S} -""", - kinetics = None, -) - entry( index = 46, label = "R5_BS", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 [C,O] u0 {3,S} {5,S} @@ -495,34 +225,6 @@ kinetics = None, ) -entry( - index = 48, - label = "R5_BS_Cs", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 C u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 49, - label = "R5_BS_O", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 O u0 {4,S} -""", - kinetics = None, -) - entry( index = 50, label = "R6", @@ -584,42 +286,57 @@ ) entry( - index = 55, - label = "R6_SSS_Cs", + index = 57, + label = "R6_SSM", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [C,O] u0 {4,S} {6,S} +6 *3 [C,O] u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 61, + label = "R6_DSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} 5 *2 [C,O] u0 {4,S} {6,S} -6 *3 C u0 {5,S} +6 *3 [C,O] u0 {5,S} """, kinetics = None, ) entry( - index = 56, - label = "R6_SSS_O", + index = 62, + label = "R6_DSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 [C,O] u0 {4,S} {6,S} -6 *3 O u0 {5,S} +6 *3 [C,O] u0 {5,S} """, kinetics = None, ) entry( - index = 57, - label = "R6_SSM", + index = 66, + label = "R6_DSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 [C,O] u0 {4,S} {6,S} @@ -629,42 +346,12 @@ ) entry( - index = 59, - label = "R6_SSM_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 C u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 60, - label = "R6_SSM_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 O u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 61, - label = "R6_DSR", + index = 70, + label = "R6_TSR", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} 5 *2 [C,O] u0 {4,S} {6,S} @@ -674,12 +361,12 @@ ) entry( - index = 62, - label = "R6_DSS", + index = 71, + label = "R6_TSS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 [C,O] u0 {4,S} {6,S} @@ -689,89 +376,89 @@ ) entry( - index = 64, - label = "R6_DSS_Cs", + index = 75, + label = "R6_TSM", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 C u0 {5,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [C,O] u0 {4,S} {6,S} +6 *3 [C,O] u0 {5,S} """, kinetics = None, ) entry( - index = 65, - label = "R6_DSS_O", + index = 79, + label = "R6_BSR", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} 5 *2 [C,O] u0 {4,S} {6,S} -6 *3 O u0 {5,S} +6 *3 [C,O] u0 {5,S} """, kinetics = None, ) entry( - index = 66, - label = "R6_DSM", + index = 80, + label = "R6_BSS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [C,O] u0 {4,S} {6,S} +6 *3 [C,O] u0 {5,S} """, kinetics = None, ) entry( - index = 68, - label = "R6_DSM_Cs", + index = 84, + label = "R6_BSM", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 [C,O] u0 {4,S} {6,S} -6 *3 C u0 {5,S} +6 *3 [C,O] u0 {5,S} """, kinetics = None, ) entry( - index = 69, - label = "R6_DSM_O", + index = 88, + label = "R6_SMS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} 5 *2 [C,O] u0 {4,S} {6,S} -6 *3 O u0 {5,S} +6 *3 [C,O] u0 {5,S} """, kinetics = None, ) entry( - index = 70, - label = "R6_TSR", + index = 92, + label = "R6_SBB", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +1 *1 R!H u1 {2,S} +2 *4 Cb u0 {1,S} {3,B} +3 *6 Cbf u0 {2,B} {4,B} +4 *5 Cb u0 {3,B} {5,S} 5 *2 [C,O] u0 {4,S} {6,S} 6 *3 [C,O] u0 {5,S} """, @@ -779,13 +466,13 @@ ) entry( - index = 71, - label = "R6_TSS", + index = 96, + label = "R6_BBS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} +1 *1 R!H u1 {2,B} +2 *4 Cbf u0 {1,B} {3,B} +3 *6 Cb u0 {2,B} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 [C,O] u0 {4,S} {6,S} 6 *3 [C,O] u0 {5,S} @@ -794,694 +481,187 @@ ) entry( - index = 73, - label = "R6_TSS_Cs", + index = 100, + label = "R7", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 C u0 {5,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H ux {4,[S,D,T,B]} {6,S} +6 *2 [C,O] u0 {5,S} {7,S} +7 *3 [C,O] u0 {6,S} """, kinetics = None, ) entry( - index = 74, - label = "R6_TSS_O", + index = 101, + label = "R7_RSSR", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 O u0 {5,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O] u0 {5,S} {7,S} +7 *3 [C,O] u0 {6,S} """, kinetics = None, ) entry( - index = 75, - label = "R6_TSM", + index = 102, + label = "R7_SSSR", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 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,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O] u0 {5,S} {7,S} +7 *3 [C,O] u0 {6,S} """, kinetics = None, ) entry( - index = 77, - label = "R6_TSM_Cs", + index = 103, + label = "R7_SSSS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 C u0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 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 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O] u0 {5,S} {7,S} +7 *3 [C,O] u0 {6,S} """, kinetics = None, ) entry( - index = 78, - label = "R6_TSM_O", + index = 107, + label = "R7_SSSM", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 O u0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [C,O] u0 {5,S} {7,S} +7 *3 [C,O] u0 {6,S} """, kinetics = None, ) entry( - index = 79, - label = "R6_BSR", + index = 111, + label = "R7_DSSR", group = """ -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O] u0 {5,S} {7,S} +7 *3 [C,O] u0 {6,S} """, kinetics = None, ) entry( - index = 80, - label = "R6_BSS", + index = 112, + label = "R7_DSSS", group = """ -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O] u0 {5,S} {7,S} +7 *3 [C,O] u0 {6,S} """, kinetics = None, ) entry( - index = 82, - label = "R6_BSS_Cs", + index = 116, + label = "R7_DSSM", group = """ -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 C u0 {5,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [C,O] u0 {5,S} {7,S} +7 *3 [C,O] u0 {6,S} """, kinetics = None, ) entry( - index = 83, - label = "R6_BSS_O", + index = 120, + label = "R7_TSSR", group = """ -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 O u0 {5,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O] u0 {5,S} {7,S} +7 *3 [C,O] u0 {6,S} """, kinetics = None, ) entry( - index = 84, - label = "R6_BSM", + index = 121, + label = "R7_TSSS", group = """ -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O] u0 {5,S} {7,S} +7 *3 [C,O] u0 {6,S} """, kinetics = None, ) entry( - index = 86, - label = "R6_BSM_Cs", + index = 125, + label = "R7_TSSM", group = """ -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 C u0 {5,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [C,O] u0 {5,S} {7,S} +7 *3 [C,O] u0 {6,S} """, kinetics = None, ) entry( - index = 87, - label = "R6_BSM_O", + index = 129, + label = "R7_BSSR", group = """ -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 O u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 88, - label = "R6_SMS", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 90, - label = "R6_SMS_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 C u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 91, - label = "R6_SMS_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 O u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 92, - label = "R6_SBB", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *5 Cb u0 {3,B} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 94, - label = "R6_SBB_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *5 Cb u0 {3,B} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 C u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 95, - label = "R6_SBB_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *5 Cb u0 {3,B} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 O u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 96, - label = "R6_BBS", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 98, - label = "R6_BBS_Cs", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 C u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 99, - label = "R6_BBS_O", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 O u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 100, - label = "R7", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H ux {4,[S,D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 101, - label = "R7_RSSR", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 102, - label = "R7_SSSR", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 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,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 103, - label = "R7_SSSS", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 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 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 105, - label = "R7_SSSS_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 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 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 106, - label = "R7_SSSS_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 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 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 107, - label = "R7_SSSM", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 109, - label = "R7_SSSM_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 110, - label = "R7_SSSM_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 111, - label = "R7_DSSR", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 112, - label = "R7_DSSS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 114, - label = "R7_DSSS_Cs", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 115, - label = "R7_DSSS_O", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 116, - label = "R7_DSSM", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 118, - label = "R7_DSSM_Cs", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 119, - label = "R7_DSSM_O", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 120, - label = "R7_TSSR", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 121, - label = "R7_TSSS", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 123, - label = "R7_TSSS_Cs", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 124, - label = "R7_TSSS_O", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 125, - label = "R7_TSSM", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 127, - label = "R7_TSSM_Cs", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 128, - label = "R7_TSSM_O", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 129, - label = "R7_BSSR", - group = -""" -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *7 R!H u0 {3,S} {5,[S,D,T,B]} @@ -1497,7 +677,7 @@ label = "R7_BSSS", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *7 R!H u0 {3,S} {5,S} @@ -1508,208 +688,16 @@ kinetics = None, ) -entry( - index = 132, - label = "R7_BSSS_Cs", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 133, - label = "R7_BSSS_O", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - entry( index = 134, label = "R7_BSSM", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 136, - label = "R7_BSSM_Cs", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 137, - label = "R7_BSSM_O", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 138, - label = "R7_RSMS", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 139, - label = "R7_SSMS", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 141, - label = "R7_SSMS_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 142, - label = "R7_SSMS_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 143, - label = "R7_DSMS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 145, - label = "R7_DSMS_Cs", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 146, - label = "R7_DSMS_O", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 147, - label = "R7_TSMS", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} + group = +""" +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 [C,O] u0 {5,S} {7,S} 7 *3 [C,O] u0 {6,S} """, @@ -1717,44 +705,44 @@ ) entry( - index = 149, - label = "R7_TSMS_Cs", + index = 138, + label = "R7_RSMS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} +7 *3 [C,O] u0 {6,S} """, kinetics = None, ) entry( - index = 150, - label = "R7_TSMS_O", + index = 139, + label = "R7_SSMS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} +7 *3 [C,O] u0 {6,S} """, kinetics = None, ) entry( - index = 151, - label = "R7_BSMS", + index = 143, + label = "R7_DSMS", group = """ -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} @@ -1765,33 +753,33 @@ ) entry( - index = 153, - label = "R7_BSMS_Cs", + index = 147, + label = "R7_TSMS", group = """ -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} +7 *3 [C,O] u0 {6,S} """, kinetics = None, ) entry( - index = 154, - label = "R7_BSMS_O", + index = 151, + label = "R7_BSMS", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} +7 *3 [C,O] u0 {6,S} """, kinetics = None, ) @@ -1828,38 +816,6 @@ kinetics = None, ) -entry( - index = 158, - label = "R7_SMSS_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 159, - label = "R7_SMSS_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - entry( index = 160, label = "R7_SMSM", @@ -1876,44 +832,12 @@ kinetics = None, ) -entry( - index = 162, - label = "R7_SMSM_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 163, - label = "R7_SMSM_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - entry( index = 164, label = "R7_BBSR", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *7 R!H u0 {3,S} {5,[S,D,T,B]} @@ -1929,7 +853,7 @@ label = "R7_BBSS", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *7 R!H u0 {3,S} {5,S} @@ -1940,44 +864,12 @@ kinetics = None, ) -entry( - index = 167, - label = "R7_BBSS_Cs", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 168, - label = "R7_BBSS_O", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - entry( index = 169, label = "R7_BBSM", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} @@ -1988,38 +880,6 @@ kinetics = None, ) -entry( - index = 171, - label = "R7_BBSM_Cs", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 172, - label = "R7_BBSM_O", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - entry( index = 173, label = "R7_RSBB", @@ -2052,44 +912,12 @@ kinetics = None, ) -entry( - index = 176, - label = "R7_SSBB_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 177, - label = "R7_SSBB_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - entry( index = 178, label = "R7_DSBB", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *7 Cbf u0 {3,B} {5,B} @@ -2100,44 +928,12 @@ kinetics = None, ) -entry( - index = 180, - label = "R7_DSBB_Cs", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 181, - label = "R7_DSBB_O", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - entry( index = 182, label = "R7_TSBB", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *7 Cbf u0 {3,B} {5,B} @@ -2148,44 +944,12 @@ kinetics = None, ) -entry( - index = 184, - label = "R7_TSBB_Cs", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 185, - label = "R7_TSBB_O", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - entry( index = 186, label = "R7_BSBB", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *7 Cbf u0 {3,B} {5,B} @@ -2196,38 +960,6 @@ kinetics = None, ) -entry( - index = 188, - label = "R7_BSBB_Cs", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 189, - label = "R7_BSBB_O", - group = -""" -1 *1 Cb u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - entry( index = 190, label = "R7_SBBS", @@ -2244,38 +976,6 @@ kinetics = None, ) -entry( - index = 192, - label = "R7_SBBS_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *7 Cb u0 {3,B} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 C u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 193, - label = "R7_SBBS_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *7 Cb u0 {3,B} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 O u0 {6,S} -""", - kinetics = None, -) - entry( index = 194, label = "doublebond_intra", @@ -2952,151 +1652,65 @@ L1: R1_rad_R2_R3 L2: R4 L3: R4_S - L4: R4_S_Cs - L4: R4_S_O L3: R4_D - L4: R4_D_Cs - L4: R4_D_O L3: R4_T - L4: R4_T_Cs - L4: R4_T_O L3: R4_B - L4: R4_B_Cs - L4: R4_B_O L2: R5 L3: R5_SS - L4: R5_SS_Cs - L4: R5_SS_O L3: R5_SD - L4: R5_SD_Cs - L4: R5_SD_O L3: R5_DS - L4: R5_DS_Cs - L4: R5_DS_O L3: R5_ST - L4: R5_ST_Cs - L4: R5_ST_O L3: R5_TS - L4: R5_TS_Cs - L4: R5_TS_O L3: R5_SB - L4: R5_SB_Cs - L4: R5_SB_O L3: R5_BS - L4: R5_BS_Cs - L4: R5_BS_O L2: R6 L3: R6_RSR L4: R6_SSR L5: R6_SSS - L6: R6_SSS_Cs - L6: R6_SSS_O L5: R6_SSM - L6: R6_SSM_Cs - L6: R6_SSM_O L4: R6_DSR L5: R6_DSS - L6: R6_DSS_Cs - L6: R6_DSS_O L5: R6_DSM - L6: R6_DSM_Cs - L6: R6_DSM_O L4: R6_TSR L5: R6_TSS - L6: R6_TSS_Cs - L6: R6_TSS_O L5: R6_TSM - L6: R6_TSM_Cs - L6: R6_TSM_O L4: R6_BSR L5: R6_BSS - L6: R6_BSS_Cs - L6: R6_BSS_O L5: R6_BSM - L6: R6_BSM_Cs - L6: R6_BSM_O L3: R6_SMS - L4: R6_SMS_Cs - L4: R6_SMS_O L3: R6_SBB - L4: R6_SBB_Cs - L4: R6_SBB_O L3: R6_BBS - L4: R6_BBS_Cs - L4: R6_BBS_O L2: R7 L3: R7_RSSR L4: R7_SSSR L5: R7_SSSS - L6: R7_SSSS_Cs - L6: R7_SSSS_O L5: R7_SSSM - L6: R7_SSSM_Cs - L6: R7_SSSM_O L4: R7_DSSR L5: R7_DSSS - L6: R7_DSSS_Cs - L6: R7_DSSS_O L5: R7_DSSM - L6: R7_DSSM_Cs - L6: R7_DSSM_O L4: R7_TSSR L5: R7_TSSS - L6: R7_TSSS_Cs - L6: R7_TSSS_O L5: R7_TSSM - L6: R7_TSSM_Cs - L6: R7_TSSM_O L4: R7_BSSR L5: R7_BSSS - L6: R7_BSSS_Cs - L6: R7_BSSS_O L5: R7_BSSM - L6: R7_BSSM_Cs - L6: R7_BSSM_O L3: R7_RSMS L4: R7_SSMS - L5: R7_SSMS_Cs - L5: R7_SSMS_O L4: R7_DSMS - L5: R7_DSMS_Cs - L5: R7_DSMS_O L4: R7_TSMS - L5: R7_TSMS_Cs - L5: R7_TSMS_O L4: R7_BSMS - L5: R7_BSMS_Cs - L5: R7_BSMS_O L3: R7_SMSR L4: R7_SMSS - L5: R7_SMSS_Cs - L5: R7_SMSS_O L4: R7_SMSM - L5: R7_SMSM_Cs - L5: R7_SMSM_O L3: R7_BBSR L4: R7_BBSS - L5: R7_BBSS_Cs - L5: R7_BBSS_O L4: R7_BBSM - L5: R7_BBSM_Cs - L5: R7_BBSM_O L3: R7_RSBB L4: R7_SSBB - L5: R7_SSBB_Cs - L5: R7_SSBB_O L4: R7_DSBB - L5: R7_DSBB_Cs - L5: R7_DSBB_O L4: R7_TSBB - L5: R7_TSBB_Cs - L5: R7_TSBB_O L4: R7_BSBB - L5: R7_BSBB_Cs - L5: R7_BSBB_O L3: R7_SBBS - L4: R7_SBBS_Cs - L4: R7_SBBS_O L1: multiplebond_intra L2: doublebond_intra L3: doublebond_intra_2H diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py index 793439226c..c481419cb1 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py @@ -18,6 +18,8 @@ ['GAIN_RADICAL', '*3', '1'], ]) +boundaryAtoms = ["*1", "*2"] + entry( index = 1, label = "Rn", @@ -59,106 +61,17 @@ kinetics = None, ) -entry( - index = 5, - label = "R4_S", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [Cd,Ct,CO] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,Od,Sd,Cdd] u0 {3,[D,T]} -""", - kinetics = None, -) - -entry( - index = 6, - label = "R4_S_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 7, - label = "R4_S_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 {3,T} -""", - kinetics = None, -) -entry( - index = 8, - label = "R4_S_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 CO u0 {2,S} {4,D} -4 *3 Od u0 {3,D} -""", - kinetics = None, -) entry( index = 9, label = "R4_D", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} -3 *2 [Cd,Ct,CO] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,Od,Sd,Cdd] u0 {3,[D,T]} -""", - kinetics = None, -) - -entry( - index = 10, - label = "R4_D_D", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 11, - label = "R4_D_T", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 {3,T} -""", - kinetics = None, -) - -entry( - index = 12, - label = "R4_D_CO", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 CO u0 {2,S} {4,D} -4 *3 Od u0 {3,D} +3 *2 [Cd,Ct,CO,N] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {3,[D,T]} """, kinetics = None, ) @@ -168,49 +81,10 @@ label = "R4_T", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} -3 *2 [Cd,Ct,CO] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,Od,Sd,Cdd] u0 {3,[D,T]} -""", - kinetics = None, -) - -entry( - index = 14, - label = "R4_T_D", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 15, - label = "R4_T_T", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 {3,T} -""", - kinetics = None, -) - -entry( - index = 16, - label = "R4_T_CO", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 CO u0 {2,S} {4,D} -4 *3 Od u0 {3,D} +3 *2 [Cd,Ct,CO,N] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {3,[D,T]} """, kinetics = None, ) @@ -243,48 +117,6 @@ kinetics = None, ) -entry( - index = 23, - label = "R5_SS_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 {4,D} -""", - kinetics = None, -) - -entry( - index = 24, - label = "R5_SS_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 {4,T} -""", - kinetics = None, -) - -entry( - index = 25, - label = "R5_SS_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 Od u0 {4,D} -""", - kinetics = None, -) - entry( index = 22, label = "R5_SM", @@ -313,54 +145,12 @@ kinetics = None, ) -entry( - index = 27, - label = "R5_SD_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 {4,D} -""", - kinetics = None, -) - -entry( - index = 28, - label = "R5_SD_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 {4,T} -""", - kinetics = None, -) - -entry( - index = 29, - label = "R5_SD_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 Od u0 {4,D} -""", - kinetics = None, -) - entry( index = 30, label = "R5_DS", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} @@ -369,48 +159,6 @@ kinetics = None, ) -entry( - index = 31, - label = "R5_DS_D", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 {4,D} -""", - kinetics = None, -) - -entry( - index = 32, - label = "R5_DS_T", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 {4,T} -""", - kinetics = None, -) - -entry( - index = 33, - label = "R5_DS_CO", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 Od u0 {4,D} -""", - kinetics = None, -) - entry( index = 34, label = "R5_ST", @@ -425,55 +173,12 @@ kinetics = None, ) -entry( - index = 35, - label = "R5_ST_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 {4,D} -""", - kinetics = None, -) - -entry( - index = 36, - label = "R5_ST_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 {4,T} -""", - kinetics = None, -) - -entry( - index = 37, - label = "R5_ST_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 Od u0 {4,D} -""", - kinetics = None, -) - - entry( index = 31, label = "R5_MS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} +1 *1 R!H u1 {2,[B,T,D]} 2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} @@ -487,7 +192,7 @@ label = "R5_TS", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} @@ -496,54 +201,12 @@ kinetics = None, ) -entry( - index = 39, - label = "R5_TS_D", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 {4,D} -""", - kinetics = None, -) - -entry( - index = 40, - label = "R5_TS_T", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 {4,T} -""", - kinetics = None, -) - -entry( - index = 41, - label = "R5_TS_CO", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 Od u0 {4,D} -""", - kinetics = None, -) - entry( index = 40, label = "R5_MM", group = """ -1 *1 Cd u1 {2,[B,D]} +1 *1 R!H u1 {2,[B,D]} 2 *4 [Cdd,Cbf] u0 {1,[B,D]} {3,[B,D]} 3 *5 [Cb,Cd] u0 {2,[B,D]} {4,S} 4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} @@ -591,8 +254,8 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -606,53 +269,8 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} -""", - kinetics = None, -) - -entry( - index = 54, - label = "R6_SSS_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 55, - label = "R6_SSS_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - -entry( - index = 56, - label = "R6_SSS_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 Od u0 {5,D} +5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -666,53 +284,8 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} -""", - kinetics = None, -) - -entry( - index = 58, - label = "R6_SSM_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 59, - label = "R6_SSM_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - -entry( - index = 60, - label = "R6_SSM_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 Od u0 {5,D} +5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -722,7 +295,7 @@ label = "R6_MSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +1 *1 R!H u1 {2,[D,T,B]} 2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} @@ -737,12 +310,12 @@ label = "R6_DSR", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -752,132 +325,42 @@ label = "R6_DSS", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) entry( - index = 63, - label = "R6_DSS_D", + index = 66, + label = "R6_DSM", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) entry( - index = 64, - label = "R6_DSS_T", + index = 70, + label = "R6_TSR", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - -entry( - index = 65, - label = "R6_DSS_CO", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 Od u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 66, - label = "R6_DSM", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} -""", - kinetics = None, -) - -entry( - index = 67, - label = "R6_DSM_D", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 68, - label = "R6_DSM_T", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - -entry( - index = 69, - label = "R6_DSM_CO", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 Od u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 70, - label = "R6_TSR", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -887,57 +370,12 @@ label = "R6_TSS", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} -""", - kinetics = None, -) - -entry( - index = 72, - label = "R6_TSS_D", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 73, - label = "R6_TSS_T", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - -entry( - index = 74, - label = "R6_TSS_CO", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 Od u0 {5,D} +5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -947,57 +385,12 @@ label = "R6_TSM", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} -""", - kinetics = None, -) - -entry( - index = 76, - label = "R6_TSM_D", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 77, - label = "R6_TSM_T", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - -entry( - index = 78, - label = "R6_TSM_CO", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 Od u0 {5,D} +5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -1017,51 +410,6 @@ kinetics = None, ) -entry( - index = 89, - label = "R6_SMS_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 {5,D} -""", - kinetics = None, -) - -entry( - index = 90, - label = "R6_SMS_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 {5,T} -""", - kinetics = None, -) - -entry( - index = 91, - label = "R6_SMS_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 Od u0 {5,D} -""", - kinetics = None, -) - entry( index = 75, label = "R6_SMM", @@ -1126,8 +474,8 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *7 R!H u0 {3,S} {5,[S,D,T,B]} 5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1142,56 +490,8 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} -""", - kinetics = None, -) - -entry( - index = 104, - label = "R7_SSSS_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 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 *5 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 105, - label = "R7_SSSS_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 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 *5 R!H u0 {4,S} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - -entry( - index = 106, - label = "R7_SSSS_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 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 *5 R!H u0 {4,S} {6,S} -6 *2 CO u0 {5,S} {7,D} -7 *3 Od u0 {6,D} +6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1206,56 +506,8 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} -""", - kinetics = None, -) - -entry( - index = 108, - label = "R7_SSSM_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 109, - label = "R7_SSSM_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - -entry( - index = 110, - label = "R7_SSSM_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 CO u0 {5,S} {7,D} -7 *3 Od u0 {6,D} +6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1265,7 +517,7 @@ label = "R7_MSSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,B,T]} +1 *1 R!H u1 {2,[D,B,T]} 2 *4 [Cd,Ct,Cb] u0 {1,[D,B,T]} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *7 R!H u0 {3,S} {5,[S,D,T,B]} @@ -1281,13 +533,13 @@ label = "R7_DSSR", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *7 R!H u0 {3,S} {5,[S,D,T,B]} 5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1297,61 +549,13 @@ label = "R7_DSSS", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} -""", - kinetics = None, -) - -entry( - index = 113, - label = "R7_DSSS_D", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 114, - label = "R7_DSSS_T", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - -entry( - index = 115, - label = "R7_DSSS_CO", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 CO u0 {5,S} {7,D} -7 *3 Od u0 {6,D} +6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1361,61 +565,13 @@ label = "R7_DSSM", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} -""", - kinetics = None, -) - -entry( - index = 117, - label = "R7_DSSM_D", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 118, - label = "R7_DSSM_T", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - -entry( - index = 119, - label = "R7_DSSM_CO", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 CO u0 {5,S} {7,D} -7 *3 Od u0 {6,D} +6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1425,13 +581,13 @@ label = "R7_TSSR", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *7 R!H u0 {3,S} {5,[S,D,T,B]} 5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1441,61 +597,13 @@ label = "R7_TSSS", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} -""", - kinetics = None, -) - -entry( - index = 122, - label = "R7_TSSS_D", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 123, - label = "R7_TSSS_T", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - -entry( - index = 124, - label = "R7_TSSS_CO", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 CO u0 {5,S} {7,D} -7 *3 Od u0 {6,D} +6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1505,61 +613,13 @@ label = "R7_TSSM", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} -""", - kinetics = None, -) - -entry( - index = 126, - label = "R7_TSSM_D", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 127, - label = "R7_TSSM_T", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - -entry( - index = 128, - label = "R7_TSSM_CO", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 CO u0 {5,S} {7,D} -7 *3 Od u0 {6,D} +6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1590,56 +650,8 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} -""", - kinetics = None, -) - -entry( - index = 140, - label = "R7_SSMS_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 141, - label = "R7_SSMS_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - -entry( - index = 142, - label = "R7_SSMS_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 CO u0 {5,S} {7,D} -7 *3 Od u0 {6,D} +6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1649,7 +661,7 @@ label = "R7_MSMS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} +1 *1 R!H u1 {2,[B,T,D]} 2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} @@ -1665,61 +677,13 @@ label = "R7_DSMS", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} -""", - kinetics = None, -) - -entry( - index = 144, - label = "R7_DSMS_D", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 145, - label = "R7_DSMS_T", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - -entry( - index = 146, - label = "R7_DSMS_CO", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 CO u0 {5,S} {7,D} -7 *3 Od u0 {6,D} +6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1729,66 +693,17 @@ label = "R7_TSMS", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} -""", - kinetics = None, -) - -entry( - index = 148, - label = "R7_TSMS_D", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 149, - label = "R7_TSMS_T", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - -entry( - index = 150, - label = "R7_TSMS_CO", - group = -""" -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 CO u0 {5,S} {7,D} -7 *3 Od u0 {6,D} +6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) - entry( index = 155, label = "R7_SMSR", @@ -1815,56 +730,8 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} -""", - kinetics = None, -) - -entry( - index = 157, - label = "R7_SMSS_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 158, - label = "R7_SMSS_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - -entry( - index = 159, - label = "R7_SMSS_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 CO u0 {5,S} {7,D} -7 *3 Od u0 {6,D} +6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1879,67 +746,18 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} -""", - kinetics = None, -) - -entry( - index = 161, - label = "R7_SMSM_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 162, - label = "R7_SMSM_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 {6,T} -""", - kinetics = None, -) - -entry( - index = 163, - label = "R7_SMSM_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 CO u0 {5,S} {7,D} -7 *3 Od u0 {6,D} +6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) - entry( index = 130, label = "R7_MMSR", group = """ -1 *1 [Cb,Cd] u1 {2,[B,D]} +1 *1 R!H u1 {2,[B,D]} 2 *4 [Cbf,Cdd] u0 {1,[B,D]} {3,[B,D]} 3 *6 [Cb,Cd] u0 {2,[B,D]} {4,S} 4 *7 R!H u0 {3,S} {5,[S,D,T,B]} @@ -2739,131 +1557,52 @@ """ L1: Rn L2: R4 - L3: R4_S - L4: R4_S_D - L4: R4_S_T - L4: R4_S_CO L3: R4_D - L4: R4_D_D - L4: R4_D_T - L4: R4_D_CO L3: R4_T - L4: R4_T_D - L4: R4_T_T - L4: R4_T_CO L2: R5 L3: R5_SS - L4: R5_SS_D - L4: R5_SS_T - L4: R5_SS_CO L3: R5_SM L4: R5_SD - L5: R5_SD_D - L5: R5_SD_T - L5: R5_SD_CO L4: R5_ST - L5: R5_ST_D - L5: R5_ST_T - L5: R5_ST_CO L3: R5_MS L4: R5_DS - L5: R5_DS_D - L5: R5_DS_T - L5: R5_DS_CO L4: R5_TS - L5: R5_TS_D - L5: R5_TS_T - L5: R5_TS_CO L3: R5_MM L2: R6 L3: R6_RSR L4: R6_SSR L5: R6_SSS - L6: R6_SSS_D - L6: R6_SSS_T - L6: R6_SSS_CO L5: R6_SSM - L6: R6_SSM_D - L6: R6_SSM_T - L6: R6_SSM_CO L4: R6_MSR L5: R6_DSR L6: R6_DSS - L7: R6_DSS_D - L7: R6_DSS_T - L7: R6_DSS_CO L6: R6_DSM - L7: R6_DSM_D - L7: R6_DSM_T - L7: R6_DSM_CO L5: R6_TSR L6: R6_TSS - L7: R6_TSS_D - L7: R6_TSS_T - L7: R6_TSS_CO L6: R6_TSM - L7: R6_TSM_D - L7: R6_TSM_T - L7: R6_TSM_CO L3: R6_SMS - L4: R6_SMS_D - L4: R6_SMS_T - L4: R6_SMS_CO L3: R6_SMM L2: R7plus L3: R7 L4: R7_RSSR L5: R7_SSSR L6: R7_SSSS - L7: R7_SSSS_D - L7: R7_SSSS_T - L7: R7_SSSS_CO L6: R7_SSSM - L7: R7_SSSM_D - L7: R7_SSSM_T - L7: R7_SSSM_CO L5: R7_MSSR L6: R7_DSSR L7: R7_DSSS - L8: R7_DSSS_D - L8: R7_DSSS_T - L8: R7_DSSS_CO L7: R7_DSSM - L8: R7_DSSM_D - L8: R7_DSSM_T - L8: R7_DSSM_CO L6: R7_TSSR L7: R7_TSSS - L8: R7_TSSS_D - L8: R7_TSSS_T - L8: R7_TSSS_CO L7: R7_TSSM - L8: R7_TSSM_D - L8: R7_TSSM_T - L8: R7_TSSM_CO L4: R7_RSMS L5: R7_SSMS - L6: R7_SSMS_D - L6: R7_SSMS_T - L6: R7_SSMS_CO L5: R7_MSMS L6: R7_DSMS - L7: R7_DSMS_D - L7: R7_DSMS_T - L7: R7_DSMS_CO L6: R7_TSMS - L7: R7_TSMS_D - L7: R7_TSMS_T - L7: R7_TSMS_CO L4: R7_SMSR L5: R7_SMSS - L6: R7_SMSS_D - L6: R7_SMSS_T - L6: R7_SMSS_CO L5: R7_SMSM - L6: R7_SMSM_D - L6: R7_SMSM_T - L6: R7_SMSM_CO L4: R7_MMSR L4: R7_RSMM L4: R7_SMMS diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py b/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py index 216f091bae..c357aa36dd 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py @@ -27,7 +27,7 @@ entry( index = 808, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_2H_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.51e+10, 's^-1'), n = 0, @@ -41,7 +41,7 @@ entry( index = 809, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHDe", + label = "R4;doublebond_intra_2H_pri;radadd_intra_csHDe", kinetics = ArrheniusEP( A = (1e+10, 's^-1'), n = 0, @@ -55,7 +55,7 @@ entry( index = 810, - label = "R6_SMS_D;doublebond_intra;radadd_intra_cs", + label = "R6_SMS;doublebond_intra;radadd_intra_cs", kinetics = ArrheniusEP( A = (1e+10, 's^-1'), n = 0, @@ -69,7 +69,7 @@ entry( index = 811, - label = "R6_SSM_D;doublebond_intra;radadd_intra_cs", + label = "R6_SSM;doublebond_intra;radadd_intra_cs", kinetics = ArrheniusEP( A = (1e+10, 's^-1'), n = 0, @@ -83,7 +83,7 @@ entry( index = 812, - label = "R5_SD_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", + label = "R5_SD;doublebond_intra_HNd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1e+10, 's^-1'), n = 0, @@ -97,7 +97,7 @@ entry( index = 813, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_O", + label = "R5_SS;doublebond_intra_2H_pri;radadd_intra_O", kinetics = ArrheniusEP( A = (2.724e+10, 's^-1', '*|/', 3), n = 0.478, @@ -235,7 +235,7 @@ entry( index = 821, - label = "R5_DS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", + label = "R5_DS;doublebond_intra_2H_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (5.41e+10, 's^-1'), n = 0.21, @@ -250,7 +250,7 @@ entry( index = 822, - label = "R6_DSS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", + label = "R6_DSS;doublebond_intra_2H_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (8.73e+09, 's^-1'), n = 0.21, @@ -295,7 +295,7 @@ entry( index = 900, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_2H_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (5e+08, 's^-1'), n = 0.21, @@ -310,7 +310,7 @@ entry( index = 901, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_2H_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (3.35e+09, 's^-1'), n = 0.21, @@ -325,7 +325,7 @@ entry( index = 902, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_2H_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.05e+09, 's^-1'), n = 0.21, @@ -340,7 +340,7 @@ entry( index = 903, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_2H_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (7.08e+09, 's^-1'), n = 0.21, @@ -355,7 +355,7 @@ entry( index = 904, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_2H_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.04e+09, 's^-1'), n = 0.21, @@ -370,7 +370,7 @@ entry( index = 905, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_2H_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.45e+09, 's^-1'), n = 0.21, @@ -385,7 +385,7 @@ entry( index = 906, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_2H_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.57e+09, 's^-1'), n = 0.21, @@ -400,7 +400,7 @@ entry( index = 907, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_2H_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (9.68e+09, 's^-1'), n = 0.21, @@ -415,7 +415,7 @@ entry( index = 908, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_HNd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (5.26e+09, 's^-1'), n = 0.21, @@ -430,7 +430,7 @@ entry( index = 909, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_HNd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (3.52e+10, 's^-1'), n = 0.21, @@ -445,7 +445,7 @@ entry( index = 910, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_HNd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.1e+10, 's^-1'), n = 0.21, @@ -460,7 +460,7 @@ entry( index = 911, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_HNd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (7.44e+10, 's^-1'), n = 0.21, @@ -475,7 +475,7 @@ entry( index = 912, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_HNd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.09e+10, 's^-1'), n = 0.21, @@ -490,7 +490,7 @@ entry( index = 913, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_HNd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.57e+10, 's^-1'), n = 0.21, @@ -505,7 +505,7 @@ entry( index = 914, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_HNd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.7e+10, 's^-1'), n = 0.21, @@ -520,7 +520,7 @@ entry( index = 915, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.02e+11, 's^-1'), n = 0.21, @@ -535,7 +535,7 @@ entry( index = 916, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_NdNd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (8.81e+09, 's^-1'), n = 0.21, @@ -550,7 +550,7 @@ entry( index = 917, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_NdNd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (5.89e+10, 's^-1'), n = 0.21, @@ -565,7 +565,7 @@ entry( index = 918, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.85e+10, 's^-1'), n = 0.21, @@ -580,7 +580,7 @@ entry( index = 919, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_NdNd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.25e+11, 's^-1'), n = 0.21, @@ -595,7 +595,7 @@ entry( index = 920, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.83e+10, 's^-1'), n = 0.21, @@ -610,7 +610,7 @@ entry( index = 921, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_NdNd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (4.31e+10, 's^-1'), n = 0.21, @@ -625,7 +625,7 @@ entry( index = 922, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (4.53e+10, 's^-1'), n = 0.21, @@ -640,7 +640,7 @@ entry( index = 923, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.71e+11, 's^-1'), n = 0.21, @@ -655,7 +655,7 @@ entry( index = 924, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_HCd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.04e+09, 's^-1'), n = 0.21, @@ -670,7 +670,7 @@ entry( index = 925, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_HCd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.04e+10, 's^-1'), n = 0.21, @@ -685,7 +685,7 @@ entry( index = 926, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_HCd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (6.38e+09, 's^-1'), n = 0.21, @@ -700,7 +700,7 @@ entry( index = 927, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_HCd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (4.31e+10, 's^-1'), n = 0.21, @@ -715,7 +715,7 @@ entry( index = 928, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_HCd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (6.33e+09, 's^-1'), n = 0.21, @@ -730,7 +730,7 @@ entry( index = 929, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_HCd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.49e+10, 's^-1'), n = 0.21, @@ -745,7 +745,7 @@ entry( index = 930, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_HCd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.57e+10, 's^-1'), n = 0.21, @@ -760,7 +760,7 @@ entry( index = 931, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (5.89e+10, 's^-1'), n = 0.21, @@ -775,7 +775,7 @@ entry( index = 932, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_NdCd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.65e+09, 's^-1'), n = 0.21, @@ -790,7 +790,7 @@ entry( index = 933, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_NdCd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.44e+10, 's^-1'), n = 0.21, @@ -805,7 +805,7 @@ entry( index = 934, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (7.65e+09, 's^-1'), n = 0.21, @@ -820,7 +820,7 @@ entry( index = 935, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_NdCd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (5.16e+10, 's^-1'), n = 0.21, @@ -835,7 +835,7 @@ entry( index = 936, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (7.58e+09, 's^-1'), n = 0.21, @@ -850,7 +850,7 @@ entry( index = 937, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_NdCd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.78e+10, 's^-1'), n = 0.21, @@ -865,7 +865,7 @@ entry( index = 938, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.88e+10, 's^-1'), n = 0.21, @@ -880,7 +880,7 @@ entry( index = 939, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (7.06e+10, 's^-1'), n = 0.21, @@ -895,7 +895,7 @@ entry( index = 940, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_HCt_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (6.6e+09, 's^-1'), n = 0.21, @@ -910,7 +910,7 @@ entry( index = 941, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_HCt_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (4.41e+10, 's^-1'), n = 0.21, @@ -925,7 +925,7 @@ entry( index = 942, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_HCt_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.38e+10, 's^-1'), n = 0.21, @@ -940,7 +940,7 @@ entry( index = 943, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_HCt_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (9.34e+10, 's^-1'), n = 0.21, @@ -955,7 +955,7 @@ entry( index = 944, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_HCt_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.37e+10, 's^-1'), n = 0.21, @@ -970,7 +970,7 @@ entry( index = 945, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_HCt_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (3.22e+10, 's^-1'), n = 0.21, @@ -985,7 +985,7 @@ entry( index = 946, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_HCt_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (3.39e+10, 's^-1'), n = 0.21, @@ -1000,7 +1000,7 @@ entry( index = 947, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.28e+11, 's^-1'), n = 0.21, @@ -1015,7 +1015,7 @@ entry( index = 948, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H", + label = "R6_SSS;doublebond_intra_NdCt_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.84e+09, 's^-1'), n = 0.21, @@ -1030,7 +1030,7 @@ entry( index = 949, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd", + label = "R6_SSS;doublebond_intra_NdCt_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.57e+10, 's^-1'), n = 0.21, @@ -1045,7 +1045,7 @@ entry( index = 950, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", + label = "R6_SSS;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (8.06e+09, 's^-1'), n = 0.21, @@ -1060,7 +1060,7 @@ entry( index = 951, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd", + label = "R6_SSS;doublebond_intra_NdCt_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (5.44e+10, 's^-1'), n = 0.21, @@ -1075,7 +1075,7 @@ entry( index = 952, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", + label = "R6_SSS;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (7.99e+09, 's^-1'), n = 0.21, @@ -1090,7 +1090,7 @@ entry( index = 953, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt", + label = "R6_SSS;doublebond_intra_NdCt_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.88e+10, 's^-1'), n = 0.21, @@ -1105,7 +1105,7 @@ entry( index = 954, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", + label = "R6_SSS;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.98e+10, 's^-1'), n = 0.21, @@ -1120,7 +1120,7 @@ entry( index = 955, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", + label = "R6_SSS;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (7.44e+10, 's^-1'), n = 0.21, @@ -1135,7 +1135,7 @@ entry( index = 956, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H", + label = "R4;doublebond_intra_2H_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.84e+10, 's^-1'), n = 0.21, @@ -1150,7 +1150,7 @@ entry( index = 957, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHNd", + label = "R4;doublebond_intra_2H_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.57e+11, 's^-1'), n = 0.21, @@ -1165,7 +1165,7 @@ entry( index = 958, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csNdNd", + label = "R4;doublebond_intra_2H_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (8.06e+10, 's^-1'), n = 0.21, @@ -1180,7 +1180,7 @@ entry( index = 959, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHCd", + label = "R4;doublebond_intra_2H_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (5.44e+11, 's^-1'), n = 0.21, @@ -1195,7 +1195,7 @@ entry( index = 960, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csNdCd", + label = "R4;doublebond_intra_2H_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (7.99e+10, 's^-1'), n = 0.21, @@ -1210,7 +1210,7 @@ entry( index = 961, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHCt", + label = "R4;doublebond_intra_2H_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.88e+11, 's^-1'), n = 0.21, @@ -1225,7 +1225,7 @@ entry( index = 962, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csNdCt", + label = "R4;doublebond_intra_2H_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.98e+11, 's^-1'), n = 0.21, @@ -1240,7 +1240,7 @@ entry( index = 963, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", + label = "R4;doublebond_intra_2H_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (7.44e+11, 's^-1'), n = 0.21, @@ -1255,7 +1255,7 @@ entry( index = 964, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_cs2H", + label = "R4;doublebond_intra_HNd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (4.04e+11, 's^-1'), n = 0.21, @@ -1270,7 +1270,7 @@ entry( index = 965, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", + label = "R4;doublebond_intra_HNd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.7e+12, 's^-1'), n = 0.21, @@ -1285,7 +1285,7 @@ entry( index = 966, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd", + label = "R4;doublebond_intra_HNd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (8.47e+11, 's^-1'), n = 0.21, @@ -1300,7 +1300,7 @@ entry( index = 967, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csHCd", + label = "R4;doublebond_intra_HNd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (5.72e+12, 's^-1'), n = 0.21, @@ -1315,7 +1315,7 @@ entry( index = 968, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd", + label = "R4;doublebond_intra_HNd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (8.39e+11, 's^-1'), n = 0.21, @@ -1330,7 +1330,7 @@ entry( index = 969, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csHCt", + label = "R4;doublebond_intra_HNd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.97e+12, 's^-1'), n = 0.21, @@ -1345,7 +1345,7 @@ entry( index = 970, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt", + label = "R4;doublebond_intra_HNd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.08e+12, 's^-1'), n = 0.21, @@ -1360,7 +1360,7 @@ entry( index = 971, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", + label = "R4;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (7.81e+12, 's^-1'), n = 0.21, @@ -1375,7 +1375,7 @@ entry( index = 972, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H", + label = "R4;doublebond_intra_NdNd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (6.77e+11, 's^-1'), n = 0.21, @@ -1390,7 +1390,7 @@ entry( index = 973, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd", + label = "R4;doublebond_intra_NdNd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (4.53e+12, 's^-1'), n = 0.21, @@ -1405,7 +1405,7 @@ entry( index = 974, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", + label = "R4;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.42e+12, 's^-1'), n = 0.21, @@ -1420,7 +1420,7 @@ entry( index = 975, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd", + label = "R4;doublebond_intra_NdNd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (9.58e+12, 's^-1'), n = 0.21, @@ -1435,7 +1435,7 @@ entry( index = 976, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", + label = "R4;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.41e+12, 's^-1'), n = 0.21, @@ -1450,7 +1450,7 @@ entry( index = 977, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt", + label = "R4;doublebond_intra_NdNd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (3.31e+12, 's^-1'), n = 0.21, @@ -1465,7 +1465,7 @@ entry( index = 978, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", + label = "R4;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (3.48e+12, 's^-1'), n = 0.21, @@ -1480,7 +1480,7 @@ entry( index = 979, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", + label = "R4;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.31e+13, 's^-1'), n = 0.21, @@ -1495,7 +1495,7 @@ entry( index = 980, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_cs2H", + label = "R4;doublebond_intra_HCd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.34e+11, 's^-1'), n = 0.21, @@ -1510,7 +1510,7 @@ entry( index = 981, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHNd", + label = "R4;doublebond_intra_HCd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.56e+12, 's^-1'), n = 0.21, @@ -1525,7 +1525,7 @@ entry( index = 982, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd", + label = "R4;doublebond_intra_HCd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.9e+11, 's^-1'), n = 0.21, @@ -1540,7 +1540,7 @@ entry( index = 983, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHCd", + label = "R4;doublebond_intra_HCd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (3.31e+12, 's^-1'), n = 0.21, @@ -1555,7 +1555,7 @@ entry( index = 984, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd", + label = "R4;doublebond_intra_HCd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (4.86e+11, 's^-1'), n = 0.21, @@ -1570,7 +1570,7 @@ entry( index = 985, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHCt", + label = "R4;doublebond_intra_HCd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.14e+12, 's^-1'), n = 0.21, @@ -1585,7 +1585,7 @@ entry( index = 986, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt", + label = "R4;doublebond_intra_HCd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.2e+12, 's^-1'), n = 0.21, @@ -1600,7 +1600,7 @@ entry( index = 987, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", + label = "R4;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (4.52e+12, 's^-1'), n = 0.21, @@ -1615,7 +1615,7 @@ entry( index = 988, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H", + label = "R4;doublebond_intra_NdCd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.8e+11, 's^-1'), n = 0.21, @@ -1630,7 +1630,7 @@ entry( index = 989, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd", + label = "R4;doublebond_intra_NdCd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.87e+12, 's^-1'), n = 0.21, @@ -1645,7 +1645,7 @@ entry( index = 990, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", + label = "R4;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (5.88e+11, 's^-1'), n = 0.21, @@ -1660,7 +1660,7 @@ entry( index = 991, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd", + label = "R4;doublebond_intra_NdCd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (3.97e+12, 's^-1'), n = 0.21, @@ -1675,7 +1675,7 @@ entry( index = 992, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", + label = "R4;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (5.82e+11, 's^-1'), n = 0.21, @@ -1690,7 +1690,7 @@ entry( index = 993, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt", + label = "R4;doublebond_intra_NdCd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.37e+12, 's^-1'), n = 0.21, @@ -1705,7 +1705,7 @@ entry( index = 994, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", + label = "R4;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.44e+12, 's^-1'), n = 0.21, @@ -1720,7 +1720,7 @@ entry( index = 995, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", + label = "R4;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (5.42e+12, 's^-1'), n = 0.21, @@ -1735,7 +1735,7 @@ entry( index = 996, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_cs2H", + label = "R4;doublebond_intra_HCt_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (5.07e+11, 's^-1'), n = 0.21, @@ -1750,7 +1750,7 @@ entry( index = 997, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csHNd", + label = "R4;doublebond_intra_HCt_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (3.39e+12, 's^-1'), n = 0.21, @@ -1765,7 +1765,7 @@ entry( index = 998, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd", + label = "R4;doublebond_intra_HCt_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.06e+12, 's^-1'), n = 0.21, @@ -1780,7 +1780,7 @@ entry( index = 999, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csHCd", + label = "R4;doublebond_intra_HCt_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (7.17e+12, 's^-1'), n = 0.21, @@ -1795,7 +1795,7 @@ entry( index = 1000, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd", + label = "R4;doublebond_intra_HCt_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.05e+12, 's^-1'), n = 0.21, @@ -1810,7 +1810,7 @@ entry( index = 1001, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csHCt", + label = "R4;doublebond_intra_HCt_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (2.48e+12, 's^-1'), n = 0.21, @@ -1825,7 +1825,7 @@ entry( index = 1002, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt", + label = "R4;doublebond_intra_HCt_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (2.61e+12, 's^-1'), n = 0.21, @@ -1840,7 +1840,7 @@ entry( index = 1003, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", + label = "R4;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (9.81e+12, 's^-1'), n = 0.21, @@ -1855,7 +1855,7 @@ entry( index = 1004, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H", + label = "R4;doublebond_intra_NdCt_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.95e+11, 's^-1'), n = 0.21, @@ -1870,7 +1870,7 @@ entry( index = 1005, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd", + label = "R4;doublebond_intra_NdCt_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.97e+12, 's^-1'), n = 0.21, @@ -1885,7 +1885,7 @@ entry( index = 1006, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", + label = "R4;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (6.19e+11, 's^-1'), n = 0.21, @@ -1900,7 +1900,7 @@ entry( index = 1007, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd", + label = "R4;doublebond_intra_NdCt_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (4.18e+12, 's^-1'), n = 0.21, @@ -1915,7 +1915,7 @@ entry( index = 1008, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", + label = "R4;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (6.13e+11, 's^-1'), n = 0.21, @@ -1930,7 +1930,7 @@ entry( index = 1009, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt", + label = "R4;doublebond_intra_NdCt_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.44e+12, 's^-1'), n = 0.21, @@ -1945,7 +1945,7 @@ entry( index = 1010, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", + label = "R4;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.52e+12, 's^-1'), n = 0.21, @@ -1960,7 +1960,7 @@ entry( index = 1011, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", + label = "R4;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (5.71e+12, 's^-1'), n = 0.21, @@ -1975,7 +1975,7 @@ entry( index = 1012, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_2H_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.52e+10, 's^-1'), n = 0.21, @@ -1990,7 +1990,7 @@ entry( index = 1013, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_2H_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.02e+11, 's^-1'), n = 0.21, @@ -2005,7 +2005,7 @@ entry( index = 1014, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_2H_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.19e+10, 's^-1'), n = 0.21, @@ -2020,7 +2020,7 @@ entry( index = 1015, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_2H_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.15e+11, 's^-1'), n = 0.21, @@ -2035,7 +2035,7 @@ entry( index = 1016, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_2H_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.16e+10, 's^-1'), n = 0.21, @@ -2050,7 +2050,7 @@ entry( index = 1017, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_2H_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (7.43e+10, 's^-1'), n = 0.21, @@ -2065,7 +2065,7 @@ entry( index = 1018, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_2H_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (7.82e+10, 's^-1'), n = 0.21, @@ -2080,7 +2080,7 @@ entry( index = 1019, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_2H_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.94e+11, 's^-1'), n = 0.21, @@ -2095,7 +2095,7 @@ entry( index = 1020, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_HNd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.6e+11, 's^-1'), n = 0.21, @@ -2110,7 +2110,7 @@ entry( index = 1021, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_HNd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.07e+12, 's^-1'), n = 0.21, @@ -2125,7 +2125,7 @@ entry( index = 1022, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_HNd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.35e+11, 's^-1'), n = 0.21, @@ -2140,7 +2140,7 @@ entry( index = 1023, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_HNd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.26e+12, 's^-1'), n = 0.21, @@ -2155,7 +2155,7 @@ entry( index = 1024, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_HNd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.32e+11, 's^-1'), n = 0.21, @@ -2170,7 +2170,7 @@ entry( index = 1025, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_HNd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (7.81e+11, 's^-1'), n = 0.21, @@ -2185,7 +2185,7 @@ entry( index = 1026, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_HNd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (8.22e+11, 's^-1'), n = 0.21, @@ -2200,7 +2200,7 @@ entry( index = 1027, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.09e+12, 's^-1'), n = 0.21, @@ -2215,7 +2215,7 @@ entry( index = 1028, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_NdNd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.68e+11, 's^-1'), n = 0.21, @@ -2230,7 +2230,7 @@ entry( index = 1029, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_NdNd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.79e+12, 's^-1'), n = 0.21, @@ -2245,7 +2245,7 @@ entry( index = 1030, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (5.62e+11, 's^-1'), n = 0.21, @@ -2260,7 +2260,7 @@ entry( index = 1031, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_NdNd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (3.79e+12, 's^-1'), n = 0.21, @@ -2275,7 +2275,7 @@ entry( index = 1032, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (5.57e+11, 's^-1'), n = 0.21, @@ -2290,7 +2290,7 @@ entry( index = 1033, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_NdNd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.31e+12, 's^-1'), n = 0.21, @@ -2305,7 +2305,7 @@ entry( index = 1034, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.38e+12, 's^-1'), n = 0.21, @@ -2320,7 +2320,7 @@ entry( index = 1035, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (5.18e+12, 's^-1'), n = 0.21, @@ -2335,7 +2335,7 @@ entry( index = 1036, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_HCd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (9.25e+10, 's^-1'), n = 0.21, @@ -2350,7 +2350,7 @@ entry( index = 1037, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_HCd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (6.19e+11, 's^-1'), n = 0.21, @@ -2365,7 +2365,7 @@ entry( index = 1038, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_HCd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (1.94e+11, 's^-1'), n = 0.21, @@ -2380,7 +2380,7 @@ entry( index = 1039, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_HCd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.31e+12, 's^-1'), n = 0.21, @@ -2395,7 +2395,7 @@ entry( index = 1040, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_HCd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (1.92e+11, 's^-1'), n = 0.21, @@ -2410,7 +2410,7 @@ entry( index = 1041, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_HCd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (4.52e+11, 's^-1'), n = 0.21, @@ -2425,7 +2425,7 @@ entry( index = 1042, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_HCd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (4.76e+11, 's^-1'), n = 0.21, @@ -2440,7 +2440,7 @@ entry( index = 1043, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.79e+12, 's^-1'), n = 0.21, @@ -2455,7 +2455,7 @@ entry( index = 1044, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_NdCd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.11e+11, 's^-1'), n = 0.21, @@ -2470,7 +2470,7 @@ entry( index = 1045, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_NdCd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (7.41e+11, 's^-1'), n = 0.21, @@ -2485,7 +2485,7 @@ entry( index = 1046, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.32e+11, 's^-1'), n = 0.21, @@ -2500,7 +2500,7 @@ entry( index = 1047, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_NdCd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.57e+12, 's^-1'), n = 0.21, @@ -2515,7 +2515,7 @@ entry( index = 1048, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.3e+11, 's^-1'), n = 0.21, @@ -2530,7 +2530,7 @@ entry( index = 1049, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_NdCd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (5.42e+11, 's^-1'), n = 0.21, @@ -2545,7 +2545,7 @@ entry( index = 1050, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (5.7e+11, 's^-1'), n = 0.21, @@ -2560,7 +2560,7 @@ entry( index = 1051, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.14e+12, 's^-1'), n = 0.21, @@ -2575,7 +2575,7 @@ entry( index = 1052, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_HCt_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.01e+11, 's^-1'), n = 0.21, @@ -2590,7 +2590,7 @@ entry( index = 1053, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_HCt_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.34e+12, 's^-1'), n = 0.21, @@ -2605,7 +2605,7 @@ entry( index = 1054, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_HCt_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.21e+11, 's^-1'), n = 0.21, @@ -2620,7 +2620,7 @@ entry( index = 1055, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_HCt_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.84e+12, 's^-1'), n = 0.21, @@ -2635,7 +2635,7 @@ entry( index = 1056, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_HCt_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (4.17e+11, 's^-1'), n = 0.21, @@ -2650,7 +2650,7 @@ entry( index = 1057, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_HCt_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (9.8e+11, 's^-1'), n = 0.21, @@ -2665,7 +2665,7 @@ entry( index = 1058, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_HCt_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.03e+12, 's^-1'), n = 0.21, @@ -2680,7 +2680,7 @@ entry( index = 1059, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.88e+12, 's^-1'), n = 0.21, @@ -2695,7 +2695,7 @@ entry( index = 1060, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H", + label = "R5_SS;doublebond_intra_NdCt_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.17e+11, 's^-1'), n = 0.21, @@ -2710,7 +2710,7 @@ entry( index = 1061, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd", + label = "R5_SS;doublebond_intra_NdCt_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (7.81e+11, 's^-1'), n = 0.21, @@ -2725,7 +2725,7 @@ entry( index = 1062, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", + label = "R5_SS;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.45e+11, 's^-1'), n = 0.21, @@ -2740,7 +2740,7 @@ entry( index = 1063, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd", + label = "R5_SS;doublebond_intra_NdCt_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.65e+12, 's^-1'), n = 0.21, @@ -2755,7 +2755,7 @@ entry( index = 1064, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", + label = "R5_SS;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.43e+11, 's^-1'), n = 0.21, @@ -2770,7 +2770,7 @@ entry( index = 1065, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt", + label = "R5_SS;doublebond_intra_NdCt_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (5.71e+11, 's^-1'), n = 0.21, @@ -2785,7 +2785,7 @@ entry( index = 1066, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", + label = "R5_SS;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (6.01e+11, 's^-1'), n = 0.21, @@ -2800,7 +2800,7 @@ entry( index = 1067, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", + label = "R5_SS;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.26e+12, 's^-1'), n = 0.21, @@ -2815,7 +2815,7 @@ entry( index = 1068, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_2H_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.69e+10, 's^-1'), n = 0.21, @@ -2830,7 +2830,7 @@ entry( index = 1069, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_2H_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.13e+11, 's^-1'), n = 0.21, @@ -2845,7 +2845,7 @@ entry( index = 1070, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_2H_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.55e+10, 's^-1'), n = 0.21, @@ -2860,7 +2860,7 @@ entry( index = 1071, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_2H_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.4e+11, 's^-1'), n = 0.21, @@ -2875,7 +2875,7 @@ entry( index = 1072, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_2H_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.52e+10, 's^-1'), n = 0.21, @@ -2890,7 +2890,7 @@ entry( index = 1073, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_2H_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (8.27e+10, 's^-1'), n = 0.21, @@ -2905,7 +2905,7 @@ entry( index = 1074, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_2H_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (8.7e+10, 's^-1'), n = 0.21, @@ -2920,7 +2920,7 @@ entry( index = 1075, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_2H_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.27e+11, 's^-1'), n = 0.21, @@ -2935,7 +2935,7 @@ entry( index = 1076, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_HNd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.78e+11, 's^-1'), n = 0.21, @@ -2950,7 +2950,7 @@ entry( index = 1077, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_HNd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.19e+12, 's^-1'), n = 0.21, @@ -2965,7 +2965,7 @@ entry( index = 1078, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_HNd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.73e+11, 's^-1'), n = 0.21, @@ -2980,7 +2980,7 @@ entry( index = 1079, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_HNd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.52e+12, 's^-1'), n = 0.21, @@ -2995,7 +2995,7 @@ entry( index = 1080, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_HNd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.69e+11, 's^-1'), n = 0.21, @@ -3010,7 +3010,7 @@ entry( index = 1081, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_HNd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (8.69e+11, 's^-1'), n = 0.21, @@ -3025,7 +3025,7 @@ entry( index = 1082, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_HNd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (9.14e+11, 's^-1'), n = 0.21, @@ -3040,7 +3040,7 @@ entry( index = 1083, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.44e+12, 's^-1'), n = 0.21, @@ -3055,7 +3055,7 @@ entry( index = 1084, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_NdNd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.98e+11, 's^-1'), n = 0.21, @@ -3070,7 +3070,7 @@ entry( index = 1085, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_NdNd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.99e+12, 's^-1'), n = 0.21, @@ -3085,7 +3085,7 @@ entry( index = 1086, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (6.25e+11, 's^-1'), n = 0.21, @@ -3100,7 +3100,7 @@ entry( index = 1087, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_NdNd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (4.22e+12, 's^-1'), n = 0.21, @@ -3115,7 +3115,7 @@ entry( index = 1088, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (6.19e+11, 's^-1'), n = 0.21, @@ -3130,7 +3130,7 @@ entry( index = 1089, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_NdNd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.46e+12, 's^-1'), n = 0.21, @@ -3145,7 +3145,7 @@ entry( index = 1090, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.53e+12, 's^-1'), n = 0.21, @@ -3160,7 +3160,7 @@ entry( index = 1091, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (5.77e+12, 's^-1'), n = 0.21, @@ -3175,7 +3175,7 @@ entry( index = 1092, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_HCd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.03e+11, 's^-1'), n = 0.21, @@ -3190,7 +3190,7 @@ entry( index = 1093, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_HCd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (6.88e+11, 's^-1'), n = 0.21, @@ -3205,7 +3205,7 @@ entry( index = 1094, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_HCd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.16e+11, 's^-1'), n = 0.21, @@ -3220,7 +3220,7 @@ entry( index = 1095, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_HCd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.46e+12, 's^-1'), n = 0.21, @@ -3235,7 +3235,7 @@ entry( index = 1096, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_HCd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.14e+11, 's^-1'), n = 0.21, @@ -3250,7 +3250,7 @@ entry( index = 1097, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_HCd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (5.03e+11, 's^-1'), n = 0.21, @@ -3265,7 +3265,7 @@ entry( index = 1098, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_HCd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (5.29e+11, 's^-1'), n = 0.21, @@ -3280,7 +3280,7 @@ entry( index = 1099, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (1.99e+12, 's^-1'), n = 0.21, @@ -3295,7 +3295,7 @@ entry( index = 1100, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_NdCd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.23e+11, 's^-1'), n = 0.21, @@ -3310,7 +3310,7 @@ entry( index = 1101, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_NdCd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (8.25e+11, 's^-1'), n = 0.21, @@ -3325,7 +3325,7 @@ entry( index = 1102, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.59e+11, 's^-1'), n = 0.21, @@ -3340,7 +3340,7 @@ entry( index = 1103, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_NdCd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.75e+12, 's^-1'), n = 0.21, @@ -3355,7 +3355,7 @@ entry( index = 1104, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.56e+11, 's^-1'), n = 0.21, @@ -3370,7 +3370,7 @@ entry( index = 1105, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_NdCd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (6.03e+11, 's^-1'), n = 0.21, @@ -3385,7 +3385,7 @@ entry( index = 1106, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (6.34e+11, 's^-1'), n = 0.21, @@ -3400,7 +3400,7 @@ entry( index = 1107, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.39e+12, 's^-1'), n = 0.21, @@ -3415,7 +3415,7 @@ entry( index = 1108, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_HCt_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.23e+11, 's^-1'), n = 0.21, @@ -3430,7 +3430,7 @@ entry( index = 1109, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_HCt_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.49e+12, 's^-1'), n = 0.21, @@ -3445,7 +3445,7 @@ entry( index = 1110, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_HCt_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.68e+11, 's^-1'), n = 0.21, @@ -3460,7 +3460,7 @@ entry( index = 1111, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_HCt_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (3.16e+12, 's^-1'), n = 0.21, @@ -3475,7 +3475,7 @@ entry( index = 1112, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_HCt_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (4.64e+11, 's^-1'), n = 0.21, @@ -3490,7 +3490,7 @@ entry( index = 1113, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_HCt_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.09e+12, 's^-1'), n = 0.21, @@ -3505,7 +3505,7 @@ entry( index = 1114, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_HCt_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.15e+12, 's^-1'), n = 0.21, @@ -3520,7 +3520,7 @@ entry( index = 1115, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (4.32e+12, 's^-1'), n = 0.21, @@ -3535,7 +3535,7 @@ entry( index = 1116, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H", + label = "R6_SMS;doublebond_intra_NdCt_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.3e+11, 's^-1'), n = 0.21, @@ -3550,7 +3550,7 @@ entry( index = 1117, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd", + label = "R6_SMS;doublebond_intra_NdCt_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (8.69e+11, 's^-1'), n = 0.21, @@ -3565,7 +3565,7 @@ entry( index = 1118, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", + label = "R6_SMS;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.73e+11, 's^-1'), n = 0.21, @@ -3580,7 +3580,7 @@ entry( index = 1119, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd", + label = "R6_SMS;doublebond_intra_NdCt_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.84e+12, 's^-1'), n = 0.21, @@ -3595,7 +3595,7 @@ entry( index = 1120, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", + label = "R6_SMS;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.7e+11, 's^-1'), n = 0.21, @@ -3610,7 +3610,7 @@ entry( index = 1121, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt", + label = "R6_SMS;doublebond_intra_NdCt_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (6.35e+11, 's^-1'), n = 0.21, @@ -3625,7 +3625,7 @@ entry( index = 1122, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", + label = "R6_SMS;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (6.68e+11, 's^-1'), n = 0.21, @@ -3640,7 +3640,7 @@ entry( index = 1123, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", + label = "R6_SMS;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.51e+12, 's^-1'), n = 0.21, @@ -3655,7 +3655,7 @@ entry( index = 1124, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_cs2H", + label = "R7_SSSS;doublebond_intra_2H_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.71e+09, 's^-1'), n = 0.21, @@ -3670,7 +3670,7 @@ entry( index = 1125, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csHNd", + label = "R7_SSSS;doublebond_intra_2H_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.14e+10, 's^-1'), n = 0.21, @@ -3685,7 +3685,7 @@ entry( index = 1126, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd", + label = "R7_SSSS;doublebond_intra_2H_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.59e+09, 's^-1'), n = 0.21, @@ -3700,7 +3700,7 @@ entry( index = 1127, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csHCd", + label = "R7_SSSS;doublebond_intra_2H_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.42e+10, 's^-1'), n = 0.21, @@ -3715,7 +3715,7 @@ entry( index = 1128, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd", + label = "R7_SSSS;doublebond_intra_2H_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.56e+09, 's^-1'), n = 0.21, @@ -3730,7 +3730,7 @@ entry( index = 1129, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csHCt", + label = "R7_SSSS;doublebond_intra_2H_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (8.36e+09, 's^-1'), n = 0.21, @@ -3745,7 +3745,7 @@ entry( index = 1130, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt", + label = "R7_SSSS;doublebond_intra_2H_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (8.8e+09, 's^-1'), n = 0.21, @@ -3760,7 +3760,7 @@ entry( index = 1131, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", + label = "R7_SSSS;doublebond_intra_2H_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.31e+10, 's^-1'), n = 0.21, @@ -3775,7 +3775,7 @@ entry( index = 1132, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H", + label = "R7_SSSS;doublebond_intra_HNd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.8e+10, 's^-1'), n = 0.21, @@ -3790,7 +3790,7 @@ entry( index = 1133, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", + label = "R7_SSSS;doublebond_intra_HNd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.2e+11, 's^-1'), n = 0.21, @@ -3805,7 +3805,7 @@ entry( index = 1134, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd", + label = "R7_SSSS;doublebond_intra_HNd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (3.77e+10, 's^-1'), n = 0.21, @@ -3820,7 +3820,7 @@ entry( index = 1135, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd", + label = "R7_SSSS;doublebond_intra_HNd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (2.54e+11, 's^-1'), n = 0.21, @@ -3835,7 +3835,7 @@ entry( index = 1136, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd", + label = "R7_SSSS;doublebond_intra_HNd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (3.74e+10, 's^-1'), n = 0.21, @@ -3850,7 +3850,7 @@ entry( index = 1137, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt", + label = "R7_SSSS;doublebond_intra_HNd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (8.78e+10, 's^-1'), n = 0.21, @@ -3865,7 +3865,7 @@ entry( index = 1138, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt", + label = "R7_SSSS;doublebond_intra_HNd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (9.24e+10, 's^-1'), n = 0.21, @@ -3880,7 +3880,7 @@ entry( index = 1139, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", + label = "R7_SSSS;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (3.48e+11, 's^-1'), n = 0.21, @@ -3895,7 +3895,7 @@ entry( index = 1140, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H", + label = "R7_SSSS;doublebond_intra_NdNd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (3.01e+10, 's^-1'), n = 0.21, @@ -3910,7 +3910,7 @@ entry( index = 1141, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd", + label = "R7_SSSS;doublebond_intra_NdNd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (2.01e+11, 's^-1'), n = 0.21, @@ -3925,7 +3925,7 @@ entry( index = 1142, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", + label = "R7_SSSS;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (6.32e+10, 's^-1'), n = 0.21, @@ -3940,7 +3940,7 @@ entry( index = 1143, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd", + label = "R7_SSSS;doublebond_intra_NdNd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (4.26e+11, 's^-1'), n = 0.21, @@ -3955,7 +3955,7 @@ entry( index = 1144, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", + label = "R7_SSSS;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (6.26e+10, 's^-1'), n = 0.21, @@ -3970,7 +3970,7 @@ entry( index = 1145, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt", + label = "R7_SSSS;doublebond_intra_NdNd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.47e+11, 's^-1'), n = 0.21, @@ -3985,7 +3985,7 @@ entry( index = 1146, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", + label = "R7_SSSS;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.55e+11, 's^-1'), n = 0.21, @@ -4000,7 +4000,7 @@ entry( index = 1147, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", + label = "R7_SSSS;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (5.83e+11, 's^-1'), n = 0.21, @@ -4015,7 +4015,7 @@ entry( index = 1148, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H", + label = "R7_SSSS;doublebond_intra_HCd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.04e+10, 's^-1'), n = 0.21, @@ -4030,7 +4030,7 @@ entry( index = 1149, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd", + label = "R7_SSSS;doublebond_intra_HCd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (6.96e+10, 's^-1'), n = 0.21, @@ -4045,7 +4045,7 @@ entry( index = 1150, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd", + label = "R7_SSSS;doublebond_intra_HCd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.18e+10, 's^-1'), n = 0.21, @@ -4060,7 +4060,7 @@ entry( index = 1151, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd", + label = "R7_SSSS;doublebond_intra_HCd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.47e+11, 's^-1'), n = 0.21, @@ -4075,7 +4075,7 @@ entry( index = 1152, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd", + label = "R7_SSSS;doublebond_intra_HCd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.16e+10, 's^-1'), n = 0.21, @@ -4090,7 +4090,7 @@ entry( index = 1153, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt", + label = "R7_SSSS;doublebond_intra_HCd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (5.08e+10, 's^-1'), n = 0.21, @@ -4105,7 +4105,7 @@ entry( index = 1154, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt", + label = "R7_SSSS;doublebond_intra_HCd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (5.35e+10, 's^-1'), n = 0.21, @@ -4120,7 +4120,7 @@ entry( index = 1155, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", + label = "R7_SSSS;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.01e+11, 's^-1'), n = 0.21, @@ -4135,7 +4135,7 @@ entry( index = 1156, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H", + label = "R7_SSSS;doublebond_intra_NdCd_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.25e+10, 's^-1'), n = 0.21, @@ -4150,7 +4150,7 @@ entry( index = 1157, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd", + label = "R7_SSSS;doublebond_intra_NdCd_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (8.34e+10, 's^-1'), n = 0.21, @@ -4165,7 +4165,7 @@ entry( index = 1158, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", + label = "R7_SSSS;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.62e+10, 's^-1'), n = 0.21, @@ -4180,7 +4180,7 @@ entry( index = 1159, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd", + label = "R7_SSSS;doublebond_intra_NdCd_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.77e+11, 's^-1'), n = 0.21, @@ -4195,7 +4195,7 @@ entry( index = 1160, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", + label = "R7_SSSS;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.59e+10, 's^-1'), n = 0.21, @@ -4210,7 +4210,7 @@ entry( index = 1161, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt", + label = "R7_SSSS;doublebond_intra_NdCd_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (6.09e+10, 's^-1'), n = 0.21, @@ -4225,7 +4225,7 @@ entry( index = 1162, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", + label = "R7_SSSS;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (6.41e+10, 's^-1'), n = 0.21, @@ -4240,7 +4240,7 @@ entry( index = 1163, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", + label = "R7_SSSS;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.41e+11, 's^-1'), n = 0.21, @@ -4255,7 +4255,7 @@ entry( index = 1164, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H", + label = "R7_SSSS;doublebond_intra_HCt_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (2.26e+10, 's^-1'), n = 0.21, @@ -4270,7 +4270,7 @@ entry( index = 1165, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd", + label = "R7_SSSS;doublebond_intra_HCt_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (1.51e+11, 's^-1'), n = 0.21, @@ -4285,7 +4285,7 @@ entry( index = 1166, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd", + label = "R7_SSSS;doublebond_intra_HCt_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (4.73e+10, 's^-1'), n = 0.21, @@ -4300,7 +4300,7 @@ entry( index = 1167, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd", + label = "R7_SSSS;doublebond_intra_HCt_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (3.19e+11, 's^-1'), n = 0.21, @@ -4315,7 +4315,7 @@ entry( index = 1168, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd", + label = "R7_SSSS;doublebond_intra_HCt_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (4.69e+10, 's^-1'), n = 0.21, @@ -4330,7 +4330,7 @@ entry( index = 1169, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt", + label = "R7_SSSS;doublebond_intra_HCt_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (1.1e+11, 's^-1'), n = 0.21, @@ -4345,7 +4345,7 @@ entry( index = 1170, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt", + label = "R7_SSSS;doublebond_intra_HCt_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (1.16e+11, 's^-1'), n = 0.21, @@ -4360,7 +4360,7 @@ entry( index = 1171, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", + label = "R7_SSSS;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (4.37e+11, 's^-1'), n = 0.21, @@ -4375,7 +4375,7 @@ entry( index = 1172, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H", + label = "R7_SSSS;doublebond_intra_NdCt_pri;radadd_intra_cs2H", kinetics = ArrheniusEP( A = (1.31e+10, 's^-1'), n = 0.21, @@ -4390,7 +4390,7 @@ entry( index = 1173, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd", + label = "R7_SSSS;doublebond_intra_NdCt_pri;radadd_intra_csHNd", kinetics = ArrheniusEP( A = (8.79e+10, 's^-1'), n = 0.21, @@ -4405,7 +4405,7 @@ entry( index = 1174, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", + label = "R7_SSSS;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", kinetics = ArrheniusEP( A = (2.76e+10, 's^-1'), n = 0.21, @@ -4420,7 +4420,7 @@ entry( index = 1175, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd", + label = "R7_SSSS;doublebond_intra_NdCt_pri;radadd_intra_csHCd", kinetics = ArrheniusEP( A = (1.86e+11, 's^-1'), n = 0.21, @@ -4435,7 +4435,7 @@ entry( index = 1176, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", + label = "R7_SSSS;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", kinetics = ArrheniusEP( A = (2.73e+10, 's^-1'), n = 0.21, @@ -4450,7 +4450,7 @@ entry( index = 1177, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt", + label = "R7_SSSS;doublebond_intra_NdCt_pri;radadd_intra_csHCt", kinetics = ArrheniusEP( A = (6.42e+10, 's^-1'), n = 0.21, @@ -4465,7 +4465,7 @@ entry( index = 1178, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", + label = "R7_SSSS;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", kinetics = ArrheniusEP( A = (6.76e+10, 's^-1'), n = 0.21, @@ -4480,7 +4480,7 @@ entry( index = 1179, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", + label = "R7_SSSS;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", kinetics = ArrheniusEP( A = (2.54e+11, 's^-1'), n = 0.21, diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index d327c236b5..2a04ca45b2 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -16,6 +16,8 @@ ['LOSE_RADICAL', '*1', '1'], ]) +boundaryAtoms = ["*1", "*2"] + entry( index = 1, label = "RnH", @@ -122,8 +124,8 @@ label = "R2H_D", group = """ -1 *1 Cd u1 {2,D} -2 *2 Cd u0 {1,D} {3,S} +1 *1 R!H u1 {2,D} +2 *2 R!H u0 {1,D} {3,S} 3 *3 H u0 {2,S} """, kinetics = None, @@ -134,8 +136,8 @@ label = "R2H_B", group = """ -1 *1 Cb u1 {2,B} -2 *2 Cb u0 {1,B} {3,S} +1 *1 R!H u1 {2,B} +2 *2 R!H u0 {1,B} {3,S} 3 *3 H u0 {2,S} """, kinetics = None, @@ -221,12 +223,12 @@ entry( index = 18, - label = "R3H_SS_OOCs", + label = "R3H_SS_O", group = """ -1 *1 Os u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Os u0 {1,S} {3,S} -3 *2 Cs u0 {2,S} {4,S} +3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} """, kinetics = None, @@ -295,7 +297,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} 4 *3 H u0 {3,S} -5 R!H u0 {1,[S,D,B]} {3,[S,D,B]} +5 *5 R!H u0 {1,[S,D,B]} {3,[S,D,B]} """, kinetics = None, ) @@ -384,7 +386,7 @@ """ 1 *1 R!H u1 {2,S} 2 *4 Cd u0 {1,S} {3,D} -3 *2 Cd u0 {2,D} {4,S} +3 *2 R!H u0 {2,D} {4,S} 4 *3 H u0 {3,S} """, kinetics = None, @@ -397,7 +399,7 @@ """ 1 *1 R!H u1 {2,S} 2 *4 Ct u0 {1,S} {3,T} -3 *2 Ct u0 {2,T} {4,S} +3 *2 R!H u0 {2,T} {4,S} 4 *3 H u0 {3,S} """, kinetics = None, @@ -410,7 +412,7 @@ """ 1 *1 R!H u1 {2,S} 2 *4 Cb u0 {1,S} {3,B} -3 *2 Cb u0 {2,B} {4,S} +3 *2 R!H u0 {2,B} {4,S} 4 *3 H u0 {3,S} """, kinetics = None, @@ -429,12 +431,13 @@ kinetics = None, ) + entry( index = 32, label = "R3H_DS", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} @@ -447,7 +450,7 @@ label = "R3H_TS", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} @@ -460,7 +463,7 @@ label = "R3H_BS", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} @@ -473,9 +476,9 @@ label = "R3H_BB", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} -3 *2 Cb u0 {2,B} {4,S} +3 *2 R!H u0 {2,B} {4,S} 4 *3 H u0 {3,S} """, kinetics = None, @@ -581,13 +584,13 @@ entry( index = 43, - label = "R4H_SSS_CsSCsCs", + label = "R4H_SSS_SCs", group = """ -1 *1 Cs u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Ss u0 {1,S} {3,S} 3 *5 Cs u0 {2,S} {4,S} -4 *2 Cs u0 {3,S} {5,S} +4 *2 R!H u0 {3,S} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -595,13 +598,13 @@ entry( index = 44, - label = "R4H_SSS_CsCsSCs", + label = "R4H_SSS_CsS", group = """ -1 *1 Cs u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Cs u0 {1,S} {3,S} 3 *5 Ss u0 {2,S} {4,S} -4 *2 Cs u0 {3,S} {5,S} +4 *2 R!H u0 {3,S} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -609,13 +612,13 @@ entry( index = 45, - label = "R4H_SSS_OOCsCs", + label = "R4H_SSS_OCs", group = """ -1 *1 Os u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Os u0 {1,S} {3,S} 3 *5 Cs u0 {2,S} {4,S} -4 *2 Cs u0 {3,S} {5,S} +4 *2 R!H u0 {3,S} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -623,13 +626,13 @@ entry( index = 46, - label = "R4H_SSS_OO(Cs/Cs)Cs", + label = "R4H_SSS_O(Cs)Cs", group = """ -1 *1 Os u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Os u0 {1,S} {3,S} 3 *5 Cs u0 {2,S} {4,S} {6,S} -4 *2 Cs u0 {3,S} {5,S} +4 *2 R!H u0 {3,S} {5,S} 5 *3 H u0 {4,S} 6 Cs u0 {3,S} """, @@ -638,13 +641,13 @@ entry( index = 47, - label = "R4H_SSS_OO(Cs/Cs/Cs)Cs", + label = "R4H_SSS_O(Cs)CsCs", group = """ -1 *1 Os u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Os u0 {1,S} {3,S} 3 *5 Cs u0 {2,S} {4,S} {6,S} {7,S} -4 *2 Cs u0 {3,S} {5,S} +4 *2 R!H u0 {3,S} {5,S} 5 *3 H u0 {4,S} 6 Cs u0 {3,S} 7 Cs u0 {3,S} @@ -652,26 +655,12 @@ kinetics = None, ) -entry( - index = 48, - label = "R4H_SSS_OOCsCd", - group = -""" -1 *1 Os u1 {2,S} -2 *4 Os u0 {1,S} {3,S} -3 *5 Cs u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,S} -5 *3 H u0 {4,S} -""", - kinetics = None, -) - entry( index = 49, label = "R4H_DSS", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} @@ -685,7 +674,7 @@ label = "R4H_TSS", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} @@ -699,7 +688,7 @@ label = "R4H_BSS", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} @@ -716,7 +705,7 @@ 1 *1 R!H u1 {2,[S,D,T,B]} 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *5 Cd u0 {2,S} {4,D} -4 *2 Cd u0 {3,D} {5,S} +4 *2 R!H u0 {3,D} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -730,7 +719,7 @@ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *5 Cd u0 {2,S} {4,D} -4 *2 Cd u0 {3,D} {5,S} +4 *2 R!H u0 {3,D} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -741,10 +730,10 @@ label = "R4H_DSD", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *5 Cd u0 {2,S} {4,D} -4 *2 Cd u0 {3,D} {5,S} +4 *2 R!H u0 {3,D} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -755,10 +744,10 @@ label = "R4H_TSD", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *5 Cd u0 {2,S} {4,D} -4 *2 Cd u0 {3,D} {5,S} +4 *2 R!H u0 {3,D} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -769,10 +758,10 @@ label = "R4H_BSD", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *5 Cd u0 {2,S} {4,D} -4 *2 Cd u0 {3,D} {5,S} +4 *2 R!H u0 {3,D} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -786,7 +775,7 @@ 1 *1 R!H u1 {2,[S,D,T,B]} 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *5 Ct u0 {2,S} {4,T} -4 *2 Ct u0 {3,T} {5,S} +4 *2 R!H u0 {3,T} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -800,7 +789,7 @@ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *5 Ct u0 {2,S} {4,T} -4 *2 Ct u0 {3,T} {5,S} +4 *2 R!H u0 {3,T} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -811,10 +800,10 @@ label = "R4H_DST", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *5 Ct u0 {2,S} {4,T} -4 *2 Ct u0 {3,T} {5,S} +4 *2 R!H u0 {3,T} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -825,10 +814,10 @@ label = "R4H_TST", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *5 Ct u0 {2,S} {4,T} -4 *2 Ct u0 {3,T} {5,S} +4 *2 R!H u0 {3,T} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -839,10 +828,10 @@ label = "R4H_BST", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *5 Ct u0 {2,S} {4,T} -4 *2 Ct u0 {3,T} {5,S} +4 *2 R!H u0 {3,T} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -856,7 +845,7 @@ 1 *1 R!H u1 {2,[S,D,T,B]} 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *5 Cb u0 {2,S} {4,B} -4 *2 Cb u0 {3,B} {5,S} +4 *2 R!H u0 {3,B} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -870,7 +859,7 @@ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *5 Cb u0 {2,S} {4,B} -4 *2 Cb u0 {3,B} {5,S} +4 *2 R!H u0 {3,B} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -881,10 +870,10 @@ label = "R4H_DSB", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *5 Cb u0 {2,S} {4,B} -4 *2 Cb u0 {3,B} {5,S} +4 *2 R!H u0 {3,B} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -895,10 +884,10 @@ label = "R4H_TSB", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *5 Cb u0 {2,S} {4,B} -4 *2 Cb u0 {3,B} {5,S} +4 *2 R!H u0 {3,B} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -909,10 +898,10 @@ label = "R4H_BSB", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *5 Cb u0 {2,S} {4,B} -4 *2 Cb u0 {3,B} {5,S} +4 *2 R!H u0 {3,B} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -982,7 +971,7 @@ 1 *1 R!H u1 {2,S} 2 *4 [Cb,Cd] u0 {1,S} {3,[D,B]} 3 *5 [Cbf,Cdd] u0 {2,[D,B]} {4,[D,B]} -4 *2 [Cb,Cd] u0 {3,[D,B]} {5,S} +4 *2 R!H u0 {3,[D,B]} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -996,7 +985,7 @@ 1 *1 R!H u1 {2,S} 2 *4 Cb u0 {1,S} {3,B} 3 *5 Cbf u0 {2,B} {4,B} -4 *2 Cb u0 {3,B} {5,S} +4 *2 R!H u0 {3,B} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, @@ -1007,7 +996,7 @@ label = "R4H_MMS", group = """ -1 *1 [Cb,Cd] u1 {2,[D,B]} +1 *1 R!H u1 {2,[D,B]} 2 *4 [Cbf,Cdd] u0 {1,[D,B]} {3,[D,B]} 3 *5 [Cb,Cd] u0 {2,[D,B]} {4,S} 4 *2 R!H u0 {3,S} {5,S} @@ -1021,7 +1010,7 @@ label = "R4H_BBS", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *5 Cb u0 {2,B} {4,S} 4 *2 R!H u0 {3,S} {5,S} @@ -1035,10 +1024,10 @@ label = "R4H_BBB", group = """ -1 *1 Cb u1 {2,B} {15,B} +1 *1 R!H u1 {2,B} {15,B} 2 *4 Cbf u0 {1,B} {3,B} {12,B} 3 *5 Cbf u0 {2,B} {4,B} {9,B} -4 *2 Cb u0 {3,B} {5,S} {6,B} +4 *2 R!H u0 {3,B} {5,S} {6,B} 5 *3 H u0 {4,S} 6 [Cb,Cbf] u0 {4,B} {7,B} 7 [Cb,Cbf] u0 {6,B} {8,B} @@ -1176,14 +1165,14 @@ entry( index = 82, - label = "R5H_CCCC_O", + label = "R5H_CCC", group = """ -1 *1 O u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 C u0 {1,S} {3,S} 3 *6 C u0 {2,S} {4,S} 4 *5 C u0 {3,S} {5,S} -5 *2 C u0 {4,S} {6,S} +5 *2 R!H u0 {4,S} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1191,14 +1180,14 @@ entry( index = 266, - label = "R5H_C(Od)CCC_O", + label = "R5H_CCC_O", group = """ -1 *1 O u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 C u0 {1,S} {3,S} 3 *6 C u0 {2,S} {4,S} 4 *5 C u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,S} {7,D} +5 *2 R!H u0 {4,S} {6,S} {7,D} 6 *3 H u0 {5,S} 7 Od u0 {5,D} """, @@ -1207,14 +1196,14 @@ entry( index = 267, - label = "R5H_CC(Od)CC_O", + label = "R5H_CC(Od)CC", group = """ -1 *1 O u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 C u0 {1,S} {3,S} 3 *6 C u0 {2,S} {4,S} 4 *5 CO u0 {3,S} {5,S} {7,D} -5 *2 C u0 {4,S} {6,S} +5 *2 R!H u0 {4,S} {6,S} 6 *3 H u0 {5,S} 7 Od u0 {4,D} """, @@ -1223,14 +1212,14 @@ entry( index = 268, - label = "R5H_CCC(Od)C_O", + label = "R5H_CCC(Od)C", group = """ -1 *1 O u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 C u0 {1,S} {3,S} 3 *6 CO u0 {2,S} {4,S} {7,D} 4 *5 C u0 {3,S} {5,S} -5 *2 C u0 {4,S} {6,S} +5 *2 R!H u0 {4,S} {6,S} 6 *3 H u0 {5,S} 7 Od u0 {3,D} """, @@ -1239,14 +1228,14 @@ entry( index = 269, - label = "R5H_CCCC(Od)_O", + label = "R5H_CCCC(Od)", group = """ -1 *1 O u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 CO u0 {1,S} {3,S} {7,D} 3 *6 C u0 {2,S} {4,S} 4 *5 C u0 {3,S} {5,S} -5 *2 C u0 {4,S} {6,S} +5 *2 R!H u0 {4,S} {6,S} 6 *3 H u0 {5,S} 7 Od u0 {2,D} """, @@ -1255,14 +1244,14 @@ entry( index = 83, - label = "R5H_SSSS_CsCsCsSCs", + label = "R5H_SSSS_CsCsS", group = """ -1 *1 Cs u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Cs u0 {1,S} {3,S} 3 *6 Cs u0 {2,S} {4,S} 4 *5 Ss u0 {3,S} {5,S} -5 *2 Cs u0 {4,S} {6,S} +5 *2 R!H u0 {4,S} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1270,14 +1259,14 @@ entry( index = 84, - label = "R5H_SSSS_OOCCC", + label = "R5H_SSSS_OCC", group = """ -1 *1 Os u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Os u0 {1,S} {3,S} 3 *6 Cs u0 {2,S} {4,S} 4 *5 Cs u0 {3,S} {5,S} -5 *2 Cs u0 {4,S} {6,S} +5 *2 R!H u0 {4,S} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1285,14 +1274,14 @@ entry( index = 85, - label = "R5H_SSSS_OO(Cs/Cs)Cs", + label = "R5H_SSSS_OCC_C", group = """ -1 *1 Os u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Os u0 {1,S} {3,S} 3 *6 Cs u0 {2,S} {4,S} {7,S} 4 *5 Cs u0 {3,S} {5,S} -5 *2 Cs u0 {4,S} {6,S} +5 *2 R!H u0 {4,S} {6,S} 6 *3 H u0 {5,S} 7 Cs u0 {3,S} """, @@ -1301,14 +1290,14 @@ entry( index = 86, - label = "R5H_SSSS_OO(Cs/Cs/Cs)Cs", + label = "R5H_SSSS_OCC_CC", group = """ -1 *1 Os u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Os u0 {1,S} {3,S} 3 *6 Cs u0 {2,S} {4,S} {7,S} {8,S} 4 *5 Cs u0 {3,S} {5,S} -5 *2 Cs u0 {4,S} {6,S} +5 *2 R!H u0 {4,S} {6,S} 6 *3 H u0 {5,S} 7 Cs u0 {3,S} 8 Cs u0 {3,S} @@ -1318,14 +1307,14 @@ entry( index = 87, - label = "R5H_SSSS_OOCs(Cs/Cs)", + label = "R5H_SSSS_OCs(Cs/Cs)", group = """ -1 *1 Os u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Os u0 {1,S} {3,S} 3 *6 Cs u0 {2,S} {4,S} 4 *5 Cs u0 {3,S} {5,S} {7,S} -5 *2 Cs u0 {4,S} {6,S} +5 *2 R!H u0 {4,S} {6,S} 6 *3 H u0 {5,S} 7 Cs u0 {4,S} """, @@ -1334,14 +1323,14 @@ entry( index = 88, - label = "R5H_SSSS_OOCs(Cs/Cs/Cs)", + label = "R5H_SSSS_OCs(Cs/Cs/Cs)", group = """ -1 *1 Os u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Os u0 {1,S} {3,S} 3 *6 Cs u0 {2,S} {4,S} 4 *5 Cs u0 {3,S} {5,S} {7,S} {8,S} -5 *2 Cs u0 {4,S} {6,S} +5 *2 R!H u0 {4,S} {6,S} 6 *3 H u0 {5,S} 7 Cs u0 {4,S} 8 Cs u0 {4,S} @@ -1358,7 +1347,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 Cd u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1373,7 +1362,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 Ct u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1388,7 +1377,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 Cb u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1399,7 +1388,7 @@ label = "R5H_DSSR", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} @@ -1414,7 +1403,7 @@ label = "R5H_DSSS", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} @@ -1429,11 +1418,11 @@ label = "R5H_DSSD", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 Cd u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1444,11 +1433,11 @@ label = "R5H_DSST", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 Ct u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1459,11 +1448,11 @@ label = "R5H_DSSB", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 Cb u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1474,7 +1463,7 @@ label = "R5H_TSSR", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} @@ -1489,7 +1478,7 @@ label = "R5H_TSSS", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} @@ -1504,11 +1493,11 @@ label = "R5H_TSSD", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 Cd u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1519,11 +1508,11 @@ label = "R5H_TSST", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 Ct u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1534,11 +1523,11 @@ label = "R5H_TSSB", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 Cb u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1549,7 +1538,7 @@ label = "R5H_BSSR", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} @@ -1564,7 +1553,7 @@ label = "R5H_BSSS", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} @@ -1579,11 +1568,11 @@ label = "R5H_BSSD", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 Cd u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1594,11 +1583,11 @@ label = "R5H_BSST", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 Ct u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1609,11 +1598,11 @@ label = "R5H_BSSB", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 Cb u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1654,7 +1643,7 @@ label = "R5H_DSMS", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,[D,T,B]} 4 *5 R!H u0 {3,[D,T,B]} {5,S} @@ -1669,7 +1658,7 @@ label = "R5H_TSMS", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,[D,T,B]} 4 *5 R!H u0 {3,[D,T,B]} {5,S} @@ -1684,7 +1673,7 @@ label = "R5H_BSMS", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,[D,T,B]} 4 *5 R!H u0 {3,[D,T,B]} {5,S} @@ -1733,7 +1722,7 @@ 2 *4 R!H u0 {1,S} {3,[D,T,B]} 3 *6 R!H u0 {2,[D,T,B]} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 Cd u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1748,7 +1737,7 @@ 2 *4 R!H u0 {1,S} {3,[D,T,B]} 3 *6 R!H u0 {2,[D,T,B]} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 Ct u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1763,7 +1752,7 @@ 2 *4 R!H u0 {1,S} {3,[D,T,B]} 3 *6 R!H u0 {2,[D,T,B]} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 Cb u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1774,7 +1763,7 @@ label = "R5H_BBSR", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} @@ -1789,7 +1778,7 @@ label = "R5H_BBSS", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 R!H u0 {3,S} {5,S} @@ -1804,11 +1793,11 @@ label = "R5H_BBSD", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 Cd u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1819,11 +1808,11 @@ label = "R5H_BBST", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 Ct u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1834,11 +1823,11 @@ label = "R5H_BBSB", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 Cb u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1853,7 +1842,7 @@ 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} -5 *2 Cb u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1868,7 +1857,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} -5 *2 Cb u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1879,11 +1868,11 @@ label = "R5H_DSBB", group = """ -1 *1 Cd u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} -5 *2 Cb u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1894,11 +1883,11 @@ label = "R5H_TSBB", group = """ -1 *1 Ct u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} -5 *2 Cb u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1909,11 +1898,11 @@ label = "R5H_BSBB", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} -5 *2 Cb u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, @@ -1943,7 +1932,7 @@ 2 *4 Cb u0 {1,S} {3,B} {16,B} 3 *6 Cbf u0 {2,B} {4,B} {13,B} 4 *5 Cbf u0 {3,B} {5,B} {10,B} -5 *2 Cb u0 {4,B} {6,S} {7,B} +5 *2 R!H u0 {4,B} {6,S} {7,B} 6 *3 H u0 {5,S} 7 [Cb,Cbf] u0 {5,B} {8,B} 8 [Cb,Cbf] u0 {7,B} {9,B} @@ -1964,7 +1953,7 @@ label = "R5H_BBBS", group = """ -1 *1 Cb u1 {2,B} {16,B} +1 *1 R!H u1 {2,B} {16,B} 2 *4 Cbf u0 {1,B} {3,B} {13,B} 3 *6 Cbf u0 {2,B} {4,B} {10,B} 4 *5 Cb u0 {3,B} {5,S} {7,B} @@ -1989,11 +1978,11 @@ label = "R5H_BBBB", group = """ -1 *1 Cb u1 {2,B} {19,B} +1 *1 R!H u1 {2,B} {19,B} 2 *4 Cbf u0 {1,B} {3,B} {16,B} 3 *6 Cbf u0 {2,B} {4,B} {13,B} 4 *5 Cbf u0 {3,B} {5,B} {10,B} -5 *2 Cb u0 {4,B} {6,S} {7,B} +5 *2 R!H u0 {4,B} {6,S} {7,B} 6 *3 H u0 {5,S} 7 [Cb,Cbf] u0 {5,B} {8,B} 8 [Cb,Cbf] u0 {7,B} {9,B} @@ -2161,12 +2150,12 @@ label = "R6H_SSSSS_OO", group = """ -1 *1 Os u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Os u0 {1,S} {3,S} 3 *6 Cs u0 {2,S} {4,S} 4 *7 Cs u0 {3,S} {5,S} 5 *5 Cs u0 {4,S} {6,S} -6 *2 Cs u0 {5,S} {7,S} +6 *2 R!H u0 {5,S} {7,S} 7 *3 H u0 {6,S} """, kinetics = None, @@ -2177,12 +2166,12 @@ label = "R6H_SSSSS_OO(Cs/Cs)Cs", group = """ -1 *1 Os u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Os u0 {1,S} {3,S} 3 *6 Cs u0 {2,S} {4,S} {8,S} 4 *7 Cs u0 {3,S} {5,S} 5 *5 Cs u0 {4,S} {6,S} -6 *2 Cs u0 {5,S} {7,S} +6 *2 R!H u0 {5,S} {7,S} 7 *3 H u0 {6,S} 8 Cs u0 {3,S} """, @@ -2194,12 +2183,12 @@ label = "R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs)", group = """ -1 *1 Os u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Os u0 {1,S} {3,S} 3 *6 Cs u0 {2,S} {4,S} {8,S} 4 *7 Cs u0 {3,S} {5,S} 5 *5 Cs u0 {4,S} {6,S} -6 *2 Cs u0 {5,S} {7,S} {9,S} +6 *2 R!H u0 {5,S} {7,S} {9,S} 7 *3 H u0 {6,S} 8 Cs u0 {3,S} 9 Cs u0 {6,S} @@ -2212,12 +2201,12 @@ label = "R6H_SSSSS_OOCCC(Cs/Cs)", group = """ -1 *1 Os u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Os u0 {1,S} {3,S} 3 *6 Cs u0 {2,S} {4,S} 4 *7 Cs u0 {3,S} {5,S} 5 *5 Cs u0 {4,S} {6,S} -6 *2 Cs u0 {5,S} {7,S} {8,S} +6 *2 R!H u0 {5,S} {7,S} {8,S} 7 *3 H u0 {6,S} 8 Cs u0 {6,S} """, @@ -2601,7 +2590,7 @@ label = "R6H_BBSRS", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *7 R!H u0 {3,S} {5,[S,D,T,B]} @@ -2617,7 +2606,7 @@ label = "R6H_BBSSM", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *7 R!H u0 {3,S} {5,S} @@ -2633,12 +2622,12 @@ label = "R6H_BBSBB", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *7 Cb u0 {3,S} {5,B} 5 *5 Cbf u0 {4,B} {6,B} -6 *2 Cb u0 {5,B} {7,S} +6 *2 R!H u0 {5,B} {7,S} 7 *3 H u0 {6,S} """, kinetics = None, @@ -2681,7 +2670,7 @@ label = "R6H_BBBSR", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cbf u0 {2,B} {4,B} 4 *7 Cb u0 {3,B} {5,S} @@ -2718,7 +2707,7 @@ 3 *6 Cb u0 {2,S} {4,B} 4 *7 Cbf u0 {3,B} {5,B} 5 *5 Cbf u0 {4,B} {6,B} -6 *2 Cb u0 {5,B} {7,S} +6 *2 R!H u0 {5,B} {7,S} 7 *3 H u0 {6,S} """, kinetics = None, @@ -2734,7 +2723,7 @@ 3 *6 Cbf u0 {2,B} {4,B} 4 *7 Cbf u0 {3,B} {5,B} 5 *5 Cbf u0 {4,B} {6,B} -6 *2 Cb u0 {5,B} {7,S} +6 *2 R!H u0 {5,B} {7,S} 7 *3 H u0 {6,S} """, kinetics = None, @@ -2745,7 +2734,7 @@ label = "R6H_BBBBS", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cbf u0 {2,B} {4,B} 4 *7 Cbf u0 {3,B} {5,B} @@ -2761,12 +2750,12 @@ label = "R6H_BBBBB", group = """ -1 *1 Cb u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cbf u0 {2,B} {4,B} 4 *7 Cbf u0 {3,B} {5,B} 5 *5 Cbf u0 {4,B} {6,B} -6 *2 Cb u0 {5,B} {7,S} +6 *2 R!H u0 {5,B} {7,S} 7 *3 H u0 {6,S} """, kinetics = None, @@ -2896,7 +2885,7 @@ label = "R7H_OOCs4", group = """ -1 *1 Os u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Os u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} @@ -2913,7 +2902,7 @@ label = "R7H_OOCCCC(Cs/Cs)", group = """ -1 *1 Os u1 {2,S} +1 *1 R!H u1 {2,S} 2 *4 Os u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} @@ -3017,7 +3006,7 @@ group = """ 1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} +2 Ct u0 {1,T} """, kinetics = None, ) @@ -3028,7 +3017,7 @@ group = """ 1 *1 Cb u1 {2,B} -2 *4 [Cb,Cbf] u0 {1,B} +2 [Cb,Cbf] u0 {1,B} """, kinetics = None, ) @@ -3925,7 +3914,7 @@ L4: R3H_SR L5: R3H_SS L6: R3H_SS_2Cd - L6: R3H_SS_OOCs + L6: R3H_SS_O L6: R3H_SS_Cs L6: R3H_SS_S L6: R3H_SS_12cy3 @@ -3951,12 +3940,11 @@ L4: R4H_RSR L5: R4H_RSS L6: R4H_SSS - L7: R4H_SSS_CsSCsCs - L7: R4H_SSS_CsCsSCs - L7: R4H_SSS_OOCsCs - L8: R4H_SSS_OO(Cs/Cs)Cs - L9: R4H_SSS_OO(Cs/Cs/Cs)Cs - L7: R4H_SSS_OOCsCd + L7: R4H_SSS_SCs + L7: R4H_SSS_CsS + L7: R4H_SSS_OCs + L8: R4H_SSS_O(Cs)Cs + L9: R4H_SSS_O(Cs)CsCs L6: R4H_DSS L6: R4H_TSS L6: R4H_BSS @@ -3992,17 +3980,17 @@ L4: R5H_RSSR L5: R5H_SSSR L6: R5H_SSSS - L7: R5H_CCCC_O - L8: R5H_C(Od)CCC_O - L8: R5H_CC(Od)CC_O - L8: R5H_CCC(Od)C_O - L8: R5H_CCCC(Od)_O - L7: R5H_SSSS_CsCsCsSCs - L7: R5H_SSSS_OOCCC - L8: R5H_SSSS_OO(Cs/Cs)Cs - L9: R5H_SSSS_OO(Cs/Cs/Cs)Cs - L8: R5H_SSSS_OOCs(Cs/Cs) - L9: R5H_SSSS_OOCs(Cs/Cs/Cs) + L7: R5H_CCC + L8: R5H_CCC_O + L8: R5H_CC(Od)CC + L8: R5H_CCC(Od)C + L8: R5H_CCCC(Od) + L7: R5H_SSSS_CsCsS + L7: R5H_SSSS_OCC + L8: R5H_SSSS_OCC_C + L9: R5H_SSSS_OCC_CC + L8: R5H_SSSS_OCs(Cs/Cs) + L9: R5H_SSSS_OCs(Cs/Cs/Cs) L6: R5H_SSSD L6: R5H_SSST L6: R5H_SSSB diff --git a/input/kinetics/families/intra_H_migration/groupsTest.py b/input/kinetics/families/intra_H_migration/groupsTest.py new file mode 100644 index 0000000000..37f2cc012a --- /dev/null +++ b/input/kinetics/families/intra_H_migration/groupsTest.py @@ -0,0 +1,427 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "intra_H_migration/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["RnH"], products=["RnH"], ownReverse=True) + +recipe(actions=[ + ['BREAK_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*1', 1, '*3'], + ['GAIN_RADICAL', '*2', '1'], + ['LOSE_RADICAL', '*1', '1'], +]) + +entry( + index = 1, + label = "RnH", + group = "OR{R2Hall, R3Hall, R4Hall, R5Hall, R6Hall, R7Hall}", + kinetics = None, +) + +entry( + index = 2, + label = "Y_rad_out", + group = +""" +1 *1 R!H u1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "XH_out", + group = +""" +1 *2 R!H u0 {2,S} +2 *3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 74, + label = "R5Hall", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *2 R!H u0 {4,[S,D,T,B]} {6,S} +6 *3 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 75, + label = "R5HJ_1", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u1 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *2 R!H u0 {4,[S,D,T,B]} {6,S} +6 *3 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 76, + label = "R5HJ_2", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H u1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *2 R!H u0 {4,[S,D,T,B]} {6,S} +6 *3 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 77, + label = "R5HJ_3", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H u1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *2 R!H u0 {4,[S,D,T,B]} {6,S} +6 *3 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 78, + label = "R5H", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *2 R!H u0 {4,[S,D,T,B]} {6,S} +6 *3 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 131, + label = "R6Hall", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *2 R!H u0 {5,[S,D,T,B]} {7,S} +7 *3 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 132, + label = "R6HJ_1", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u1 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *2 R!H u0 {5,[S,D,T,B]} {7,S} +7 *3 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 133, + label = "R6HJ_2", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H u1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *2 R!H u0 {5,[S,D,T,B]} {7,S} +7 *3 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 134, + label = "R6HJ_3", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H u1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *2 R!H u0 {5,[S,D,T,B]} {7,S} +7 *3 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 135, + label = "R6HJ_4", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H u1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *2 R!H u0 {5,[S,D,T,B]} {7,S} +7 *3 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 136, + label = "R6H", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *2 R!H u0 {5,[S,D,T,B]} {7,S} +7 *3 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 188, + label = "O_rad_out", + group = +""" +1 *1 O u1 +""", + kinetics = None, +) + +entry( + index = 190, + label = "Cd_rad_out", + group = +""" +1 *1 Cd u1 +""", + kinetics = None, +) + +entry( + index = 199, + label = "C_rad_out_single", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 219, + label = "O_H_out", + group = +""" +1 *2 O u0 {2,S} +2 *3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 223, + label = "Cd_H_out_double", + group = +""" +1 *2 Cd u0 {2,S} {3,D} +2 *3 H u0 {1,S} +3 [Cd,Cdd,O] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 226, + label = "Cd_H_out_single", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 230, + label = "Cs_H_out", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: RnH + L2: R5Hall + L3: R5HJ_1 + L3: R5HJ_2 + L3: R5HJ_3 + L3: R5H + L2: R6Hall + L3: R6HJ_1 + L3: R6HJ_2 + L3: R6HJ_3 + L3: R6HJ_4 + L3: R6H +L1: Y_rad_out + L2: O_rad_out + L2: Cd_rad_out + L2: C_rad_out_single +L1: XH_out + L2: O_H_out + L2: Cd_H_out_double + L2: Cd_H_out_single + L2: Cs_H_out +""" +) + +forbidden( + label = "[CH2]C1=CC(C)CC=C1_1", + group = +""" +1 *5 C u0 {2,S} {3,S} {8,S} +2 *2 C u0 {1,S} {9,S} +3 C u0 {1,S} {4,S} +4 C u0 {3,S} {5,D} +5 C u0 {4,D} {6,S} +6 *4 C u0 {5,S} {7,S} {8,D} +7 *1 C u1 {6,S} +8 *6 C u0 {1,S} {6,D} +9 *3 H u0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "[CH2]C1=CC(C)CC=C1_2", + group = +""" +1 *5 C u0 {2,S} {3,S} {8,S} +2 C u0 {1,S} +3 *2 C u0 {1,S} {4,S} {9,S} +4 C u0 {3,S} {5,D} +5 C u0 {4,D} {6,S} +6 *4 C u0 {5,S} {7,S} {8,D} +7 *1 C u1 {6,S} +8 *6 C u0 {1,S} {6,D} +9 *3 H u0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "[CH2]C1=CC(C)CC=C1_3", + group = +""" +1 C u0 {2,S} {3,S} {8,S} +2 C u0 {1,S} +3 *2 C u0 {1,S} {4,S} {9,S} +4 *5 C u0 {3,S} {5,D} +5 *6 C u0 {4,D} {6,S} +6 *4 C u0 {5,S} {7,S} {8,D} +7 *1 C u1 {6,S} +8 C u0 {1,S} {6,D} +9 *3 H u0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "bridged56_1243", + group = +""" +1 *1 C u1 {2,S} {6,S} +2 *4 C u0 {1,S} {3,S} {7,S} +3 *2 C u0 {2,S} {4,S} {8,S} +4 *5 C u0 {3,S} {5,S} +5 C u0 {4,S} {6,S} {7,S} +6 C u0 {1,S} {5,S} +7 C u0 {2,S} {5,S} +8 *3 H u0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "bridged56_1254", + group = +""" +1 *1 C u1 {2,S} {6,S} +2 *4 C u0 {1,S} {3,S} {7,S} +3 C u0 {2,S} {4,S} +4 *2 C u0 {3,S} {5,S} {8,S} +5 *5 C u0 {4,S} {6,S} {7,S} +6 C u0 {1,S} {5,S} +7 C u0 {2,S} {5,S} +8 *3 H u0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + + diff --git a/input/kinetics/families/intra_H_migration/rules.py b/input/kinetics/families/intra_H_migration/rules.py index a842900de2..b06e1d0843 100644 --- a/input/kinetics/families/intra_H_migration/rules.py +++ b/input/kinetics/families/intra_H_migration/rules.py @@ -3516,7 +3516,7 @@ entry( index = 798, - label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_2H", + label = "R3H_SS_O;O_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( A = (4.71e+08, 's^-1'), n = 1.45, @@ -3535,7 +3535,7 @@ entry( index = 799, - label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_H/NonDeC", + label = "R3H_SS_O;O_rad_out;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( A = (6.66e+08, 's^-1'), n = 1.28, @@ -3554,7 +3554,7 @@ entry( index = 800, - label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_H/(NonDeC/Cs)", + label = "R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs)", kinetics = ArrheniusEP( A = (2.43e+09, 's^-1'), n = 1.17, @@ -3573,7 +3573,7 @@ entry( index = 801, - label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs)", + label = "R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs)", kinetics = ArrheniusEP( A = (1.07e+10, 's^-1'), n = 0.98, @@ -3592,7 +3592,7 @@ entry( index = 802, - label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs/Cs)", + label = "R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs/Cs)", kinetics = ArrheniusEP( A = (6.62e+09, 's^-1'), n = 1.04, @@ -3611,7 +3611,7 @@ entry( index = 803, - label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_Cs2", + label = "R3H_SS_O;O_rad_out;Cs_H_out_Cs2", kinetics = ArrheniusEP( A = (4.97e+09, 's^-1'), n = 1.01, @@ -3630,7 +3630,7 @@ entry( index = 804, - label = "R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_2H", + label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( A = (1.99e+11, 's^-1'), n = 0.15, @@ -3649,7 +3649,7 @@ entry( index = 805, - label = "R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_2H", + label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( A = (6.38e+08, 's^-1'), n = 1.06, @@ -3668,7 +3668,7 @@ entry( index = 806, - label = "R4H_SSS_OO(Cs/Cs/Cs)Cs;O_rad_out;Cs_H_out_2H", + label = "R4H_SSS_O(Cs)CsCs;O_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( A = (5.06e+08, 's^-1'), n = 1.2, @@ -3687,7 +3687,7 @@ entry( index = 807, - label = "R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_H/NonDeC", + label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( A = (2e+08, 's^-1'), n = 1.1, @@ -3701,7 +3701,7 @@ entry( index = 808, - label = "R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_H/NonDeC", + label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( A = (9.81e+08, 's^-1'), n = 0.88, @@ -3715,7 +3715,7 @@ entry( index = 809, - label = "R4H_SSS_OO(Cs/Cs/Cs)Cs;O_rad_out;Cs_H_out_H/NonDeC", + label = "R4H_SSS_O(Cs)CsCs;O_rad_out;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( A = (3.53e+09, 's^-1'), n = 0.69, @@ -3729,7 +3729,7 @@ entry( index = 810, - label = "R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_Cs2", + label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_Cs2", kinetics = ArrheniusEP( A = (2.64e+09, 's^-1'), n = 0.78, @@ -3743,7 +3743,7 @@ entry( index = 811, - label = "R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_Cs2", + label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_Cs2", kinetics = ArrheniusEP( A = (9.25e+09, 's^-1'), n = 0.57, @@ -3757,7 +3757,7 @@ entry( index = 812, - label = "R4H_SSS_OO(Cs/Cs/Cs)Cs;O_rad_out;Cs_H_out_Cs2", + label = "R4H_SSS_O(Cs)CsCs;O_rad_out;Cs_H_out_Cs2", kinetics = ArrheniusEP( A = (4.87e+10, 's^-1'), n = 0.35, @@ -3771,7 +3771,7 @@ entry( index = 813, - label = "R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_2H", + label = "R5H_SSSS_OCC;O_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( A = (1.69e+06, 's^-1'), n = 1.55, @@ -3790,7 +3790,7 @@ entry( index = 814, - label = "R5H_SSSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_2H", + label = "R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( A = (6.78e+06, 's^-1'), n = 1.35, @@ -3809,7 +3809,7 @@ entry( index = 815, - label = "R5H_SSSS_OO(Cs/Cs/Cs)Cs;O_rad_out;Cs_H_out_2H", + label = "R5H_SSSS_OCC_CC;O_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( A = (4.35e+07, 's^-1'), n = 1.12, @@ -3828,7 +3828,7 @@ entry( index = 816, - label = "R5H_SSSS_OOCs(Cs/Cs);O_rad_out;Cs_H_out_2H", + label = "R5H_SSSS_OCs(Cs/Cs);O_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( A = (1.41e+07, 's^-1'), n = 1.32, @@ -3847,7 +3847,7 @@ entry( index = 817, - label = "R5H_SSSS_OOCs(Cs/Cs/Cs);O_rad_out;Cs_H_out_2H", + label = "R5H_SSSS_OCs(Cs/Cs/Cs);O_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( A = (1.09e+08, 's^-1'), n = 1.23, @@ -3866,7 +3866,7 @@ entry( index = 818, - label = "R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_H/NonDeC", + label = "R5H_SSSS_OCC;O_rad_out;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( A = (8.94e+06, 's^-1'), n = 1.26, @@ -3885,7 +3885,7 @@ entry( index = 819, - label = "R5H_SSSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_H/NonDeC", + label = "R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( A = (3.38e+10, 's^-1'), n = 0.21, @@ -3904,7 +3904,7 @@ entry( index = 820, - label = "R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_Cs2", + label = "R5H_SSSS_OCC;O_rad_out;Cs_H_out_Cs2", kinetics = ArrheniusEP( A = (3.174e+08, 's^-1'), n = 1.15, @@ -4036,7 +4036,7 @@ entry( index = 850, - label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_H/NonDeO", + label = "R3H_SS_O;O_rad_out;Cs_H_out_H/NonDeO", kinetics = ArrheniusEP( A = (3e+08, 's^-1'), n = 1.23, @@ -4055,7 +4055,7 @@ entry( index = 851, - label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_NDMustO", + label = "R3H_SS_O;O_rad_out;Cs_H_out_NDMustO", kinetics = ArrheniusEP( A = (3e+08, 's^-1'), n = 1.23, @@ -4074,7 +4074,7 @@ entry( index = 852, - label = "R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_H/NonDeO", + label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_H/NonDeO", kinetics = ArrheniusEP( A = (1.61e+08, 's^-1'), n = 1.09, @@ -4093,7 +4093,7 @@ entry( index = 855, - label = "R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_NDMustO", + label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_NDMustO", kinetics = ArrheniusEP( A = (5.29e+09, 's^-1'), n = 0.75, @@ -4112,7 +4112,7 @@ entry( index = 855, - label = "R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_H/NonDeO", + label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_H/NonDeO", kinetics = ArrheniusEP( A = (9.2e+08, 's^-1'), n = 0.82, @@ -4127,7 +4127,7 @@ entry( index = 856, - label = "R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_NDMustO", + label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_NDMustO", kinetics = ArrheniusEP( A = (1.18e+11, 's^-1'), n = 0.51, @@ -4146,7 +4146,7 @@ entry( index = 858, - label = "R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_H/NonDeO", + label = "R5H_SSSS_OCC;O_rad_out;Cs_H_out_H/NonDeO", kinetics = ArrheniusEP( A = (11500, 's^-1'), n = 2.11, @@ -4165,7 +4165,7 @@ entry( index = 863, - label = "R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_NDMustO", + label = "R5H_SSSS_OCC;O_rad_out;Cs_H_out_NDMustO", kinetics = ArrheniusEP( A = (1.9e+07, 's^-1'), n = 1.1, @@ -4184,7 +4184,7 @@ entry( index = 864, - label = "R5H_SSSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_H/NonDeO", + label = "R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeO", kinetics = ArrheniusEP( A = (2.29e+08, 's^-1'), n = 1.12, @@ -4203,7 +4203,7 @@ entry( index = 865, - label = "R5H_SSSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_NDMustO", + label = "R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_NDMustO", kinetics = ArrheniusEP( A = (1.17e+11, 's^-1'), n = 0.43, @@ -4467,7 +4467,7 @@ entry( index = 878, - label = "R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/H", + label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_OOH/H", kinetics = ArrheniusEP( A = (2.47e+12, 's^-1'), n = -0.24, @@ -4482,7 +4482,7 @@ entry( index = 879, - label = "R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/Cs", + label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_OOH/Cs", kinetics = ArrheniusEP( A = (2.76e+08, 's^-1'), n = 1.2, @@ -4497,7 +4497,7 @@ entry( index = 880, - label = "R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_OOH/H", + label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_OOH/H", kinetics = ArrheniusEP( A = (1.22e+07, 's^-1'), n = 1.6, @@ -4512,7 +4512,7 @@ entry( index = 881, - label = "R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_OOH/Cs", + label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_OOH/Cs", kinetics = ArrheniusEP( A = (1.75e+08, 's^-1'), n = 1.7, @@ -4527,7 +4527,7 @@ entry( index = 882, - label = "R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/H", + label = "R5H_SSSS_OCC;O_rad_out;Cs_H_out_OOH/H", kinetics = ArrheniusEP( A = (25900, 's^-1'), n = 1.9, @@ -4542,7 +4542,7 @@ entry( index = 883, - label = "R5H_SSSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_OOH/H", + label = "R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_OOH/H", kinetics = ArrheniusEP( A = (5490, 's^-1'), n = 2.4, @@ -4557,7 +4557,7 @@ entry( index = 884, - label = "R5H_SSSS_OOCs(Cs/Cs/Cs);O_rad_out;Cs_H_out_OOH/H", + label = "R5H_SSSS_OCs(Cs/Cs/Cs);O_rad_out;Cs_H_out_OOH/H", kinetics = ArrheniusEP( A = (6.5, 's^-1'), n = 3.6, @@ -4572,7 +4572,7 @@ entry( index = 885, - label = "R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/Cs", + label = "R5H_SSSS_OCC;O_rad_out;Cs_H_out_OOH/Cs", kinetics = ArrheniusEP( A = (57.9, 's^-1'), n = 2.9, @@ -4587,7 +4587,7 @@ entry( index = 886, - label = "R5H_SSSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_OOH/Cs", + label = "R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_OOH/Cs", kinetics = ArrheniusEP( A = (175, 's^-1'), n = 3.1, @@ -4692,7 +4692,7 @@ entry( index = 893, - label = "R5H_CCCC_O;O_rad_out;Cs_H_out_2H", + label = "R5H_CCC;O_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( A = (4e+10, 's^-1'), n = 0, @@ -4707,7 +4707,7 @@ entry( index = 894, - label = "R5H_CCCC_O;O_rad_out;Cs_H_out_H/NonDeC", + label = "R5H_CCC;O_rad_out;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( A = (4e+10, 's^-1'), n = 0, @@ -4722,7 +4722,7 @@ entry( index = 895, - label = "R5H_CCCC_O;O_rad_out;Cs_H_out", + label = "R5H_CCC;O_rad_out;Cs_H_out", kinetics = ArrheniusEP( A = (4e+10, 's^-1'), n = 0, @@ -4902,7 +4902,7 @@ entry( index = 1001, - label = "R4H_SSS_CsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", + label = "R4H_SSS_CsS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( A = (0.00114, 's^-1'), n = 3.95, @@ -4917,7 +4917,7 @@ entry( index = 1002, - label = "R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", + label = "R5H_SSSS_CsCsS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( A = (0.0282, 's^-1'), n = 3.28, @@ -5082,7 +5082,7 @@ entry( index = 1012, - label = "R5H_CCCC_O;O_rad_out;Cs_H_out_2H", + label = "R5H_CCC;O_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( A = (20700, 's^-1'), n = 1.78, @@ -5427,7 +5427,7 @@ entry( index = 1036, - label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_H/Cd", + label = "R3H_SS_O;O_rad_out;Cs_H_out_H/Cd", kinetics = ArrheniusEP( A = (1.66e+07, 's^-1'), n = 1.69, @@ -5442,7 +5442,7 @@ entry( index = 1037, - label = "R4H_SSS_OOCsCd;O_rad_out;Cd_H_out_doubleC", + label = "R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC", kinetics = ArrheniusEP( A = (274, 's^-1'), n = 3.09, diff --git a/input/kinetics/families/intra_H_migration/rulesTest.py b/input/kinetics/families/intra_H_migration/rulesTest.py new file mode 100644 index 0000000000..d5c3b402c6 --- /dev/null +++ b/input/kinetics/families/intra_H_migration/rulesTest.py @@ -0,0 +1,44 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "intra_H_migration/rules" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 614, + label = "RnH;Y_rad_out;XH_out", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""default""", +) + +entry( + index = 615, + label = "R2H_S;C_rad_out_single;Cs_H_out", + kinetics = ArrheniusEP( + A = (5.48e+08, 's^-1'), + n = 1.62, + alpha = 0, + E0 = (38.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + longDesc = +u""" +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked by Paul Green. +""", +) diff --git a/input/kinetics/families/intra_OH_migration/groups.py b/input/kinetics/families/intra_OH_migration/groups.py index 2633caeb7c..a8a08302e9 100644 --- a/input/kinetics/families/intra_OH_migration/groups.py +++ b/input/kinetics/families/intra_OH_migration/groups.py @@ -18,6 +18,8 @@ ['LOSE_RADICAL', '*1', '1'], ]) +boundaryAtoms = ["*1", "*2"] + entry( index = 1, label = "RnOOH", @@ -40,10 +42,10 @@ label = "ROOH", group = """ -1 *1 [Cd,Cs,Sid,Sis,N] u1 {2,S} -2 *2 O u0 {1,S} {3,S} -3 *3 O u0 {2,S} {4,S} -4 H u0 {3,S} +1 *1 [C,Sid,Sis,N] u1 {2,S} +2 *2 O u0 {1,S} {3,S} +3 *3 O u0 {2,S} {4,S} +4 H u0 {3,S} """, kinetics = None, ) @@ -53,7 +55,7 @@ label = "R2OOH", group = """ -1 *1 [Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} +1 *1 [C,Sid,Sis,N] u1 {2,[S,D]} 2 *4 [Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,S} 3 *2 O u0 {2,S} {4,S} 4 *3 O u0 {3,S} {5,S} @@ -67,11 +69,11 @@ label = "R2OOH_S", group = """ -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 H u0 {4,S} +1 *1 [C,Sid,Sis,N] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 O u0 {3,S} {5,S} +5 H u0 {4,S} """, kinetics = None, ) @@ -81,11 +83,11 @@ label = "R2OOH_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 H u0 {4,S} +1 *1 [C,Sid,Sis,N] u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 O u0 {3,S} {5,S} +5 H u0 {4,S} """, kinetics = None, ) @@ -95,9 +97,9 @@ label = "R3OOH", group = """ -1 *1 [Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} +1 *1 [C,Sid,Sis,N] u1 {2,[S,D]} 2 *4 [Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 [Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,S} +3 *5 [Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,S} 4 *2 O u0 {3,S} {5,S} 5 *3 O u0 {4,S} {6,S} 6 H u0 {5,S} @@ -110,12 +112,12 @@ label = "R3OOH_SS", group = """ -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 [Cd,Cs] u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 H u0 {5,S} +1 *1 [C,Sid,Sis,N] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *5 [Cd,Cs] u0 {2,S} {4,S} +4 *2 O u0 {3,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 H u0 {5,S} """, kinetics = None, ) @@ -125,12 +127,12 @@ label = "R3OOH_SD", group = """ -1 *1 [Cd,Cs] u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 H u0 {5,S} +1 *1 [C,Sid,Sis,N] u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 O u0 {3,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 H u0 {5,S} """, kinetics = None, ) @@ -140,12 +142,12 @@ label = "R3OOH_DS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 [Cd,Cs] u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 H u0 {5,S} +1 *1 [C,Sid,Sis,N] u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 [Cd,Cs] u0 {2,S} {4,S} +4 *2 O u0 {3,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 H u0 {5,S} """, kinetics = None, ) @@ -155,10 +157,10 @@ label = "R4OOH", group = """ -1 *1 [Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} +1 *1 [C,Sid,Sis,N] u1 {2,[S,D]} 2 *4 [Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 [Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} -4 [Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,S} +3 *6 [Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} +4 *5 [Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,S} 5 *2 O u0 {4,S} {6,S} 6 *3 O u0 {5,S} {7,S} 7 H u0 {6,S} @@ -171,13 +173,13 @@ label = "R4OOH_SSS", group = """ -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 [Cd,Cs] u0 {2,S} {4,S} -4 [Cd,Cs] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} +1 *1 [C,Sid,Sis,N] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 [Cd,Cs] u0 {2,S} {4,S} +4 *5 [Cd,Cs] u0 {3,S} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 H u0 {6,S} """, kinetics = None, ) @@ -187,13 +189,13 @@ label = "R4OOH_SSD", group = """ -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} +1 *1 [C,Sid,Sis,N] u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *5 Cd u0 {3,D} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 H u0 {6,S} """, kinetics = None, ) @@ -203,13 +205,13 @@ label = "R4OOH_SDS", group = """ -1 *1 [Cd,Cs] u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 [Cd,Cs] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} +1 *1 [C,Sid,Sis,N] u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *6 Cd u0 {2,D} {4,S} +4 *5 [Cd,Cs] u0 {3,S} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 H u0 {6,S} """, kinetics = None, ) @@ -219,13 +221,13 @@ label = "R4OOH_DSS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 [Cd,Cs] u0 {2,S} {4,S} -4 [Cd,Cs] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} +1 *1 [C,Sid,Sis,N] u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Cs] u0 {2,S} {4,S} +4 *5 [Cd,Cs] u0 {3,S} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 H u0 {6,S} """, kinetics = None, ) @@ -235,13 +237,13 @@ label = "R4OOH_DSD", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} +1 *1 [C,Sid,Sis,N] u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *5 Cd u0 {3,D} {5,S} +5 *2 O u0 {4,S} {6,S} +6 *3 O u0 {5,S} {7,S} +7 H u0 {6,S} """, kinetics = None, ) diff --git a/input/kinetics/families/intra_substitutionCS_cyclization/groups.py b/input/kinetics/families/intra_substitutionCS_cyclization/groups.py index 0d91b1301b..adae6b1695 100644 --- a/input/kinetics/families/intra_substitutionCS_cyclization/groups.py +++ b/input/kinetics/families/intra_substitutionCS_cyclization/groups.py @@ -18,6 +18,8 @@ ['LOSE_RADICAL', '*3', '1'], ]) +boundaryAtoms = ["*1", "*3"] + entry( index = 1, label = "XSYJ", @@ -81,7 +83,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 R u0 {1,S} +2 R u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -105,8 +107,8 @@ """ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,S} -3 *1 Cs u0 {2,S} {4,S} -4 *2 Ss u0 {3,S} +3 *1 C u0 {2,S} {4,S} +4 *2 S u0 {3,S} """, kinetics = None, ) @@ -118,8 +120,8 @@ """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} -3 *1 Cs u0 {2,S} {4,S} -4 *2 Ss u0 {3,S} +3 *1 C u0 {2,S} {4,S} +4 *2 S u0 {3,S} """, kinetics = None, ) @@ -131,8 +133,8 @@ """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} -3 *1 Cs u0 {2,S} {4,S} -4 *2 Ss u0 {3,S} +3 *1 C u0 {2,S} {4,S} +4 *2 S u0 {3,S} """, kinetics = None, ) @@ -145,8 +147,8 @@ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} 3 *4 R!H u0 {2,[S,D]} {4,S} -4 *1 Cs u0 {3,S} {5,S} -5 *2 Ss u0 {4,S} +4 *1 C u0 {3,S} {5,S} +5 *2 S u0 {4,S} """, kinetics = None, ) @@ -159,8 +161,8 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} 3 *4 R!H u0 {2,S} {4,S} -4 *1 Cs u0 {3,S} {5,S} -5 *2 Ss u0 {4,S} +4 *1 C u0 {3,S} {5,S} +5 *2 S u0 {4,S} """, kinetics = None, ) @@ -173,8 +175,8 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} 3 *4 R!H u0 {2,S} {4,S} -4 *1 Cs u0 {3,S} {5,S} -5 *2 Ss u0 {4,S} +4 *1 C u0 {3,S} {5,S} +5 *2 S u0 {4,S} """, kinetics = None, ) @@ -187,8 +189,8 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} 3 *4 R!H u0 {2,D} {4,S} -4 *1 Cs u0 {3,S} {5,S} -5 *2 Ss u0 {4,S} +4 *1 C u0 {3,S} {5,S} +5 *2 S u0 {4,S} """, kinetics = None, ) @@ -201,8 +203,8 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} 3 *4 R!H u0 {2,D} {4,S} -4 *1 Cs u0 {3,S} {5,S} -5 *2 Ss u0 {4,S} +4 *1 C u0 {3,S} {5,S} +5 *2 S u0 {4,S} """, kinetics = None, ) @@ -216,8 +218,8 @@ 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!H u0 {3,[S,D]} {5,S} -5 *1 Cs u0 {4,S} {6,S} -6 *2 Ss u0 {5,S} +5 *1 C u0 {4,S} {6,S} +6 *2 S u0 {5,S} """, kinetics = None, ) @@ -231,8 +233,8 @@ 2 *5 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *4 R!H u0 {3,S} {5,S} -5 *1 Cs u0 {4,S} {6,S} -6 *2 Ss u0 {5,S} +5 *1 C u0 {4,S} {6,S} +6 *2 S u0 {5,S} """, kinetics = None, ) @@ -246,8 +248,8 @@ 2 *5 R!H u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *4 R!H u0 {3,S} {5,S} -5 *1 Cs u0 {4,S} {6,S} -6 *2 Ss u0 {5,S} +5 *1 C u0 {4,S} {6,S} +6 *2 S u0 {5,S} """, kinetics = None, ) @@ -261,8 +263,8 @@ 2 *5 R!H u0 {1,S} {3,D} 3 *6 R!H u0 {2,D} {4,S} 4 *4 R!H u0 {3,S} {5,S} -5 *1 Cs u0 {4,S} {6,S} -6 *2 Ss u0 {5,S} +5 *1 C u0 {4,S} {6,S} +6 *2 S u0 {5,S} """, kinetics = None, ) @@ -276,8 +278,8 @@ 2 *5 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,D} 4 *4 R!H u0 {3,D} {5,S} -5 *1 Cs u0 {4,S} {6,S} -6 *2 Ss u0 {5,S} +5 *1 C u0 {4,S} {6,S} +6 *2 S u0 {5,S} """, kinetics = None, ) @@ -291,8 +293,8 @@ 2 *5 R!H u0 {1,S} {3,D} 3 *6 R!H u0 {2,D} {4,D} 4 *4 R!H u0 {3,D} {5,S} -5 *1 Cs u0 {4,S} {6,S} -6 *2 Ss u0 {5,S} +5 *1 C u0 {4,S} {6,S} +6 *2 S u0 {5,S} """, kinetics = None, ) @@ -306,8 +308,8 @@ 2 *5 R!H u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,D} 4 *4 R!H u0 {3,D} {5,S} -5 *1 Cs u0 {4,S} {6,S} -6 *2 Ss u0 {5,S} +5 *1 C u0 {4,S} {6,S} +6 *2 S u0 {5,S} """, kinetics = None, ) @@ -321,8 +323,8 @@ 2 *5 R!H u0 {1,D} {3,D} 3 *6 R!H u0 {2,D} {4,S} 4 *4 R!H u0 {3,S} {5,S} -5 *1 Cs u0 {4,S} {6,S} -6 *2 Ss u0 {5,S} +5 *1 C u0 {4,S} {6,S} +6 *2 S u0 {5,S} """, kinetics = None, ) @@ -336,8 +338,8 @@ 2 *5 R!H u0 {1,D} {3,D} 3 *6 R!H u0 {2,D} {4,D} 4 *4 R!H u0 {3,D} {5,S} -5 *1 Cs u0 {4,S} {6,S} -6 *2 Ss u0 {5,S} +5 *1 C u0 {4,S} {6,S} +6 *2 S u0 {5,S} """, kinetics = None, ) @@ -352,8 +354,8 @@ 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!H u0 {4,[S,D]} {6,S} -6 *1 Cs u0 {5,S} {7,S} -7 *2 Ss u0 {6,S} +6 *1 C u0 {5,S} {7,S} +7 *2 S u0 {6,S} """, kinetics = None, ) @@ -369,8 +371,8 @@ 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!H u0 {5,[S,D]} {7,S} -7 *1 Cs u0 {6,S} {8,S} -8 *2 Ss u0 {7,S} +7 *1 C u0 {6,S} {8,S} +8 *2 S u0 {7,S} """, kinetics = None, ) @@ -388,7 +390,7 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 *5 C u0 {1,D} +2 C u0 {1,D} 3 R u0 {1,S} """, kinetics = None, @@ -400,7 +402,7 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 *5 C u0 {1,D} +2 C u0 {1,D} 3 H u0 {1,S} """, kinetics = None, @@ -412,7 +414,7 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 *5 C u0 {1,D} +2 C u0 {1,D} 3 Cs u0 {1,S} """, kinetics = None, @@ -424,7 +426,7 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 *5 C u0 {1,D} +2 C u0 {1,D} 3 Ss u0 {1,S} """, kinetics = None, @@ -436,93 +438,20 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 *5 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 30, - label = "CdsJ-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 R u0 {1,D} -3 *5 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 31, - label = "CdsJ_C-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 *5 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 32, - label = "CdsJ_C-Cs2", - group = -""" -1 *3 C u1 {2,D} {3,S} 2 C u0 {1,D} -3 *5 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 33, - label = "CdsJ_C-Ss2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 *5 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 34, - label = "CdsJ_C-Cd2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 *5 Cd u0 {1,S} {4,D} +3 Cd u0 {1,S} {4,D} 4 C u0 {3,D} """, kinetics = None, ) -entry( - index = 35, - label = "CdsJ_S-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 *5 R u0 {1,S} -""", - kinetics = None, -) - entry( index = 36, label = "CsJ", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 R u0 {1,S} +2 R u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -535,7 +464,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} +2 Cs u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -548,7 +477,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} +2 Cs u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -561,7 +490,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} +2 Cs u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -574,155 +503,13 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 41, - label = "CsJ-CsSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 42, - label = "CsJ-CsSsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 43, - label = "CsJ-CsCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} +2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 44, - label = "CsJ-CsOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 45, - label = "CsJ-CsOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 46, - label = "CsJ-CsCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 47, - label = "CsJ-CsOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 48, - label = "CsJ-CsCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 Cd u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, ) -entry( - index = 49, - label = "CsJ-CsOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 50, - label = "CsJ-CsCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 51, - label = "CsJ-CsTwoDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) entry( index = 52, @@ -730,7 +517,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} +2 Cd u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -743,7 +530,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} +2 Cd u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -756,7 +543,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -769,7 +556,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -782,7 +569,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Ss u0 {1,S} 4 H u0 {1,S} """, @@ -795,7 +582,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Ss u0 {1,S} 4 Ss u0 {1,S} """, @@ -808,124 +595,20 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Cs u0 {1,S} 4 Ss u0 {1,S} """, kinetics = None, ) -entry( - index = 59, - label = "CsJ-CdOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 60, - label = "CsJ-CdOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 61, - label = "CsJ-CdCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 62, - label = "CsJ-CdOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 63, - label = "CsJ-CdCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 64, - label = "CsJ-CdOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 65, - label = "CsJ-CdCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 66, - label = "CsJ-CdTwoDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - entry( index = 67, label = "CsJ-Ss", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} +2 Ss u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -938,7 +621,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} +2 Ss u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -951,7 +634,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -964,7 +647,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -977,7 +660,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Ss u0 {1,S} 4 H u0 {1,S} """, @@ -990,7 +673,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Ss u0 {1,S} 4 Ss u0 {1,S} """, @@ -1003,7 +686,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Cs u0 {1,S} 4 Ss u0 {1,S} """, @@ -1011,136 +694,45 @@ ) entry( - index = 74, - label = "CsJ-SsOneDe", + index = 81, + label = "SJ", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} +1 *3 S u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 75, - label = "CsJ-SsOneDeH", + index = 82, + label = "SsJ", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] 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-SsCdH", + index = 83, + label = "SsJ-Cs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} +1 *3 Ss u1 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 77, - label = "CsJ-SsOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 78, - label = "CsJ-SsCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 79, - label = "CsJ-SsOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 80, - label = "CsJ-SsCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 81, - label = "SJ", - group = -""" -1 *3 S u1 {2,S} -2 *5 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 82, - label = "SsJ", - group = -""" -1 *3 Ss u1 {2,S} -2 *5 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 83, - label = "SsJ-Cs", - group = -""" -1 *3 Ss u1 {2,S} -2 *5 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 84, - label = "SsJ-Ss", + index = 84, + label = "SsJ-Ss", group = """ 1 *3 Ss u1 {2,S} -2 *5 Ss u0 {1,S} +2 Ss u0 {1,S} """, kinetics = None, ) @@ -1151,7 +743,7 @@ group = """ 1 *3 Ss u1 {2,S} -2 *5 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) @@ -1162,800 +754,7 @@ group = """ 1 *3 Ss u1 {2,S} -2 *5 Cd u0 {1,S} {3,D} -3 C u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 87, - label = "CJ-3", - group = "OR{CsJ-3, CdsJ-3, CdsJ-3-2}", - kinetics = None, -) - -entry( - index = 88, - label = "CdsJ-3", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 89, - label = "CdsJ-3-H", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 90, - label = "CdsJ-3-Cs", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 91, - label = "CdsJ-3-Ss", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 92, - label = "CdsJ-3-Cd", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 93, - label = "CdsJ-3-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 R u0 {1,D} -3 *4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 94, - label = "CdsJ_C-3-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 *4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 95, - label = "CdsJ_C-3-Cs2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 *4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 96, - label = "CdsJ_C-3-Ss2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 *4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 97, - label = "CdsJ_C-3-Cd2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 *4 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 98, - label = "CdsJ_S-3-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 *4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 99, - label = "CsJ-3", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 100, - label = "CsJ-3-Cs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 101, - label = "CsJ-3-CsHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 102, - label = "CsJ-3-CsCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 103, - label = "CsJ-3-CsCsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 104, - label = "CsJ-3-CsSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 105, - label = "CsJ-3-CsSsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 106, - label = "CsJ-3-CsCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 107, - label = "CsJ-3-CsOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 108, - label = "CsJ-3-CsOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 109, - label = "CsJ-3-CsCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 110, - label = "CsJ-3-CsOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 111, - label = "CsJ-3-CsCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 112, - label = "CsJ-3-CsOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 113, - label = "CsJ-3-CsCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 114, - label = "CsJ-3-CsTwoDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 115, - label = "CsJ-3-Cd", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 116, - label = "CsJ-3-CdHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 117, - label = "CsJ-3-CdCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 118, - label = "CsJ-3-CdCsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 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} -2 *4 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 *4 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 *4 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 *4 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 *4 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", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 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 *4 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 *4 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 *4 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 *4 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 *4 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 130, - label = "CsJ-3-Ss", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 131, - label = "CsJ-3-SsHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 132, - label = "CsJ-3-SsCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 133, - label = "CsJ-3-SsCsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 134, - label = "CsJ-3-SsSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 135, - label = "CsJ-3-SsSsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 136, - label = "CsJ-3-SsCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 137, - label = "CsJ-3-SsOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 138, - label = "CsJ-3-SsOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 139, - label = "CsJ-3-SsCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 140, - label = "CsJ-3-SsOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 141, - label = "CsJ-3-SsCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 142, - label = "CsJ-3-SsOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 143, - label = "CsJ-3-SsCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 144, - label = "SJ-3", - group = -""" -1 *3 S u1 {2,S} -2 *4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 145, - label = "SsJ-3", - group = -""" -1 *3 Ss u1 {2,S} -2 *4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 146, - label = "SsJ-3-Cs", - group = -""" -1 *3 Ss u1 {2,S} -2 *4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 147, - label = "SsJ-3-Ss", - group = -""" -1 *3 Ss u1 {2,S} -2 *4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 148, - label = "SsJ-3-OneDe", - group = -""" -1 *3 Ss u1 {2,S} -2 *4 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 149, - label = "SsJ-3-Cd", - group = -""" -1 *3 Ss u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} +2 Cd u0 {1,S} {3,D} 3 C u0 {2,D} """, kinetics = None, @@ -1967,7 +766,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} +2 C u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -1980,7 +779,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} +2 C u0 {1,S} 3 [H,Cs,Os,Ss] u0 {1,S} 4 [H,Cs,Os,Ss] u0 {1,S} """, @@ -1993,7 +792,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} +2 C u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -2006,7 +805,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} +2 C u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -2019,7 +818,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} +2 C u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -2032,7 +831,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} +2 C u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [H,Cs,Os,Ss] u0 {1,S} """, @@ -2045,7 +844,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} +2 C u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} """, @@ -2058,7 +857,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 S u0 {1,S} +2 S u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -2071,7 +870,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 S u0 {1,S} +2 S u0 {1,S} 3 [H,Cs,Os,Ss] u0 {1,S} 4 [H,Cs,Os,Ss] u0 {1,S} """, @@ -2084,7 +883,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 S u0 {1,S} +2 S u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -2097,7 +896,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 S u0 {1,S} +2 S u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -2110,7 +909,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 S u0 {1,S} +2 S u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -2123,7 +922,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 S u0 {1,S} +2 S u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [H,Cs,Os,Ss] u0 {1,S} """, @@ -2136,7 +935,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 S u0 {1,S} +2 S u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} """, @@ -2216,28 +1015,11 @@ 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 @@ -2245,14 +1027,6 @@ 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 @@ -2260,82 +1034,13 @@ 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: C L2: Cs L3: C-RRR diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py index d3ebef4295..e06fc03dbd 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py @@ -18,6 +18,8 @@ ['LOSE_RADICAL', '*3', '1'], ]) +boundaryAtoms = ["*1", "*3"] + entry( index = 1, label = "XSYJ", @@ -212,7 +214,7 @@ entry( index = 16, label = "CJ", - group = "OR{CsJ, CdsJ, CdsJ-2}", + group = "OR{CsJ, CdsJ}", kinetics = None, ) @@ -222,7 +224,7 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} +2 C u0 {1,D} 3 R u0 {1,S} """, kinetics = None, @@ -234,7 +236,7 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} +2 C u0 {1,D} 3 H u0 {1,S} """, kinetics = None, @@ -246,7 +248,7 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} +2 C u0 {1,D} 3 Cs u0 {1,S} """, kinetics = None, @@ -258,7 +260,7 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} +2 C u0 {1,D} 3 Ss u0 {1,S} """, kinetics = None, @@ -270,81 +272,8 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 22, - label = "CdsJ-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 R u0 {1,D} -3 *4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 23, - label = "CdsJ_C-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 *4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 24, - label = "CdsJ_C-Cs2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 *4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 25, - label = "CdsJ_C-Ss2", - group = -""" -1 *3 C u1 {2,D} {3,S} 2 C u0 {1,D} -3 *4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 26, - label = "CdsJ_S-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 *4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 27, - label = "CdsJ_C-Cd2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 *4 Cd u0 {1,S} {4,D} +3 Cd u0 {1,S} {4,D} 4 C u0 {3,D} """, kinetics = None, @@ -356,7 +285,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 R u0 {1,S} +2 R u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -369,7 +298,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} +2 Cs u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -382,7 +311,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} +2 Cs u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -395,7 +324,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} +2 Cs u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -408,163 +337,20 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 33, - label = "CsJ-CsSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 34, - label = "CsJ-CsSsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 35, - label = "CsJ-CsCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} +2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 36, - label = "CsJ-CsOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 37, - label = "CsJ-CsOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 38, - label = "CsJ-CsCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 39, - label = "CsJ-CsOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 40, - label = "CsJ-CsCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Cd u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, ) -entry( - index = 41, - label = "CsJ-CsOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 42, - label = "CsJ-CsCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 43, - label = "CsJ-CsTwoDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - entry( index = 44, label = "CsJ-Cd", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -577,7 +363,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -590,7 +376,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -603,7 +389,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -616,7 +402,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Ss u0 {1,S} 4 H u0 {1,S} """, @@ -629,7 +415,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Ss u0 {1,S} 4 Ss u0 {1,S} """, @@ -642,124 +428,20 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Cs u0 {1,S} 4 Ss u0 {1,S} """, kinetics = None, ) -entry( - index = 51, - label = "CsJ-CdOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 52, - label = "CsJ-CdOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 53, - label = "CsJ-CdCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 54, - label = "CsJ-CdOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 55, - label = "CsJ-CdCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 56, - label = "CsJ-CdOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 57, - label = "CsJ-CdCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 58, - label = "CsJ-CdTwoDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - entry( index = 59, label = "CsJ-Ss", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -772,7 +454,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -785,7 +467,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -798,7 +480,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -811,7 +493,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Ss u0 {1,S} 4 H u0 {1,S} """, @@ -824,7 +506,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Ss u0 {1,S} 4 Ss u0 {1,S} """, @@ -837,111 +519,20 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Cs u0 {1,S} 4 Ss u0 {1,S} """, kinetics = None, ) -entry( - index = 66, - label = "CsJ-SsOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 67, - label = "CsJ-SsOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 68, - label = "CsJ-SsCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 69, - label = "CsJ-SsOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 70, - label = "CsJ-SsCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 71, - label = "CsJ-SsOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 72, - label = "CsJ-SsCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - entry( index = 73, label = "SJ", group = """ 1 *3 S u1 {2,S} -2 *4 R u0 {1,S} +2 R u0 {1,S} """, kinetics = None, ) @@ -952,7 +543,7 @@ group = """ 1 *3 Ss u1 {2,S} -2 *4 R u0 {1,S} +2 R u0 {1,S} """, kinetics = None, ) @@ -963,7 +554,7 @@ group = """ 1 *3 Ss u1 {2,S} -2 *4 Cs u0 {1,S} +2 Cs u0 {1,S} """, kinetics = None, ) @@ -974,7 +565,7 @@ group = """ 1 *3 Ss u1 {2,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} """, kinetics = None, ) @@ -985,7 +576,7 @@ group = """ 1 *3 Ss u1 {2,S} -2 *4 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) @@ -996,7 +587,7 @@ group = """ 1 *3 Ss u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} +2 Cd u0 {1,S} {3,D} 3 C u0 {2,D} """, kinetics = None, @@ -1014,9 +605,9 @@ label = "CdsJ-3", group = """ -1 *3 C u1 {2,D} {3,S} +1 C u0 {2,D} {3,S} 2 R u0 {1,D} -3 *2 Ss u0 {1,S} +3 *3 Ss u1 {1,S} """, kinetics = None, ) @@ -1026,8 +617,8 @@ label = "CsJ-3", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *2 Ss u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} +2 *3 Ss u1 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -1039,8 +630,8 @@ label = "CsJ-3-SsHH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *2 Ss u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} +2 *3 Ss u1 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -1052,8 +643,8 @@ label = "CsJ-3-SsCsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *2 Ss u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} +2 *3 Ss u1 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -1065,8 +656,8 @@ label = "CsJ-3-SsCsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *2 Ss u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} +2 *3 Ss u1 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -1078,8 +669,8 @@ label = "CsJ-3-SsSsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *2 Ss u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} +2 *3 Ss u1 {1,S} 3 Ss u0 {1,S} 4 H u0 {1,S} """, @@ -1091,8 +682,8 @@ label = "CsJ-3-SsSsSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *2 Ss u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} +2 *3 Ss u1 {1,S} 3 Ss u0 {1,S} 4 Ss u0 {1,S} """, @@ -1104,8 +695,8 @@ label = "CsJ-3-SsCsSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *2 Ss u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} +2 *3 Ss u1 {1,S} 3 Cs u0 {1,S} 4 Ss u0 {1,S} """, @@ -1117,8 +708,8 @@ label = "CsJ-3-SsOneDe", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *2 Ss u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} +2 *3 Ss u1 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [H,Cs,Os,Ss] u0 {1,S} """, @@ -1130,8 +721,8 @@ label = "CsJ-3-SsOneDeH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *2 Ss u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} +2 *3 Ss u1 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 H u0 {1,S} """, @@ -1143,8 +734,8 @@ label = "CsJ-3-SsCdH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *2 Ss u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} +2 *3 Ss u1 {1,S} 3 Cd u0 {1,S} 4 H u0 {1,S} """, @@ -1156,8 +747,8 @@ label = "CsJ-3-SsOneDeCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *2 Ss u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} +2 *3 Ss u1 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 Cs u0 {1,S} """, @@ -1169,8 +760,8 @@ label = "CsJ-3-SsCdCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *2 Ss u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} +2 *3 Ss u1 {1,S} 3 Cd u0 {1,S} 4 Cs u0 {1,S} """, @@ -1182,8 +773,8 @@ label = "CsJ-3-SsOneDeSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *2 Ss u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} +2 *3 Ss u1 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 Ss u0 {1,S} """, @@ -1195,8 +786,8 @@ label = "CsJ-3-SsCdSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *2 Ss u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} +2 *3 Ss u1 {1,S} 3 Cd u0 {1,S} 4 Ss u0 {1,S} """, @@ -1208,25 +799,14 @@ label = "CsJ-3-SsTwoDe", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *2 Ss u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} +2 *3 Ss u1 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) -entry( - index = 96, - label = "SJ-3", - group = -""" -1 *3 Ss u1 {2,S} -2 *2 Ss u0 {1,S} -""", - kinetics = None, -) - entry( index = 97, label = "Ct", @@ -1595,28 +1175,11 @@ 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 + L5: CsJ-CsCsCs L4: CsJ-Cd L5: CsJ-CdHH L5: CsJ-CdCsH @@ -1624,14 +1187,6 @@ 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 @@ -1639,13 +1194,6 @@ 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 @@ -1669,7 +1217,6 @@ L5: CsJ-3-SsOneDeSs L6: CsJ-3-SsCdSs L4: CsJ-3-SsTwoDe - L2: SJ-3 """ ) diff --git a/input/kinetics/families/intra_substitutionS_cyclization/groups.py b/input/kinetics/families/intra_substitutionS_cyclization/groups.py index 8b475658f3..71006010c9 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/groups.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/groups.py @@ -18,6 +18,8 @@ ['LOSE_RADICAL', '*3', '1'], ]) +boundaryAtoms = ["*1", "*3"] + entry( index = 1, label = "XSYJ", @@ -53,7 +55,7 @@ group = """ 1 *3 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,S} +2 *4 R u0 {1,[S,D]} {3,S} 3 *1 Ss u0 {2,S} {4,S} 4 *2 R u0 {3,S} """, @@ -66,7 +68,7 @@ group = """ 1 *3 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} +2 *4 R u0 {1,S} {3,S} 3 *1 Ss u0 {2,S} {4,S} 4 *2 R u0 {3,S} """, @@ -79,7 +81,7 @@ group = """ 1 *3 R!H u1 {2,D} -2 *4 R!H u0 {1,D} {3,S} +2 *4 R u0 {1,D} {3,S} 3 *1 Ss u0 {2,S} {4,S} 4 *2 R u0 {3,S} """, @@ -93,7 +95,7 @@ """ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} -3 *4 R!H u0 {2,[S,D]} {4,S} +3 *4 R u0 {2,[S,D]} {4,S} 4 *1 Ss u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, @@ -107,7 +109,7 @@ """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} -3 *4 R!H u0 {2,S} {4,S} +3 *4 R u0 {2,S} {4,S} 4 *1 Ss u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, @@ -121,7 +123,7 @@ """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} -3 *4 R!H u0 {2,S} {4,S} +3 *4 R u0 {2,S} {4,S} 4 *1 Ss u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, @@ -135,7 +137,7 @@ """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} -3 *4 R!H u0 {2,D} {4,S} +3 *4 R u0 {2,D} {4,S} 4 *1 Ss u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, @@ -149,7 +151,7 @@ """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} -3 *4 R!H u0 {2,D} {4,S} +3 *4 R u0 {2,D} {4,S} 4 *1 Ss u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, @@ -164,7 +166,7 @@ 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!H u0 {3,[S,D]} {5,S} +4 *4 R u0 {3,[S,D]} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -179,7 +181,7 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} -4 *4 R!H u0 {3,S} {5,S} +4 *4 R u0 {3,S} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -194,7 +196,7 @@ 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!H u0 {3,S} {5,S} +4 *4 R u0 {3,S} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -209,7 +211,7 @@ 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!H u0 {3,S} {5,S} +4 *4 R u0 {3,S} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -224,7 +226,7 @@ 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!H u0 {3,D} {5,S} +4 *4 R u0 {3,D} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -239,7 +241,7 @@ 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!H u0 {3,D} {5,S} +4 *4 R u0 {3,D} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -254,7 +256,7 @@ 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!H u0 {3,D} {5,S} +4 *4 R u0 {3,D} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -269,7 +271,7 @@ 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!H u0 {3,S} {5,S} +4 *4 R u0 {3,S} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -284,7 +286,7 @@ 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!H u0 {3,D} {5,S} +4 *4 R u0 {3,D} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -300,7 +302,7 @@ 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!H u0 {4,[S,D]} {6,S} +5 *4 R u0 {4,[S,D]} {6,S} 6 *1 Ss u0 {5,S} {7,S} 7 *2 R u0 {6,S} """, @@ -316,7 +318,7 @@ 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!H u0 {4,S} {6,S} +5 *4 R u0 {4,S} {6,S} 6 *1 Ss u0 {5,S} {7,S} 7 *2 R u0 {6,S} """, @@ -333,943 +335,101 @@ 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!H u0 {5,[S,D]} {7,S} +6 *4 R u0 {5,[S,D]} {7,S} 7 *1 Ss u0 {6,S} {8,S} 8 *2 R u0 {7,S} """, kinetics = None, ) -entry( - index = 24, - label = "CJ", - group = "OR{CsJ, CdsJ, CdsJ-2}", - kinetics = None, -) - -entry( - index = 25, - label = "CdsJ", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 *5 C u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 26, - label = "CdsJ-H", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 *5 C u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 27, - label = "CdsJ-Cs", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 *5 C u0 {1,D} -3 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 28, - label = "CdsJ-Ss", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 *5 C u0 {1,D} -3 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 29, - label = "CdsJ-Cd", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 *5 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 30, - label = "CdsJ-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 R u0 {1,D} -3 *5 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 31, - label = "CdsJ_C-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 *5 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 32, - label = "CdsJ_C-Cs2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 *5 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 33, - label = "CdsJ_C-Ss2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 *5 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 34, - label = "CdsJ_C-Cd2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 *5 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 35, - label = "CdsJ_S-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 *5 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 36, - label = "CsJ", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 37, - label = "CsJ-Cs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 38, - label = "CsJ-CsHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 39, - label = "CsJ-CsCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 40, - label = "CsJ-CsCsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 41, - label = "CsJ-CsSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 42, - label = "CsJ-CsSsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 43, - label = "CsJ-CsCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 44, - label = "CsJ-CsOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 45, - label = "CsJ-CsOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 46, - label = "CsJ-CsCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 47, - label = "CsJ-CsOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 48, - label = "CsJ-CsCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 49, - label = "CsJ-CsOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 50, - label = "CsJ-CsCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 51, - label = "CsJ-CsTwoDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 52, - label = "CsJ-Cd", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 53, - label = "CsJ-CdHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 54, - label = "CsJ-CdCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 55, - label = "CsJ-CdCsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 56, - label = "CsJ-CdSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 57, - label = "CsJ-CdSsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 58, - label = "CsJ-CdCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 59, - label = "CsJ-CdOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 60, - label = "CsJ-CdOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 61, - label = "CsJ-CdCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 62, - label = "CsJ-CdOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 63, - label = "CsJ-CdCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 64, - label = "CsJ-CdOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 65, - label = "CsJ-CdCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 66, - label = "CsJ-CdTwoDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 67, - label = "CsJ-Ss", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 68, - label = "CsJ-SsHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 69, - label = "CsJ-SsCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 70, - label = "CsJ-SsCsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 71, - label = "CsJ-SsSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 72, - label = "CsJ-SsSsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 73, - label = "CsJ-SsCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 74, - label = "CsJ-SsOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 75, - label = "CsJ-SsOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 76, - label = "CsJ-SsCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 77, - label = "CsJ-SsOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 78, - label = "CsJ-SsCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 79, - label = "CsJ-SsOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 80, - label = "CsJ-SsCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *5 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 81, - label = "SJ", - group = -""" -1 *3 S u1 {2,S} -2 *5 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 82, - label = "SsJ", - group = -""" -1 *3 Ss u1 {2,S} -2 *5 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 83, - label = "SsJ-Cs", - group = -""" -1 *3 Ss u1 {2,S} -2 *5 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 84, - label = "SsJ-Ss", - group = -""" -1 *3 Ss u1 {2,S} -2 *5 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 85, - label = "SsJ-OneDe", - group = -""" -1 *3 Ss u1 {2,S} -2 *5 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 86, - label = "SsJ-Cd", - group = -""" -1 *3 Ss u1 {2,S} -2 *5 Cd u0 {1,S} {3,D} -3 C u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 87, - label = "CJ-3", - group = "OR{CsJ-3, CdsJ-3, CdsJ-3-2}", - kinetics = None, -) - -entry( - index = 88, - label = "CdsJ-3", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 89, - label = "CdsJ-3-H", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 90, - label = "CdsJ-3-Cs", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 91, - label = "CdsJ-3-Ss", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 Ss u0 {1,S} -""", +entry( + index = 24, + label = "CJ", + group = "OR{CsJ, CdsJ, CdsJ-2}", kinetics = None, ) entry( - index = 92, - label = "CdsJ-3-Cd", + index = 25, + label = "CdsJ", group = """ -1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +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-3-2", +entry ( + index = 194, + label = "CdsJ_C", group = """ 1 *3 C u1 {2,D} {3,S} -2 R u0 {1,D} -3 *4 R u0 {1,S} +2 C u0 {1,D} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 94, - label = "CdsJ_C-3-2", + index = 26, + label = "CdsJ_C-H", group = """ 1 *3 C u1 {2,D} {3,S} 2 C u0 {1,D} -3 *4 R u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 95, - label = "CdsJ_C-3-Cs2", + index = 27, + label = "CdsJ_C-Cs", group = """ 1 *3 C u1 {2,D} {3,S} 2 C u0 {1,D} -3 *4 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 96, - label = "CdsJ_C-3-Ss2", + index = 28, + label = "CdsJ_C-Ss", group = """ 1 *3 C u1 {2,D} {3,S} 2 C u0 {1,D} -3 *4 Ss u0 {1,S} +3 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 97, - label = "CdsJ_C-3-Cd2", + index = 29, + label = "CdsJ_C-Cd", group = """ 1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 *4 Cd u0 {1,S} {4,D} +2 C u0 {1,D} +3 Cd u0 {1,S} {4,D} 4 C u0 {3,D} """, kinetics = None, ) entry( - index = 98, - label = "CdsJ_S-3-2", + index = 35, + label = "CdsJ_S", group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} -3 *4 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) @@ -1280,33 +440,20 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 R u0 {1,S} +2 R u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, kinetics = None, ) -entry( - index = 100, - label = "CsJ-3-Cs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - entry( index = 101, label = "CsJ-3-CsHH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} +2 Cs u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -1319,7 +466,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} +2 Cs u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -1332,7 +479,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} +2 Cs u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -1345,7 +492,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} +2 Cs u0 {1,S} 3 Ss u0 {1,S} 4 H u0 {1,S} """, @@ -1358,7 +505,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} +2 Cs u0 {1,S} 3 Ss u0 {1,S} 4 Ss u0 {1,S} """, @@ -1371,116 +518,13 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} +2 Cs u0 {1,S} 3 Cs u0 {1,S} 4 Ss u0 {1,S} """, kinetics = None, ) -entry( - index = 107, - label = "CsJ-3-CsOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 108, - label = "CsJ-3-CsOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 109, - label = "CsJ-3-CsCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 110, - label = "CsJ-3-CsOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 111, - label = "CsJ-3-CsCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 112, - label = "CsJ-3-CsOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 113, - label = "CsJ-3-CsCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 114, - label = "CsJ-3-CsTwoDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) entry( index = 115, @@ -1488,7 +532,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -1501,7 +545,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -1514,7 +558,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -1527,7 +571,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -1540,7 +584,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Ss u0 {1,S} 4 H u0 {1,S} """, @@ -1553,7 +597,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Ss u0 {1,S} 4 Ss u0 {1,S} """, @@ -1566,7 +610,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Cs u0 {1,S} 4 Ss u0 {1,S} """, @@ -1579,7 +623,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [H,Cs,Os,Ss] u0 {1,S} """, @@ -1592,7 +636,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 H u0 {1,S} """, @@ -1605,7 +649,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Cd u0 {1,S} 4 H u0 {1,S} """, @@ -1618,7 +662,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 Cs u0 {1,S} """, @@ -1631,7 +675,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Cd u0 {1,S} 4 Cs u0 {1,S} """, @@ -1644,7 +688,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 Ss u0 {1,S} """, @@ -1657,7 +701,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Cd u0 {1,S} 4 Ss u0 {1,S} """, @@ -1670,64 +714,27 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,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 = 130, - label = "CsJ-3-Ss", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - entry( index = 131, label = "CsJ-3-SsHH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, kinetics = None, ) -entry( - index = 132, - label = "CsJ-3-SsCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) -entry( - index = 133, - label = "CsJ-3-SsCsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) entry( index = 134, @@ -1735,7 +742,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Ss u0 {1,S} 4 H u0 {1,S} """, @@ -1748,124 +755,20 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Ss u0 {1,S} 4 Ss u0 {1,S} """, kinetics = None, ) -entry( - index = 136, - label = "CsJ-3-SsCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 137, - label = "CsJ-3-SsOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 138, - label = "CsJ-3-SsOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 139, - label = "CsJ-3-SsCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 140, - label = "CsJ-3-SsOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 141, - label = "CsJ-3-SsCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 142, - label = "CsJ-3-SsOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 143, - label = "CsJ-3-SsCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - entry( index = 144, label = "SJ-3", group = """ 1 *3 S u1 {2,S} -2 *4 R u0 {1,S} +2 R u0 {1,S} """, kinetics = None, ) @@ -1876,7 +779,7 @@ group = """ 1 *3 Ss u1 {2,S} -2 *4 R u0 {1,S} +2 R u0 {1,S} """, kinetics = None, ) @@ -1887,7 +790,7 @@ group = """ 1 *3 Ss u1 {2,S} -2 *4 Cs u0 {1,S} +2 Cs u0 {1,S} """, kinetics = None, ) @@ -1898,7 +801,7 @@ group = """ 1 *3 Ss u1 {2,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} """, kinetics = None, ) @@ -1909,7 +812,7 @@ group = """ 1 *3 Ss u1 {2,S} -2 *4 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) @@ -1920,7 +823,7 @@ group = """ 1 *3 Ss u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} +2 Cd u0 {1,S} {3,D} 3 C u0 {2,D} """, kinetics = None, @@ -2527,6 +1430,32 @@ 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} +""", + kinetics = None, +) + tree( """ L1: XSYJ @@ -2550,127 +1479,46 @@ L2: XSR6J L3: XSR6J_SSSS L2: XSR7J + L1: YJ L2: CJ L3: CdsJ - L4: CdsJ-H - 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 - L5: CsJ-CdCsCs - 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 - L5: CsJ-SsCsCs - 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 + L4:CdsJ_C + L5: CdsJ_C-H + L5: CdsJ_C-Cs + L5: CdsJ_C-Ss + L5: CdsJ_C-Cd + L4: 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 diff --git a/input/kinetics/families/intra_substitutionS_cyclization/rules.py b/input/kinetics/families/intra_substitutionS_cyclization/rules.py index 5812693f02..2aab57b8fb 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/rules.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/rules.py @@ -113,7 +113,7 @@ entry( index = 8, - label = "XSR5J_SSS;CsJ-CsCsH;S-Cs(NonDe)C", + label = "XSR5J_SSS;CsJ-3-CsCsH;S-Cs(NonDe)C", kinetics = ArrheniusEP( A = (27000, 's^-1'), n = 0, @@ -128,7 +128,7 @@ entry( index = 9, - label = "XSR6J_SSSS;CsJ-CsCsH;S-Cs(NonDe)C", + label = "XSR6J_SSSS;CsJ-3-CsCsH;S-Cs(NonDe)C", kinetics = ArrheniusEP( A = (270, 's^-1'), n = 0, diff --git a/input/kinetics/families/intra_substitutionS_isomerization/groups.py b/input/kinetics/families/intra_substitutionS_isomerization/groups.py index 3dd7653c24..b2b7221b8a 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/groups.py @@ -23,6 +23,8 @@ kinetics = None, ) +boundaryAtoms = ["*1", "*3"] + entry( index = 2, label = "YJ", @@ -38,9 +40,9 @@ label = "S-RR", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 R u0 {1,S} -3 *2 R u0 {1,S} +1 *1 Ss u0 {2,S} {3,S} +2 R u0 {1,S} +3 *2 R!H u0 {1,S} """, kinetics = None, ) @@ -325,7 +327,7 @@ entry( index = 23, label = "CJ", - group = "OR{CsJ, CdsJ, CdsJ-2}", + group = "OR{CsJ, CdsJ}", kinetics = None, ) @@ -335,7 +337,7 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} +2 C u0 {1,D} 3 R u0 {1,S} """, kinetics = None, @@ -347,7 +349,7 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} +2 C u0 {1,D} 3 H u0 {1,S} """, kinetics = None, @@ -359,7 +361,7 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} +2 C u0 {1,D} 3 Cs u0 {1,S} """, kinetics = None, @@ -371,7 +373,7 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} +2 C u0 {1,D} 3 Ss u0 {1,S} """, kinetics = None, @@ -383,93 +385,20 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} +2 C u0 {1,D} 3 Cd u0 {1,S} {4,D} 4 C u0 {3,D} """, kinetics = None, ) -entry( - index = 29, - label = "CdsJ-2", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 R u0 {1,D} -3 *4 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 *4 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 *4 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 *4 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 *4 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 *4 R u0 {1,S} -""", - kinetics = None, -) - entry( index = 35, label = "CsJ", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 R u0 {1,S} +2 R u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -482,7 +411,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} +2 Cs u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -495,7 +424,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} +2 Cs u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -508,7 +437,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} +2 Cs u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -521,163 +450,20 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 40, - label = "CsJ-CsSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 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 *4 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 *4 Cs u0 {1,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 *4 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 *4 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 *4 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 *4 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 *4 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 *4 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 *4 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 *4 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", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -690,7 +476,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -703,7 +489,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -716,7 +502,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -729,7 +515,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Ss u0 {1,S} 4 H u0 {1,S} """, @@ -742,7 +528,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Ss u0 {1,S} 4 Ss u0 {1,S} """, @@ -755,124 +541,20 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Cd u0 {1,S} +2 Cd u0 {1,S} 3 Cs u0 {1,S} 4 Ss u0 {1,S} """, kinetics = None, ) -entry( - index = 58, - label = "CsJ-CdOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 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 *4 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 *4 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 *4 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 *4 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 *4 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 *4 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 *4 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", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -885,7 +567,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -898,7 +580,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -911,7 +593,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -924,7 +606,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Ss u0 {1,S} 4 H u0 {1,S} """, @@ -937,7 +619,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Ss u0 {1,S} 4 Ss u0 {1,S} """, @@ -950,7 +632,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} +2 Ss u0 {1,S} 3 Cs u0 {1,S} 4 Ss u0 {1,S} """, @@ -958,147 +640,56 @@ ) entry( - index = 73, - label = "CsJ-SsOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 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", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 75, - label = "CsJ-SsCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 76, - label = "CsJ-SsOneDeCs", + index = 80, + label = "SJ", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} +1 *3 S u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 77, - label = "CsJ-SsCdCs", + index = 81, + label = "SsJ", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} +1 *3 Ss u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 78, - label = "CsJ-SsOneDeSs", + index = 82, + label = "SsJ-Cs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} +1 *3 Ss u1 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 79, - label = "CsJ-SsCdSs", + index = 83, + label = "SsJ-Ss", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 *4 Ss u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} +1 *3 Ss u1 {2,S} +2 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 80, - label = "SJ", + index = 84, + label = "SsJ-OneDe", group = """ -1 *3 S u1 {2,S} -2 *4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 81, - label = "SsJ", - group = -""" -1 *3 Ss u1 {2,S} -2 *4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 82, - label = "SsJ-Cs", - group = -""" -1 *3 Ss u1 {2,S} -2 *4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 83, - label = "SsJ-Ss", - group = -""" -1 *3 Ss u1 {2,S} -2 *4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 84, - label = "SsJ-OneDe", - group = -""" -1 *3 Ss u1 {2,S} -2 *4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 Ss u1 {2,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) @@ -1109,800 +700,7 @@ group = """ 1 *3 Ss u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 C u0 {2,D} -""", - 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 *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 *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 *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 *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 *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 *2 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 *2 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 *2 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 *2 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 *2 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 *2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 98, - label = "CsJ-3", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *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 *2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 144, - label = "SsJ-3", - group = -""" -1 *3 Ss u1 {2,S} -2 *2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 145, - label = "SsJ-3-Cs", - group = -""" -1 *3 Ss u1 {2,S} -2 *2 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 146, - label = "SsJ-3-Ss", - group = -""" -1 *3 Ss u1 {2,S} -2 *2 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 147, - label = "SsJ-3-OneDe", - group = -""" -1 *3 Ss u1 {2,S} -2 *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 *2 Cd u0 {1,S} {3,D} +2 Cd u0 {1,S} {3,D} 3 C u0 {2,D} """, kinetics = None, @@ -2538,28 +1336,11 @@ 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 +1348,6 @@ 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 +1355,12 @@ 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, diff --git a/input/kinetics/families/ketoenol/groups.py b/input/kinetics/families/ketoenol/groups.py index 8e32202996..c3c25b6343 100644 --- a/input/kinetics/families/ketoenol/groups.py +++ b/input/kinetics/families/ketoenol/groups.py @@ -18,276 +18,191 @@ ['FORM_BOND', '*4', 1, '*1'], ]) +boundaryAtoms = ["*2", "*3"] + entry( - index = 1, - label = "R_ROR", - group = + index = 19, + label = 'R1_doublebond', + group = """ -1 *1 R u0 {2,D} -2 *2 R u0 {1,D} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 R u0 {3,S} +1 *1 R u0 """, kinetics = None, ) entry( - index = 2, - label = "C_COH", - group = + index = 20, + label = 'R2_doublebond', + group = """ -1 *1 C u0 {2,D} -2 *2 C u0 {1,D} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 H u0 {3,S} +1 *2 R u0 """, kinetics = None, ) -entry( - index = 3, - label = "Cds/H2_Cds/ROH", - group = +entry( + index = 21, + label = 'R_O', + group = """ -1 *1 C u0 {2,D} {5,S} {6,S} -2 *2 C u0 {1,D} {3,S} {7,S} -3 *3 O u0 {2,S} {4,S} -4 *4 H u0 {3,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 R u0 {2,S} +1 *4 R u0 """, kinetics = None, -) + ) entry( - index = 4, - label = "Cds/H2_Cds/HOH", + index = 1, + label = "R_ROR", group = """ -1 *1 C u0 {2,D} {5,S} {6,S} -2 *2 C u0 {1,D} {3,S} {7,S} +1 *1 R u0 {2,D} +2 *2 R u0 {1,D} {3,S} 3 *3 O u0 {2,S} {4,S} -4 *4 H u0 {3,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} +4 *4 R u0 {3,S} """, kinetics = None, ) entry( - index = 5, - label = "Cds/H2_Cds/CsOH", + index = 22, + label = "R_O_H", group = """ -1 *1 C u0 {2,D} {5,S} {6,S} -2 *2 C u0 {1,D} {3,S} {7,S} -3 *3 O u0 {2,S} {4,S} -4 *4 H u0 {3,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Cs u0 {2,S} +1 *4 H u0 """, kinetics = None, ) entry( - index = 6, - label = "Cds/CsH_Cds/ROH", + index = 23, + label = "R_O_R", group = """ -1 *1 C u0 {2,D} {5,S} {6,S} -2 *2 C u0 {1,D} {3,S} {7,S} -3 *3 O u0 {2,S} {4,S} -4 *4 H u0 {3,S} -5 Cs u0 {1,S} -6 H u0 {1,S} -7 R u0 {2,S} +1 *4 R!H u0 """, kinetics = None, ) entry( - index = 7, - label = "Cds/CsH_Cds/HOH", + index = 34, + label = "R_O_C", group = """ -1 *1 C u0 {2,D} {5,S} {6,S} -2 *2 C u0 {1,D} {3,S} {7,S} -3 *3 O u0 {2,S} {4,S} -4 *4 H u0 {3,S} -5 Cs u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} +1 *4 C u0 """, kinetics = None, ) entry( - index = 8, - label = "Cds/CsH_Cds/CsOH", + index = 24, + label = "R1_doublebond_CH2", group = """ -1 *1 C u0 {2,D} {5,S} {6,S} -2 *2 C u0 {1,D} {3,S} {7,S} -3 *3 O u0 {2,S} {4,S} -4 *4 H u0 {3,S} -5 Cs u0 {1,S} -6 H u0 {1,S} -7 Cs u0 {2,S} +1 *1 C u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 9, - label = "Cds/CsCs_Cds/ROH", + index = 25, + label = "R1_doublebond_CHR", group = """ -1 *1 C u0 {2,D} {5,S} {6,S} -2 *2 C u0 {1,D} {3,S} {7,S} -3 *3 O u0 {2,S} {4,S} -4 *4 H u0 {3,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} -7 R u0 {2,S} +1 *1 C u0 {2,S} {3,S} +2 R!H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 10, - label = "Cds/CsCs_Cds/HOH", + index = 26, + label = "R1_doublebond_S", group = """ -1 *1 C u0 {2,D} {5,S} {6,S} -2 *2 C u0 {1,D} {3,S} {7,S} -3 *3 O u0 {2,S} {4,S} -4 *4 H u0 {3,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} -7 H u0 {2,S} +1 *1 S u0 """, kinetics = None, ) entry( - index = 11, - label = "Cds/CsCs_Cds/CsOH", + index = 27, + label = "R1_doublebond_CHCH3", group = """ -1 *1 C u0 {2,D} {5,S} {6,S} -2 *2 C u0 {1,D} {3,S} {7,S} -3 *3 O u0 {2,S} {4,S} -4 *4 H u0 {3,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} -7 Cs u0 {2,S} +1 *1 C u0 {2,S} {3,S} +2 C u0 {1,S} {4,S} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 12, - label = "C_COC", + index = 28, + label = "R2_doublebond_Cs", group = """ -1 *1 C u0 {2,D} -2 *2 C u0 {1,D} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 C u0 {3,S} +1 *2 C u0 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 13, - label = "S_COH", + index = 29, + label = "R2_doublebond_H", group = """ -1 *1 S u0 {2,D} -2 *2 C u0 {1,D} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 H u0 {3,S} +1 *2 C u0 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 14, - label = "S_Cds/HOH", + index = 31, + label = "R2_doublebond_CH3", group = """ -1 *1 S u0 {2,D} -2 *2 C u0 {1,D} {3,S} {5,S} -3 *3 O u0 {2,S} {4,S} -4 *4 H u0 {3,S} +1 *2 C u0 {2,S} +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} """, kinetics = None, ) entry( - index = 15, - label = "S_Cds/CsOH", - group = -""" -1 *1 S u0 {2,D} -2 *2 C u0 {1,D} {3,S} {5,S} -3 *3 O u0 {2,S} {4,S} -4 *4 H u0 {3,S} -5 Cs u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 16, - label = "S_Cds/CH3OH", + index = 32, + label = "R2_doublebond_CsC", group = """ -1 *1 S u0 {2,D} -2 *2 C u0 {1,D} {3,S} {5,S} -3 *3 O u0 {2,S} {4,S} -4 *4 H u0 {3,S} -5 Cs u0 {2,S} {6,S} {7,S} {8,S} -6 H u0 {5,S} -7 H u0 {5,S} -8 H u0 {5,S} +1 *2 C u0 {2,S} +2 Cs u0 {1,S} {3,S} +3 C u0 {2,S} """, kinetics = None, ) entry( - index = 17, - label = "S_Cds/CH2CH3OH", + index = 33, + label = "R2_doublebond_CH2CH3", group = """ -1 *1 S u0 {2,D} -2 *2 C u0 {1,D} {3,S} {5,S} -3 *3 O u0 {2,S} {4,S} -4 *4 H u0 {3,S} -5 Cs u0 {2,S} {6,S} {7,S} {8,S} -6 Cs u0 {5,S} {9,S} {10,S} {11,S} -7 H u0 {5,S} -8 H u0 {5,S} -9 H u0 {6,S} -10 H u0 {6,S} -11 H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 18, - label = "S_COC", - group = -""" -1 *1 S u0 {2,D} -2 *2 C u0 {1,D} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 C u0 {3,S} +1 *2 C u0 {2,S} +2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Cs u0 {2,S} {6,S} {7,S} {8,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -295,23 +210,21 @@ tree( """ L1: R_ROR - L2: C_COH - L3: Cds/H2_Cds/ROH - L4: Cds/H2_Cds/HOH - L4: Cds/H2_Cds/CsOH - L3: Cds/CsH_Cds/ROH - L4: Cds/CsH_Cds/HOH - L4: Cds/CsH_Cds/CsOH - L3: Cds/CsCs_Cds/ROH - L4: Cds/CsCs_Cds/HOH - L4: Cds/CsCs_Cds/CsOH - L2: C_COC - L2: S_COH - L3: S_Cds/HOH - L3: S_Cds/CsOH - L4: S_Cds/CH3OH - L4: S_Cds/CH2CH3OH - L2: S_COC +L1: R1_doublebond + L2: R1_doublebond_CH2 + L2: R1_doublebond_CHR + L3: R1_doublebond_CHCH3 + L2: R1_doublebond_S +L1: R2_doublebond + L2: R2_doublebond_H + L2: R2_doublebond_Cs + L3: R2_doublebond_CH3 + L3: R2_doublebond_CsC + L4: R2_doublebond_CH2CH3 +L1: R_O + L2: R_O_H + L2: R_O_R + L3: R_O_C """ ) diff --git a/input/kinetics/families/ketoenol/rules.py b/input/kinetics/families/ketoenol/rules.py index 8107d18ae7..dce3df55f2 100644 --- a/input/kinetics/families/ketoenol/rules.py +++ b/input/kinetics/families/ketoenol/rules.py @@ -8,7 +8,7 @@ """ entry( index = 1, - label = "R_ROR", + label = "R_ROR;R1_doublebond;R2_doublebond;R_O", kinetics = ArrheniusEP( A = (100000, 's^-1'), n = 2, @@ -23,7 +23,7 @@ entry( index = 2, - label = "Cds/H2_Cds/CsOH", + label = "R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O_H", kinetics = ArrheniusEP( A = (205000, 's^-1'), n = 2.37, @@ -38,7 +38,7 @@ entry( index = 3, - label = "Cds/H2_Cds/HOH", + label = "R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H", kinetics = ArrheniusEP( A = (7040, 's^-1'), n = 2.66, @@ -53,7 +53,7 @@ entry( index = 4, - label = "S_Cds/HOH", + label = "R_ROR;R1_doublebond_S;R2_doublebond_H;R_O_H", kinetics = ArrheniusEP( A = (52, 's^-1'), n = 3.26, @@ -68,7 +68,7 @@ entry( index = 5, - label = "S_Cds/CH3OH", + label = "R_ROR;R1_doublebond_S;R2_doublebond_CH3;R_O_H", kinetics = ArrheniusEP( A = (104, 's^-1'), n = 3.21, @@ -83,7 +83,7 @@ entry( index = 6, - label = "S_Cds/CH2CH3OH", + label = "R_ROR;R1_doublebond_S;R2_doublebond_CH2CH3;R_O_H", kinetics = ArrheniusEP( A = (87.5, 's^-1'), n = 3.23, diff --git a/testing/databaseTest.py b/testing/databaseTest.py index 6ebf49fb9c..447daa7c80 100644 --- a/testing/databaseTest.py +++ b/testing/databaseTest.py @@ -10,6 +10,7 @@ from rmgpy.data.base import LogicOr from rmgpy.molecule import Group from rmgpy.molecule.atomtype import atomTypes +from rmgpy.molecule.pathfinder import find_shortest_path import nose import nose.tools @@ -80,6 +81,13 @@ def test_kinetics(self): self.compat_func_name = test_name yield test, family_name + if len(family.forwardTemplate.reactants) < len(family.groups.top) and family_name != 'Diels_alder_addition': + test = lambda x: self.kinetics_checkUnimolecularGroups(family_name) + test_name = "Kinetics family {0} check that unimolecular group is formatted correctly?".format(family_name) + test.description = test_name + self.compat_func_name = test_name + yield test, family_name + for depository in family.depositories: test = lambda x: self.kinetics_checkAdjlistsNonidentical(depository) @@ -95,7 +103,8 @@ def test_kinetics(self): test.description = test_name self.compat_func_name = test_name yield test, library_name - + + def test_thermo(self): for group_name, group in self.database.thermo.groups.iteritems(): test = lambda x: self.general_checkNodesFoundInTree(group_name, group) @@ -439,8 +448,163 @@ def kinetics_checkCdAtomType(self, family_name): The following adjList may have atoms in a different ordering than the input file: {4} """.format(family_name, entry, correctAtom, index+1, entry.item.toAdjacencyList())) + + def kinetics_checkUnimolecularGroups(self,family_name): + """ + This test goes through all unimolecular groups that have more than one top level, top level groups + that overlap with family.reactant are assumed to be backbones(contains the whole reactant molecule) + and the other top levels are assumedto be endgroups + + the following are format requirements are checked: + 1)endgroup entries hav exactly the same labels as their top level entry + 2)backbone groups have all labels that endgroups have + 3)backbone groups have labels tracing between the endgroups that follow the shortest path + 4)The end subgraph inside each backbone is exactly the same as the top level of the correspodning end tree + """ + + def getEndFromBackbone(backbone, endLabels): + """ + :param backbone: :class: Entry for a backbone of molecule + :param endLabels: Labels in the end groups + :return: A subgraph representing the end group of the molecule + """ + #make copy for manipulation + copyGroup = backbone.item.copy(True) + + #Find the endGroup atoms + for atom in copyGroup.atoms: + if atom.label in endLabels: + midAtom = atom + break + + #find the bonds to break + bondsToBreak = [] + for atom2, bond in midAtom.bonds.iteritems(): + if atom2.label is None or atom2.label not in endLabels: # + bondsToBreak.append(bond) + + + for bond in bondsToBreak: + copyGroup.removeBond(bond) + + #split group into end and backbone fragment + groups = copyGroup.split() + + #verify group was split correctly and identify the correct end group + endLabels = set(endLabels) + for group in groups: + groupLabels = set(atom.label for atom in group.atoms) + groupLabels.discard('') + if endLabels == groupLabels: + break + else: + print(endLabels) + print(groupLabels) + for group in groups: + print(group.toAdjacencyList(label=backbone.label)) + raise Exception("Group {0} not split correctly".format(backbone.label)) + + return group + ################################################################################# + family = self.database.kinetics.families[family_name] + print family - + backbone = family.getBackboneRoots()[0] + + endGroups = family.getEndRoots() + + endLabels = {} + for endGroup in endGroups: + labels = [] + for atom in endGroup.item.atoms: + if atom.label: + labels.append(atom.label) + endLabels[endGroup] = set(labels) + + #get boundary atoms to test that backbones have labels between end groups + nose.tools.assert_is_not_none(family.boundaryAtoms) + + # set of all end_labels should be backbone label + backboneLabel = set([]) + for end, end_label in endLabels.iteritems(): + for label in end_label: + backboneLabel.add(label) + + #define types of errors + A = [] #end groups have too many labels + B = [] #end group lacks necessary label + C = [] #backbone missing end group labels + D = [] #backbone missing labels in between groups + E = [] #backbone tries to define atoms inside end groups + for group_name, entry in family.groups.entries.iteritems(): + if isinstance(entry.item, Group): + group = entry.item + if backbone in family.ancestors(entry): + for atom in group.atoms: + if atom.label: presentLabels.add(atom.label) + #Check C + for endGroup, labels in endLabels.iteritems(): + if not labels.issubset(presentLabels): + C.append([endGroup, entry]) + #check D + midAtoms = [group.getLabeledAtom(x) for x in family.boundaryAtoms] + pathAtoms = find_shortest_path(midAtoms[0], midAtoms[1]) + for atom in pathAtoms: + if not atom.label: + D.append([backbone, entry]) + break + #check E + for endGroup, labels in endLabels.iteritems(): + endFromBackbone = getEndFromBackbone(entry, labels) + presentLabels = endFromBackbone.getLabeledAtoms() + presentLabels = set(presentLabels.keys()) + if labels == presentLabels: + if not endGroup.item.isIdentical(endFromBackbone): + E.append([endGroup, entry]) + else: raise Exception("Group {0} has split into end group {1}, but does not match any root".format(entry.label, endFromBackbone.toAdjacencyList())) + + else: + presentLabels = set([]) + for endNode, labelledAtoms in endLabels.iteritems(): + if endNode in family.ancestors(entry): + for atom in group.atoms: + if atom.label: presentLabels.add(atom.label) + #Check A + if not presentLabels.issubset(labelledAtoms): + A.append([endNode, entry]) + #Check B + if not labelledAtoms.issubset(presentLabels): + B.append([endNode, entry]) + + + #print outputs + if A != []: + s = "These end groups have extra labels that their top level end group do not have:"+"\n [root group, error group]" + for x in A: + s += '\n'+str(x) + nose.tools.assert_true(False,s) + if B != []: + s = "These end groups are missing labels that their top level end group have:"+"\n [root group, error group]" + for x in B: + s += '\n'+str(x) + nose.tools.assert_true(False,s) + if C != []: + s = "These backbone groups are missing labels that are in the end groups:"+"\n [root group, error group]" + for x in C: + s += '\n'+str(x) + nose.tools.assert_true(False,s) + if D != []: + s = "These backbone groups are missing labels along the path atoms:"+"\n [root group, error group]" + for x in D: + s += '\n'+str(x) + nose.tools.assert_true(False,s) + if E != []: + s = "These backbone have end subgraphs that don't match a root:"+"\n [root group, error group]" + for x in E: + s += '\n'+str(x) + nose.tools.assert_true(False,s) + + def general_checkNodesFoundInTree(self, group_name, group): """ This test checks whether nodes are found in the tree, with proper parents.