diff --git a/input/kinetics/families/1,2_shiftS/groups.py b/input/kinetics/families/1,2_shiftS/groups.py index 6f3f52a61a..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", 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 fbdad18e22..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", 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..5665922787 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", diff --git a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py index b6c87ac635..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", diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py index 793439226c..05ebc9bb49 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", 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 d61731c8f7..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", diff --git a/input/kinetics/families/intra_substitutionCS_cyclization/groups.py b/input/kinetics/families/intra_substitutionCS_cyclization/groups.py index b56f5f562d..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", diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py index 6badd0abfa..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", diff --git a/input/kinetics/families/intra_substitutionS_cyclization/groups.py b/input/kinetics/families/intra_substitutionS_cyclization/groups.py index 2884aaabb2..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", diff --git a/input/kinetics/families/intra_substitutionS_isomerization/groups.py b/input/kinetics/families/intra_substitutionS_isomerization/groups.py index bc040456af..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", 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,