diff --git a/input/kinetics/families/1+2_Cycloaddition/groups.py b/input/kinetics/families/1+2_Cycloaddition/groups.py index d757f4f94b..134e56a5e3 100644 --- a/input/kinetics/families/1+2_Cycloaddition/groups.py +++ b/input/kinetics/families/1+2_Cycloaddition/groups.py @@ -21,7 +21,7 @@ entry( index = 1, label = "elec_def", - group = "OR{carbene, me_carbene, dime_carbene, ph_carbene, o_atom_singlet, imidogen_singlet}", + group = "OR{carbene, me_carbene, dime_carbene, ph_carbene, o_atom_singlet, S_atom_singlet, imidogen_singlet}", kinetics = None, ) @@ -42,6 +42,16 @@ kinetics = None, ) +entry( + index = 50, + label = "S_atom_singlet", + group = +""" +1 *3 S u0 p3 +""", + kinetics = None, +) + entry( index = 4, label = "carbene", @@ -120,8 +130,8 @@ label = "mb_carbonyl", group = """ -1 *1 [CO,Cdd,N] u0 {2,D} -2 *2 [O,N] u0 {1,D} +1 *1 [CO,CS,Cdd,N] u0 {2,D} +2 *2 [O,N,S] u0 {1,D} """, kinetics = None, ) @@ -139,6 +149,19 @@ kinetics = None, ) +entry( + index = 51, + label = "mb_Scarbonyl_2H", + group = +""" +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + entry( index = 10, label = "mb_carbonyl_HNd", @@ -152,6 +175,19 @@ kinetics = None, ) +entry( + index = 52, + label = "mb_Scarbonyl_HNd", + group = +""" +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S u0 {1,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + entry( index = 11, label = "mb_carbonyl_HDe", @@ -165,6 +201,19 @@ kinetics = None, ) +entry( + index = 53, + label = "mb_Scarbonyl_HDe", + group = +""" +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + entry( index = 12, label = "mb_carbonyl_NdNd", @@ -178,6 +227,19 @@ kinetics = None, ) +entry( + index = 54, + label = "mb_Scarbonyl_NdNd", + group = +""" +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + entry( index = 13, label = "mb_carbonyl_NdDe", @@ -191,6 +253,19 @@ kinetics = None, ) +entry( + index = 55, + label = "mb_Scarbonyl_NdDe", + group = +""" +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + entry( index = 14, label = "mb_carbonyl_DeDe", @@ -204,6 +279,19 @@ kinetics = None, ) +entry( + index = 56, + label = "mb_Scarbonyl_DeDe", + group = +""" +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + entry( index = 15, label = "mb_db", @@ -262,12 +350,12 @@ label = "mb_db_monosub_Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -277,12 +365,12 @@ label = "mb_db_monosub_De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -307,12 +395,12 @@ label = "mb_db_onecdisub_Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -322,12 +410,12 @@ label = "mb_db_onecdisub_oneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -337,12 +425,12 @@ label = "mb_db_onecdisub_twoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -367,12 +455,12 @@ label = "mb_db_twocdisub_Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -382,12 +470,12 @@ label = "mb_db_twocdisub_oneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -397,12 +485,12 @@ label = "mb_db_twocdisub_twoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -427,12 +515,12 @@ label = "mb_db_trisub_Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -442,12 +530,12 @@ label = "mb_db_trisub_oneMDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -457,12 +545,12 @@ label = "mb_db_trisub_oneDDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -472,12 +560,12 @@ label = "mb_db_trisub_onectwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -487,12 +575,12 @@ label = "mb_db_trisub_twoctwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -502,12 +590,12 @@ label = "mb_db_trisub_threeDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -532,12 +620,12 @@ label = "mb_db_tetrasub_Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -547,12 +635,12 @@ label = "mb_db_tetrasub_oneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -562,12 +650,12 @@ label = "mb_db_tetrasub_onectwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -577,12 +665,12 @@ label = "mb_db_tetrasub_twoctwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -592,12 +680,12 @@ label = "mb_db_tetrasub_threeDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -607,12 +695,12 @@ label = "mb_db_tetrasub_fourDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -659,10 +747,10 @@ label = "mb_tb_monosub_Nd", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 [Cs,Os] u0 {1,S} -4 H u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cs,Os,S2s] u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -685,10 +773,10 @@ label = "mb_tb_disub_twoNd", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 [Cs,Os] u0 {1,S} -4 [Cs,Os] u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cs,Os,S2s] u0 {1,S} +4 [Cs,Os,S2s] u0 {2,S} """, kinetics = None, ) @@ -697,6 +785,7 @@ """ L1: elec_def L2: o_atom_singlet + L2: S_atom_singlet L2: carbene L2: me_carbene L2: ph_carbene @@ -710,6 +799,12 @@ L3: mb_carbonyl_NdNd L3: mb_carbonyl_NdDe L3: mb_carbonyl_DeDe + L3: mb_Scarbonyl_2H + L3: mb_Scarbonyl_HNd + L3: mb_Scarbonyl_HDe + L3: mb_Scarbonyl_NdNd + L3: mb_Scarbonyl_NdDe + L3: mb_Scarbonyl_DeDe L2: mb_db L3: mb_db_dbSub L3: mb_db_unsub diff --git a/input/kinetics/families/1,2-Birad_to_alkene/groups.py b/input/kinetics/families/1,2-Birad_to_alkene/groups.py index b56100c52d..e34ef15092 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/groups.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/groups.py @@ -66,12 +66,12 @@ label = "Y_12_20a", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,Os] u0 {1,S} -4 [Cs,Os] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cs,Os,S2s] u0 {1,S} +4 [Cs,Os,S2s] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -81,12 +81,12 @@ label = "Y_12_20b", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,Os] u0 {1,S} -4 H u0 {1,S} -5 [Cs,Os] u0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cs,Os,S2s] u0 {1,S} +4 H u0 {1,S} +5 [Cs,Os,S2s] u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -96,12 +96,12 @@ label = "Y_12_30", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,Os] u0 {1,S} -4 [Cs,Os] u0 {1,S} -5 [Cs,Os] u0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cs,Os,S2s] u0 {1,S} +4 [Cs,Os,S2s] u0 {1,S} +5 [Cs,Os,S2s] u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -111,12 +111,12 @@ label = "Y_12_40", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,Os] u0 {1,S} -4 [Cs,Os] u0 {1,S} -5 [Cs,Os] u0 {2,S} -6 [Cs,Os] u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cs,Os,S2s] u0 {1,S} +4 [Cs,Os,S2s] u0 {1,S} +5 [Cs,Os,S2s] u0 {2,S} +6 [Cs,Os,S2s] u0 {2,S} """, kinetics = None, ) @@ -126,12 +126,12 @@ label = "Y_12_01", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -148,12 +148,12 @@ label = "Y_12_02a", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -163,12 +163,12 @@ label = "Y_12_02b", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -178,12 +178,12 @@ label = "Y_12_03", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -193,12 +193,12 @@ label = "Y_12_04", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -215,12 +215,12 @@ label = "Y_12_11a", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,Os] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,Os,S2s] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -230,12 +230,12 @@ label = "Y_12_11b", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -5 [Cs,Os] u0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} +5 [Cs,Os,S2s] u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -252,12 +252,12 @@ label = "Y_12_12a", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,Os] u0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,Os,S2s] u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -267,12 +267,12 @@ label = "Y_12_12b", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,Os] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,Os,S2s] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -289,12 +289,12 @@ label = "Y_12_21a", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,Os] u0 {1,S} -4 [Cs,Os] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cs,Os,S2s] u0 {1,S} +4 [Cs,Os,S2s] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -304,12 +304,12 @@ label = "Y_12_21b", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,Os] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,Os] u0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cs,Os,S2s] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,Os,S2s] u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -326,12 +326,12 @@ label = "Y_12_22a", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,Os] u0 {2,S} -6 [Cs,Os] u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,Os,S2s] u0 {2,S} +6 [Cs,Os,S2s] u0 {2,S} """, kinetics = None, ) @@ -341,12 +341,12 @@ label = "Y_12_22b", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,Os] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cs,Os] u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,Os,S2s] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cs,Os,S2s] u0 {2,S} """, kinetics = None, ) @@ -356,12 +356,12 @@ label = "Y_12_13", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cs,Os] u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cs,Os,S2s] u0 {2,S} """, kinetics = None, ) @@ -371,12 +371,12 @@ label = "Y_12_31", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,Os] u0 {1,S} -4 [Cs,Os] u0 {1,S} -5 [Cs,Os] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cs,Os,S2s] u0 {1,S} +4 [Cs,Os,S2s] u0 {1,S} +5 [Cs,Os,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/1,2_Insertion_CO/groups.py b/input/kinetics/families/1,2_Insertion_CO/groups.py index 7bb080353c..d09383a283 100644 --- a/input/kinetics/families/1,2_Insertion_CO/groups.py +++ b/input/kinetics/families/1,2_Insertion_CO/groups.py @@ -7,7 +7,7 @@ Reaction site *1 should always be a singlet in this family. """ -template(reactants=["CO", "RR'"], products=["R_CO_R'"], ownReverse=False) +template(reactants=["COS", "RR'"], products=["R_CO_R'"], ownReverse=False) reverse = "1,1_Elimination" @@ -20,6 +20,17 @@ ['LOSE_PAIR', '*1', '1'], ]) +entry( + index = 1, + label = "COS", + group = +""" +1 *1 C u0 p1 c-1 {2,T} +2 *4 [O,S] u0 p1 c+1 {1,T} +""", + kinetics = None, +) + entry( index = 3, label = "CO", @@ -31,6 +42,17 @@ kinetics = None, ) +entry( + index = 50, + label = "CS", + group = +""" +1 *1 C u0 p1 c-1 {2,T} +2 *4 S u0 p1 c+1 {1,T} +""", + kinetics = None, +) + entry( index = 2, label = "RR'", @@ -43,8 +65,8 @@ label = "R_H", group = """ -1 *2 [H,Cs,Cd,Cb,Ct,O,Sis,Sid,N] u0 {2,S} -2 *3 H u0 {1,S} +1 *2 [H,Cs,Cd,Cb,Ct,O,Sis,Sid,N,S] u0 {2,S} +2 *3 H u0 {1,S} """, kinetics = None, ) @@ -96,6 +118,18 @@ kinetics = None, ) +entry( + index = 51, + label = "RS_H", + group = +""" +1 *2 S u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 R u0 {1,S} +""", + kinetics = None, +) + entry( index = 6, label = "CsO_H", @@ -108,6 +142,18 @@ kinetics = None, ) +entry( + index = 52, + label = "CsS_H", + group = +""" +1 *2 S u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + entry( index = 7, label = "Cd_H", @@ -188,15 +234,28 @@ kinetics = None, ) +entry( + index = 53, + label = "Cd/H/NonDeS", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 *3 H u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + entry( index = 12, label = "Cd/H/OneDe", group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 C u0 {1,D} -3 *3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 *3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -284,16 +343,30 @@ kinetics = None, ) +entry( + index = 54, + label = "C_pri/NonDeS", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + entry( index = 19, label = "C_pri/De", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -359,11 +432,11 @@ label = "C/H2/NonDeO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -396,16 +469,58 @@ kinetics = None, ) +entry( + index = 55, + label = "C/H2/NonDeS", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 56, + label = "C/H2/CsS", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 57, + label = "C/H2/S2", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + entry( index = 25, label = "C/H2/OneDe", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,Cb] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,Cb,CS] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -415,11 +530,11 @@ label = "C/H2/OneDeC", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,Cb] u0 {1,S} -5 Cs u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,Cb,CS] u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) @@ -429,11 +544,25 @@ label = "C/H2/OneDeO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,Cb] u0 {1,S} -5 O u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,Cb,CS] u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 58, + label = "C/H2/OneDeS", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,Cb,CS] u0 {1,S} +5 S u0 {1,S} """, kinetics = None, ) @@ -443,11 +572,11 @@ label = "C/H2/TwoDe", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,Cb] u0 {1,S} -5 [Cd,Ct,CO,Cb] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,Cb,CS] u0 {1,S} +5 [Cd,Ct,CO,Cb,CS] u0 {1,S} """, kinetics = None, ) @@ -471,11 +600,11 @@ label = "C/H/NonDeC", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -499,11 +628,25 @@ label = "C/H/NDMustO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 59, + label = "C/H/NDMustS", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 S u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -513,11 +656,11 @@ label = "C/H/OneDe", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -527,11 +670,11 @@ label = "C/H/Cs2", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) @@ -541,11 +684,11 @@ label = "C/H/ODMustO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 O u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -555,11 +698,11 @@ label = "C/H/TwoDe", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -569,11 +712,11 @@ label = "C/H/Cs", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 Cs u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) @@ -583,11 +726,11 @@ label = "C/H/TDMustO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 O u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 O u0 {1,S} """, kinetics = None, ) @@ -597,11 +740,11 @@ label = "C/H/ThreeDe", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -764,7 +907,9 @@ tree( """ -L1: CO +L1: COS + L2: CO + L2: CS L1: RR' L2: R_H L3: H2 @@ -772,12 +917,15 @@ L4: acetylene L3: RO_H L4: CsO_H + L3: RS_H + L4: CsS_H L3: Cd_H L4: Cd_pri L5: ethene L4: Cd_sec L5: Cd/H/NonDeC L5: Cd/H/NonDeO + L5: Cd/H/NonDeS L5: Cd/H/OneDe L3: Cb_H L3: Cs_H @@ -785,6 +933,7 @@ L4: C_pri L5: C_pri/NonDeC L5: C_pri/NonDeO + L5: C_pri/NonDeS L5: C_pri/De L6: C_pri/Cd L6: C_pri/Ct @@ -793,14 +942,19 @@ L5: C/H2/NonDeO L6: C/H2/CsO L6: C/H2/O2 + L5: C/H2/NonDeS + L6: C/H2/CsS + L6: C/H2/S2 L5: C/H2/OneDe L6: C/H2/OneDeC L6: C/H2/OneDeO + L6: C/H2/OneDeS L5: C/H2/TwoDe L4: C_ter L5: C/H/NonDeC L6: C/H/Cs3 L6: C/H/NDMustO + L6: C/H/NDMustS L5: C/H/OneDe L6: C/H/Cs2 L6: C/H/ODMustO diff --git a/input/kinetics/families/1,2_Insertion_CO/rules.py b/input/kinetics/families/1,2_Insertion_CO/rules.py index ee382974fe..2edb9448a9 100644 --- a/input/kinetics/families/1,2_Insertion_CO/rules.py +++ b/input/kinetics/families/1,2_Insertion_CO/rules.py @@ -8,7 +8,7 @@ """ entry( index = 553, - label = "CO;RR'", + label = "COS;RR'", kinetics = ArrheniusEP( A = (100000, 'cm^3/(mol*s)'), n = 2, diff --git a/input/kinetics/families/1,2_Insertion_carbene/groups.py b/input/kinetics/families/1,2_Insertion_carbene/groups.py index fdcdea652f..3098f24111 100644 --- a/input/kinetics/families/1,2_Insertion_carbene/groups.py +++ b/input/kinetics/families/1,2_Insertion_carbene/groups.py @@ -42,8 +42,8 @@ label = "R_H", group = """ -1 *2 [H,Cs,Cd,Cb,Ct,O,Sis,Sid,N] u0 {2,S} -2 *3 H u0 {1,S} +1 *2 [H,Cs,Cd,Cb,Ct,O,Sis,Sid,N,S] u0 {2,S} +2 *3 H u0 {1,S} """, kinetics = None, ) @@ -96,7 +96,7 @@ ) entry( - index = 6, + index = 50, label = "CsO_H", group = """ @@ -107,6 +107,30 @@ kinetics = None, ) +entry( + index = 51, + label = "RS_H", + group = +""" +1 *2 S2s u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 52, + label = "CsS_H", + group = +""" +1 *2 S2s u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + entry( index = 7, label = "Cd_H", @@ -187,15 +211,28 @@ kinetics = None, ) +entry( + index = 53, + label = "Cd/H/NonDeS", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 *3 H u0 {1,S} +4 S2s u0 {1,S} +""", + kinetics = None, +) + entry( index = 12, label = "Cd/H/OneDe", group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 C u0 {1,D} -3 *3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 *3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -283,16 +320,30 @@ kinetics = None, ) +entry( + index = 54, + label = "C_pri/NonDeS", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {1,S} +""", + kinetics = None, +) + entry( index = 19, label = "C_pri/De", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -358,11 +409,11 @@ label = "C/H2/NonDeO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -395,16 +446,58 @@ kinetics = None, ) +entry( + index = 55, + label = "C/H2/NonDeS", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 S2s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 56, + label = "C/H2/CsS", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 S2s u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 57, + label = "C/H2/S2", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} +""", + kinetics = None, +) + entry( index = 25, label = "C/H2/OneDe", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,Cb] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,Cb,CS] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -414,11 +507,11 @@ label = "C/H2/OneDeC", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,Cb] u0 {1,S} -5 Cs u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,Cb,CS] u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) @@ -428,11 +521,25 @@ label = "C/H2/OneDeO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,Cb] u0 {1,S} -5 O u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,Cb,CS] u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 58, + label = "C/H2/OneDeS", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,Cb,CS] u0 {1,S} +5 S2s u0 {1,S} """, kinetics = None, ) @@ -442,11 +549,11 @@ label = "C/H2/TwoDe", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,Cb] u0 {1,S} -5 [Cd,Ct,CO,Cb] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,Cb,CS] u0 {1,S} +5 [Cd,Ct,CO,Cb,CS] u0 {1,S} """, kinetics = None, ) @@ -470,11 +577,11 @@ label = "C/H/NonDeC", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -498,11 +605,25 @@ label = "C/H/NDMustO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 59, + label = "C/H/NDMustS", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 S2s u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -512,11 +633,11 @@ label = "C/H/OneDe", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -526,11 +647,11 @@ label = "C/H/Cs2", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) @@ -540,11 +661,25 @@ label = "C/H/ODMustO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 O u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 60, + label = "C/H/ODMustS", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S2s u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -554,11 +689,11 @@ label = "C/H/TwoDe", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -568,11 +703,11 @@ label = "C/H/Cs", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 Cs u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) @@ -582,11 +717,25 @@ label = "C/H/TDMustO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 O u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 61, + label = "C/H/TDMustS", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 S2s u0 {1,S} """, kinetics = None, ) @@ -596,11 +745,11 @@ label = "C/H/ThreeDe", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -610,11 +759,11 @@ label = "R_R'", group = """ -1 *2 [Cs,Sis,N] u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,Cb,Ct,Sis,Sid,N] u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +1 *2 [Cs,Sis,N] u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,Cb,Ct,Sis,Sid,N,S] u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} """, kinetics = None, ) @@ -771,12 +920,15 @@ L4: acetylene L3: RO_H L4: CsO_H + L3: RS_H + L4: CsS_H L3: Cd_H L4: Cd_pri L5: ethene L4: Cd_sec L5: Cd/H/NonDeC L5: Cd/H/NonDeO + L5: Cd/H/NonDeS L5: Cd/H/OneDe L3: Cb_H L3: Cs_H @@ -784,6 +936,7 @@ L4: C_pri L5: C_pri/NonDeC L5: C_pri/NonDeO + L5: C_pri/NonDeS L5: C_pri/De L6: C_pri/Cd L6: C_pri/Ct @@ -792,20 +945,27 @@ L5: C/H2/NonDeO L6: C/H2/CsO L6: C/H2/O2 + L5: C/H2/NonDeS + L6: C/H2/CsS + L6: C/H2/S2 L5: C/H2/OneDe L6: C/H2/OneDeC L6: C/H2/OneDeO + L6: C/H2/OneDeS L5: C/H2/TwoDe L4: C_ter L5: C/H/NonDeC L6: C/H/Cs3 L6: C/H/NDMustO + L6: C/H/NDMustS L5: C/H/OneDe L6: C/H/Cs2 L6: C/H/ODMustO + L6: C/H/ODMustS L5: C/H/TwoDe L6: C/H/Cs L6: C/H/TDMustO + L6: C/H/TDMustS L5: C/H/ThreeDe L2: R_R' L3: Cs_Cs diff --git a/input/kinetics/families/1,2_shiftS/groups.py b/input/kinetics/families/1,2_shiftS/groups.py index f67a57a9f4..dd1f4e437d 100644 --- a/input/kinetics/families/1,2_shiftS/groups.py +++ b/input/kinetics/families/1,2_shiftS/groups.py @@ -117,7 +117,7 @@ group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -129,8 +129,8 @@ group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -142,7 +142,7 @@ """ 1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -212,9 +212,9 @@ label = "CsJ-SsOneDeSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -224,9 +224,9 @@ label = "CsJ-SsCdSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 Cd u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) @@ -236,7 +236,7 @@ label = "SJ-Ss", group = """ -1 *3 Ss u1 +1 *3 S2s u1 """, kinetics = None, ) @@ -363,7 +363,7 @@ """ 1 *1 C u0 {2,D} {3,S} 2 C u0 {1,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -476,7 +476,7 @@ group = """ 1 *1 CS u0 {2,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} """, kinetics = None, ) @@ -653,7 +653,7 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -666,7 +666,7 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -679,7 +679,7 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -692,8 +692,8 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, kinetics = None, @@ -705,8 +705,8 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, @@ -718,9 +718,9 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) @@ -732,8 +732,8 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [H,Cs,Os,Ss] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} +3 [H,Cs,Os,S2s] u0 {1,S} +4 [H,Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -916,7 +916,7 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, kinetics = None, @@ -1021,7 +1021,7 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, @@ -1048,7 +1048,7 @@ 1 *1 C u0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 Os u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) @@ -1060,8 +1060,8 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) @@ -1074,7 +1074,7 @@ 1 *1 C u0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} +4 [H,Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -1528,7 +1528,7 @@ 1 *1 C u0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/1,3_Insertion_CO2/groups.py b/input/kinetics/families/1,3_Insertion_CO2/groups.py index 581fe6aefd..5fed44042c 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/groups.py +++ b/input/kinetics/families/1,3_Insertion_CO2/groups.py @@ -7,7 +7,7 @@ """ -template(reactants=["CO2", "RR'"], products=["R_(CO2)_R'"], ownReverse=False) +template(reactants=["CO2_CS2", "RR'"], products=["R_(CS2)_R'"], ownReverse=False) reverse = "1,2_Elimination_CO2" @@ -18,6 +18,13 @@ ['FORM_BOND', '*2', 1, '*4'], ]) +entry( + index = 50, + label = "CO2_CS2", + group = "OR{CO2, CS2}", + kinetics = None, +) + entry( index = 1, label = "CO2", @@ -25,6 +32,13 @@ kinetics = None, ) +entry( + index = 51, + label = "CS2", + group = "OR{CS2_Sd, CS2_Cdd}", + kinetics = None, +) + entry( index = 2, label = "RR'", @@ -56,6 +70,30 @@ kinetics = None, ) +entry( + index = 52, + label = "CS2_Sd", + group = +""" +1 *2 Cdd u0 {2,D} {3,D} +2 *1 S2d u0 {1,D} +3 S2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 53, + label = "CS2_Cdd", + group = +""" +1 *1 Cdd u0 {2,D} {3,D} +2 *2 S2d u0 {1,D} +3 S2d u0 {1,D} +""", + kinetics = None, +) + entry( index = 5, label = "R_H", @@ -160,10 +198,10 @@ label = "Cd/H/OneDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -238,16 +276,30 @@ kinetics = None, ) +entry( + index = 54, + label = "C_pri/NonDeS", + group = +""" +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {1,S} +""", + kinetics = None, +) + entry( index = 19, label = "C_pri/De", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -285,11 +337,11 @@ label = "C/H2/NonDeO", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -322,16 +374,58 @@ kinetics = None, ) +entry( + index = 55, + label = "C/H2/NonDeS", + group = +""" +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 56, + label = "C/H2/CsS", + group = +""" +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 57, + label = "C/H2/S2", + group = +""" +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + entry( index = 25, label = "C/H2/OneDe", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,Cb] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 [Cs,O] u0 {1,S} """, kinetics = None, ) @@ -341,11 +435,11 @@ label = "C/H2/OneDeC", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,Cb] u0 {1,S} -5 Cs u0 {1,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) @@ -355,11 +449,11 @@ label = "C/H2/OneDeO", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,Cb] u0 {1,S} -5 O u0 {1,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 O u0 {1,S} """, kinetics = None, ) @@ -369,11 +463,11 @@ label = "C/H2/TwoDe", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,Cb] u0 {1,S} -5 [Cd,Ct,CO,Cb] u0 {1,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 [Cd,Ct,CO,CS,Cb] u0 {1,S} """, kinetics = None, ) @@ -397,11 +491,11 @@ label = "C/H/NonDeC", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -425,11 +519,11 @@ label = "C/H/NDMustO", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -439,11 +533,11 @@ label = "C/H/OneDe", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -453,11 +547,11 @@ label = "C/H/Cs2", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) @@ -467,11 +561,11 @@ label = "C/H/ODMustO", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 O u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -481,11 +575,11 @@ label = "C/H/TwoDe", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -495,11 +589,11 @@ label = "C/H/Cs", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 Cs u0 {1,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) @@ -509,11 +603,11 @@ label = "C/H/TDMustO", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 O u0 {1,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 O u0 {1,S} """, kinetics = None, ) @@ -523,11 +617,11 @@ label = "C/H/ThreeDe", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -690,9 +784,13 @@ tree( """ -L1: CO2 - L2: CO2_Od - L2: CO2_Cdd +L1: CO2_CS2 + L2: CO2 + L3: CO2_Od + L3: CO2_Cdd + L2: CS2 + L3: CS2_Sd + L3: CS2_Cdd L1: RR' L2: R_H L3: H2 @@ -708,12 +806,16 @@ L4: C_pri L5: C_pri/NonDeC L5: C_pri/NonDeO + L5: C_pri/NonDeS L5: C_pri/De L4: C_sec L5: C/H2/NonDeC L5: C/H2/NonDeO L6: C/H2/CsO L6: C/H2/O2 + L5: C/H2/NonDeS + L6: C/H2/CsS + L6: C/H2/S2 L5: C/H2/OneDe L6: C/H2/OneDeC L6: C/H2/OneDeO diff --git a/input/kinetics/families/1,3_Insertion_CO2/rules.py b/input/kinetics/families/1,3_Insertion_CO2/rules.py index 2a1921486e..21d358c2a6 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/rules.py +++ b/input/kinetics/families/1,3_Insertion_CO2/rules.py @@ -13,7 +13,7 @@ """ entry( index = 571, - label = "CO2;RR'", + label = "CO2_CS2;RR'", kinetics = ArrheniusEP( A = (100000, 'cm^3/(mol*s)'), n = 2, diff --git a/input/kinetics/families/1,3_Insertion_ROR/groups.py b/input/kinetics/families/1,3_Insertion_ROR/groups.py index 59c9393467..c7476d26c6 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/groups.py +++ b/input/kinetics/families/1,3_Insertion_ROR/groups.py @@ -37,9 +37,9 @@ label = "Cd_Cdd", group = """ -1 *1 Cd u0 {2,D} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} +1 *1 Cd u0 {2,D} +2 *2 Cdd u0 {1,D} {3,D} +3 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -49,11 +49,11 @@ label = "cco_2H", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} -4 H u0 {1,S} -5 H u0 {1,S} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} +3 [Od,S2d] u0 {2,D} +4 H u0 {1,S} +5 H u0 {1,S} """, kinetics = None, ) @@ -65,7 +65,7 @@ """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} +3 [Od,S2d] u0 {2,D} 4 H u0 {1,S} 5 [Cs,O,S] u0 {1,S} """, @@ -77,11 +77,11 @@ label = "cco_HDe", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} +3 [Od,S2d] u0 {2,D} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -93,7 +93,7 @@ """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} +3 [Od,S2d] u0 {2,D} 4 [Cs,O,S] u0 {1,S} 5 [Cs,O,S] u0 {1,S} """, @@ -105,11 +105,11 @@ label = "cco_NdDe", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} +3 [Od,S2d] u0 {2,D} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -119,11 +119,11 @@ label = "cco_De2", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} +3 [Od,S2d] u0 {2,D} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -133,9 +133,9 @@ label = "Cdd_Cd", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} -3 Od u0 {1,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} +3 [Od,S2d] u0 {1,D} """, kinetics = None, ) @@ -145,11 +145,11 @@ label = "Cdd_Cd_2H", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} -4 H u0 {2,S} -5 H u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 [Od,S2d] u0 {1,D} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -161,7 +161,7 @@ """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} +3 [Od,S2d] u0 {1,D} 4 H u0 {2,S} 5 [Cs,O,S] u0 {2,S} """, @@ -173,11 +173,11 @@ label = "Cdd_Cd_HDe", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 [Od,S2d] u0 {1,D} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -189,7 +189,7 @@ """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} +3 [Od,S2d] u0 {1,D} 4 [Cs,O,S] u0 {2,S} 5 [Cs,O,S] u0 {2,S} """, @@ -201,11 +201,11 @@ label = "Cdd_Cd_NdDe", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} -4 [Cs,O,S] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 [Od,S2d] u0 {1,D} +4 [Cs,O,S] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -215,11 +215,11 @@ label = "Cdd_Cd_De2", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 [Od,S2d] u0 {1,D} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -289,12 +289,12 @@ label = "Cd/H2_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -334,12 +334,12 @@ label = "Cd/H/De_Cd/H2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -379,12 +379,12 @@ label = "Cd/H2_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -394,12 +394,12 @@ label = "Cd/H2_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -439,12 +439,12 @@ label = "Cd/NdDe_Cd/H2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -454,12 +454,12 @@ label = "Cd/De2_Cd/H2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -499,12 +499,12 @@ label = "Cd/H/Nd_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -545,12 +545,12 @@ label = "Cd/H/De_Cd/H/Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -591,12 +591,12 @@ label = "Cd/H/De_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -636,12 +636,12 @@ label = "Cd/H/Nd_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -651,12 +651,12 @@ label = "Cd/H/Nd_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -666,12 +666,12 @@ label = "Cd/H/De_Cd/Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -681,12 +681,12 @@ label = "Cd/H/De_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -696,12 +696,12 @@ label = "Cd/H/De_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -741,12 +741,12 @@ label = "Cd/Nd2_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -756,12 +756,12 @@ label = "Cd/De2_Cd/H/Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -771,12 +771,12 @@ label = "Cd/De2_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -786,12 +786,12 @@ label = "Cd/Nd/De_Cd/H/Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -801,12 +801,12 @@ label = "Cd/Nd/De_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -846,12 +846,12 @@ label = "Cd/Nd2_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -861,12 +861,12 @@ label = "Cd/Nd2_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -876,12 +876,12 @@ label = "Cd/Nd/De_Cd/Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -891,12 +891,12 @@ label = "Cd/Nd/De_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -906,12 +906,12 @@ label = "Cd/Nd/De_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -921,12 +921,12 @@ label = "Cd/De2_Cd/Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -936,12 +936,12 @@ label = "Cd/De2_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -951,12 +951,12 @@ label = "Cd/De2_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -973,7 +973,7 @@ label = "Sd_Cdd", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 {2,D} 2 *2 Cdd u0 {1,D} {3,D} 3 R!H u0 {2,D} """, @@ -985,7 +985,7 @@ label = "Sd_Cdd/Cd", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 {2,D} 2 *2 Cdd u0 {1,D} {3,D} 3 Cd u0 {2,D} """, @@ -997,7 +997,7 @@ label = "Sd_Cdd/Od", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 {2,D} 2 *2 Cdd u0 {1,D} {3,D} 3 Od u0 {2,D} """, @@ -1009,10 +1009,10 @@ label = "Sd_Cds", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *1 S2d u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) @@ -1022,10 +1022,10 @@ label = "Sd_Cd/unsub", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *1 S2d u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -1035,7 +1035,7 @@ label = "Sd_Cd/monosub", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 R!H u0 {2,S} @@ -1048,7 +1048,7 @@ label = "Sd_Cd/H/Nd", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -1061,10 +1061,10 @@ label = "Sd_Cd/H/De", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 S2d u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1074,10 +1074,10 @@ label = "Sd_Cd/H/Cd", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 Cd u0 {2,S} +1 *1 S2d u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 Cd u0 {2,S} """, kinetics = None, ) @@ -1087,10 +1087,10 @@ label = "Sd_Cd/H/Cb", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 Cb u0 {2,S} +1 *1 S2d u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 Cb u0 {2,S} """, kinetics = None, ) @@ -1100,7 +1100,7 @@ label = "Sd_Cd/disub", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 R!H u0 {2,S} 4 R!H u0 {2,S} @@ -1113,7 +1113,7 @@ label = "Sd_Cd/Nd2", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -1126,10 +1126,10 @@ label = "Sd_Cd/CsCs", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 Cs u0 {2,S} +1 *1 S2d u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cs u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) @@ -1139,10 +1139,10 @@ label = "Sd_Cd/CsOs", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 O u0 {2,S} +1 *1 S2d u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cs u0 {2,S} +4 O u0 {2,S} """, kinetics = None, ) @@ -1152,10 +1152,10 @@ label = "Sd_Cd/Nd/De", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 S2d u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1165,10 +1165,10 @@ label = "Sd_Cd/De2", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 S2d u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/1,3_Insertion_RSR/groups.py b/input/kinetics/families/1,3_Insertion_RSR/groups.py index f3d063454e..ceef5f25ee 100644 --- a/input/kinetics/families/1,3_Insertion_RSR/groups.py +++ b/input/kinetics/families/1,3_Insertion_RSR/groups.py @@ -37,9 +37,9 @@ label = "Cd_Cdd", group = """ -1 *1 Cd u0 {2,D} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} +1 *1 Cd u0 {2,D} +2 *2 Cdd u0 {1,D} {3,D} +3 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -49,11 +49,11 @@ label = "cco_2H", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} -4 H u0 {1,S} -5 H u0 {1,S} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} +3 [Od,S2d] u0 {2,D} +4 H u0 {1,S} +5 H u0 {1,S} """, kinetics = None, ) @@ -65,7 +65,7 @@ """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} +3 [Od,S2d] u0 {2,D} 4 H u0 {1,S} 5 [Cs,O,S] u0 {1,S} """, @@ -77,11 +77,11 @@ label = "cco_HDe", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} +3 [Od,S2d] u0 {2,D} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -93,7 +93,7 @@ """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} +3 [Od,S2d] u0 {2,D} 4 [Cs,O,S] u0 {1,S} 5 [Cs,O,S] u0 {1,S} """, @@ -105,11 +105,11 @@ label = "cco_NdDe", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} +3 [Od,S2d] u0 {2,D} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -119,11 +119,11 @@ label = "cco_De2", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} +3 [Od,S2d] u0 {2,D} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -133,9 +133,9 @@ label = "Cdd_Cd", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} -3 Od u0 {1,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} +3 [Od,S2d] u0 {1,D} """, kinetics = None, ) @@ -145,11 +145,11 @@ label = "Cdd_Cd_2H", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} -4 H u0 {2,S} -5 H u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 [Od,S2d] u0 {1,D} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -161,7 +161,7 @@ """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} +3 [Od,S2d] u0 {1,D} 4 H u0 {2,S} 5 [Cs,O,S] u0 {2,S} """, @@ -173,11 +173,11 @@ label = "Cdd_Cd_HDe", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 [Od,S2d] u0 {1,D} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -189,7 +189,7 @@ """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} +3 [Od,S2d] u0 {1,D} 4 [Cs,O,S] u0 {2,S} 5 [Cs,O,S] u0 {2,S} """, @@ -201,11 +201,11 @@ label = "Cdd_Cd_NdDe", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} -4 [Cs,O,S] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 [Od,S2d] u0 {1,D} +4 [Cs,O,S] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -215,11 +215,11 @@ label = "Cdd_Cd_De2", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 [Od,S2d] u0 {1,D} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -289,12 +289,12 @@ label = "Cd/H2_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -334,12 +334,12 @@ label = "Cd/H/De_Cd/H2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -394,12 +394,12 @@ label = "Cd/H2_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -409,12 +409,12 @@ label = "Cd/H2_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -454,12 +454,12 @@ label = "Cd/NdDe_Cd/H2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -469,12 +469,12 @@ label = "Cd/De2_Cd/H2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -529,12 +529,12 @@ label = "Cd/H/Nd_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -544,12 +544,12 @@ label = "Cd/H/De_Cd/H/Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -559,12 +559,12 @@ label = "Cd/H/De_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -604,12 +604,12 @@ label = "Cd/H/Nd_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -619,12 +619,12 @@ label = "Cd/H/Nd_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -634,12 +634,12 @@ label = "Cd/H/De_Cd/Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -649,12 +649,12 @@ label = "Cd/H/De_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -664,12 +664,12 @@ label = "Cd/H/De_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -709,12 +709,12 @@ label = "Cd/Nd2_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -724,12 +724,12 @@ label = "Cd/De2_Cd/H/Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -739,12 +739,12 @@ label = "Cd/De2_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -754,12 +754,12 @@ label = "Cd/Nd/De_Cd/H/Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -769,12 +769,12 @@ label = "Cd/Nd/De_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -814,12 +814,12 @@ label = "Cd/Nd2_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -829,12 +829,12 @@ label = "Cd/Nd2_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -844,12 +844,12 @@ label = "Cd/Nd/De_Cd/Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -859,12 +859,12 @@ label = "Cd/Nd/De_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -874,12 +874,12 @@ label = "Cd/Nd/De_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -889,12 +889,12 @@ label = "Cd/De2_Cd/Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -904,12 +904,12 @@ label = "Cd/De2_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -919,12 +919,12 @@ label = "Cd/De2_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -943,7 +943,7 @@ """ 1 *1 Od u0 {2,D} 2 *2 Cdd u0 {1,D} {3,D} -3 R!H u0 {2,D} +3 R!H u0 {2,D} """, kinetics = None, ) @@ -1018,10 +1018,10 @@ label = "Od_Cd/H/De", group = """ -1 *1 Od u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Od u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1109,10 +1109,10 @@ label = "Od_Cd/Nd/De", group = """ -1 *1 Od u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Od u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1122,10 +1122,10 @@ label = "Od_Cd/De2", group = """ -1 *1 Od u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Od u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1142,9 +1142,9 @@ label = "Sd_Cdd", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 {2,D} 2 *2 Cdd u0 {1,D} {3,D} -3 R!H u0 {2,D} +3 R!H u0 {2,D} """, kinetics = None, ) @@ -1154,10 +1154,10 @@ label = "Sd_Cds", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *1 S2d u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) @@ -1167,10 +1167,10 @@ label = "Sd_Cd/unsub", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *1 S2d u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -1180,7 +1180,7 @@ label = "Sd_Cd/monosub", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 R!H u0 {2,S} @@ -1193,7 +1193,7 @@ label = "Sd_Cd/H/Nd", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -1206,10 +1206,10 @@ label = "Sd_Cd/H/De", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 S2d u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1219,7 +1219,7 @@ label = "Sd_Cd/disub", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 R!H u0 {2,S} 4 R!H u0 {2,S} @@ -1232,7 +1232,7 @@ label = "Sd_Cd/Nd2", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -1245,10 +1245,10 @@ label = "Sd_Cd/Nd/De", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 S2d u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1258,10 +1258,10 @@ label = "Sd_Cd/De2", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 S2d u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1271,9 +1271,9 @@ label = "H_SR", group = """ -1 *3 H u0 {2,S} -2 *4 Ss u0 {1,S} {3,S} -3 R u0 {2,S} +1 *3 H u0 {2,S} +2 *4 S2s u0 {1,S} {3,S} +3 R u0 {2,S} """, kinetics = None, ) @@ -1283,9 +1283,9 @@ label = "H_SH", group = """ -1 *3 H u0 {2,S} -2 *4 Ss u0 {1,S} {3,S} -3 H u0 {2,S} +1 *3 H u0 {2,S} +2 *4 S2s u0 {1,S} {3,S} +3 H u0 {2,S} """, kinetics = None, ) @@ -1295,9 +1295,9 @@ label = "H_SCs", group = """ -1 *3 H u0 {2,S} -2 *4 Ss u0 {1,S} {3,S} -3 Cs u0 {2,S} +1 *3 H u0 {2,S} +2 *4 S2s u0 {1,S} {3,S} +3 Cs u0 {2,S} """, kinetics = None, ) @@ -1307,12 +1307,12 @@ label = "H_SCs(HHH)", group = """ -1 *3 H u0 {2,S} -2 *4 Ss u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *3 H u0 {2,S} +2 *4 S2s u0 {1,S} {3,S} +3 Cs u0 {2,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -1322,12 +1322,12 @@ label = "H_SCs(CsHH)", group = """ -1 *3 H u0 {2,S} -2 *4 Ss u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *3 H u0 {2,S} +2 *4 S2s u0 {1,S} {3,S} +3 Cs u0 {2,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -1337,12 +1337,12 @@ label = "H_SCs(CsCsH)", group = """ -1 *3 H u0 {2,S} -2 *4 Ss u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *3 H u0 {2,S} +2 *4 S2s u0 {1,S} {3,S} +3 Cs u0 {2,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -1352,12 +1352,12 @@ label = "H_SCs(CsCsCs)", group = """ -1 *3 H u0 {2,S} -2 *4 Ss u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *3 H u0 {2,S} +2 *4 S2s u0 {1,S} {3,S} +3 Cs u0 {2,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -1367,9 +1367,9 @@ label = "H_SCd", group = """ -1 *3 H u0 {2,S} -2 *4 Ss u0 {1,S} {3,S} -3 Cd u0 {2,S} +1 *3 H u0 {2,S} +2 *4 S2s u0 {1,S} {3,S} +3 Cd u0 {2,S} """, kinetics = None, ) @@ -1380,7 +1380,7 @@ group = """ 1 *3 R!H u0 {2,S} -2 *4 Ss u0 {1,S} {3,S} +2 *4 S2s u0 {1,S} {3,S} 3 H u0 {2,S} """, kinetics = None, @@ -1391,9 +1391,9 @@ label = "Cs_SH", group = """ -1 *3 Cs u0 {2,S} -2 *4 Ss u0 {1,S} {3,S} -3 H u0 {2,S} +1 *3 Cs u0 {2,S} +2 *4 S2s u0 {1,S} {3,S} +3 H u0 {2,S} """, kinetics = None, ) @@ -1403,9 +1403,9 @@ label = "Cd_SH", group = """ -1 *3 Cd u0 {2,S} -2 *4 Ss u0 {1,S} {3,S} -3 H u0 {2,S} +1 *3 Cd u0 {2,S} +2 *4 S2s u0 {1,S} {3,S} +3 H u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/2+2_cycloaddition_CCO/groups.py b/input/kinetics/families/2+2_cycloaddition_CCO/groups.py index dfa29562fa..1446bc7bcd 100644 --- a/input/kinetics/families/2+2_cycloaddition_CCO/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_CCO/groups.py @@ -23,9 +23,9 @@ label = "CCO", group = """ -1 *1 Cd u0 {2,D} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} +1 *1 Cd u0 {2,D} +2 *2 Cdd u0 {1,D} {3,D} +3 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -42,11 +42,11 @@ label = "CCO_2H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} -5 Od u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -56,11 +56,11 @@ label = "CCO_HNd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 Od u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -70,11 +70,11 @@ label = "CCO_HDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 Od u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -84,11 +84,11 @@ label = "CCO_Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 Od u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -98,11 +98,11 @@ label = "CCO_NdDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 Od u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -112,11 +112,11 @@ label = "CCO_De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 Od u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -126,9 +126,9 @@ label = "mb_CCO", group = """ -1 *3 Cd u0 {2,D} -2 *4 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} +1 *3 Cd u0 {2,D} +2 *4 Cdd u0 {1,D} {3,D} +3 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -138,11 +138,11 @@ label = "mb_CCO_2H", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -152,11 +152,11 @@ label = "mb_CCO_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -166,11 +166,11 @@ label = "mb_CCO_HDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -180,11 +180,11 @@ label = "mb_CCO_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -194,11 +194,11 @@ label = "mb_CCO_NdDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -208,11 +208,11 @@ label = "mb_CCO_De2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -222,9 +222,9 @@ label = "mb_COC", group = """ -1 *3 Cdd u0 {2,D} {3,D} -2 *4 Cd u0 {1,D} -3 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {3,D} +2 *4 Cd u0 {1,D} +3 [Od,S2d] u0 {1,D} """, kinetics = None, ) @@ -234,11 +234,11 @@ label = "mb_COC_2H", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +5 [Od,S2d] u0 {1,D} """, kinetics = None, ) @@ -248,11 +248,11 @@ label = "mb_COC_HNd", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O] u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} +5 [Od,S2d] u0 {1,D} """, kinetics = None, ) @@ -262,11 +262,11 @@ label = "mb_COC_HDe", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Od,S2d] u0 {1,D} """, kinetics = None, ) @@ -276,11 +276,11 @@ label = "mb_COC_Nd2", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O] u0 {2,S} -4 [Cs,O] u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} +5 [Od,S2d] u0 {1,D} """, kinetics = None, ) @@ -290,11 +290,11 @@ label = "mb_COC_NdDe", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Od,S2d] u0 {1,D} """, kinetics = None, ) @@ -304,11 +304,11 @@ label = "mb_COC_De2", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Od,S2d] u0 {1,D} """, kinetics = None, ) diff --git a/input/kinetics/families/2+2_cycloaddition_CO/groups.py b/input/kinetics/families/2+2_cycloaddition_CO/groups.py index 127a1f82fa..607a1b6fd3 100644 --- a/input/kinetics/families/2+2_cycloaddition_CO/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_CO/groups.py @@ -32,7 +32,7 @@ entry( index = 2, label = "doublebond", - group = "OR{mb_CO, mb_OC, mb_CCO, mb_COC}", + group = "OR{mb_CO, mb_OC, mb_CS, mb_SC, mb_CCO, mb_COC}", kinetics = None, ) @@ -54,10 +54,10 @@ label = "CO_HNd", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 Od u0 {1,D} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 Od u0 {1,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -67,10 +67,10 @@ label = "CO_HDe", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 Od u0 {1,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 Od u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -80,10 +80,10 @@ label = "CO_Nd2", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 Od u0 {1,D} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 Od u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -93,10 +93,10 @@ label = "CO_NdDe", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 Od u0 {1,D} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 Od u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -106,10 +106,10 @@ label = "CO_De2", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 Od u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 Od u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -158,10 +158,10 @@ label = "mb_CO_HNd", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 Od u0 {1,D} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -171,10 +171,10 @@ label = "mb_CO_HDe", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 Od u0 {1,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -184,10 +184,10 @@ label = "mb_CO_Nd2", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 Od u0 {1,D} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -197,10 +197,10 @@ label = "mb_CO_NdDe", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 Od u0 {1,D} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -210,10 +210,10 @@ label = "mb_CO_De2", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 Od u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -247,10 +247,10 @@ label = "mb_OC_HNd", group = """ -1 *3 Od u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O] u0 {2,S} +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -260,10 +260,10 @@ label = "mb_OC_HDe", group = """ -1 *3 Od u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -273,10 +273,10 @@ label = "mb_OC_Nd2", group = """ -1 *3 Od u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 [Cs,O] u0 {2,S} -4 [Cs,O] u0 {2,S} +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -286,10 +286,10 @@ label = "mb_OC_NdDe", group = """ -1 *3 Od u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 [Cs,O] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -299,10 +299,10 @@ label = "mb_OC_De2", group = """ -1 *3 Od u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -312,9 +312,9 @@ label = "mb_CCO", group = """ -1 *3 Cd u0 {2,D} -2 *4 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} +1 *3 Cd u0 {2,D} +2 *4 Cdd u0 {1,D} {3,D} +3 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -324,11 +324,11 @@ label = "mb_CCO_2H", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -338,11 +338,11 @@ label = "mb_CCO_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -352,11 +352,11 @@ label = "mb_CCO_HDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -366,11 +366,11 @@ label = "mb_CCO_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -380,11 +380,11 @@ label = "mb_CCO_NdDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -394,11 +394,11 @@ label = "mb_CCO_De2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Od,S2d] u0 {2,D} """, kinetics = None, ) @@ -408,9 +408,9 @@ label = "mb_COC", group = """ -1 *3 Cdd u0 {2,D} {3,D} -2 *4 Cd u0 {1,D} -3 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {3,D} +2 *4 Cd u0 {1,D} +3 [Od,S2d] u0 {1,D} """, kinetics = None, ) @@ -420,11 +420,11 @@ label = "mb_COC_2H", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +5 [Od,S2d] u0 {1,D} """, kinetics = None, ) @@ -434,11 +434,11 @@ label = "mb_COC_HNd", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O] u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} +5 [Od,S2d] u0 {1,D} """, kinetics = None, ) @@ -448,11 +448,11 @@ label = "mb_COC_HDe", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Od,S2d] u0 {1,D} """, kinetics = None, ) @@ -462,11 +462,11 @@ label = "mb_COC_Nd2", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O] u0 {2,S} -4 [Cs,O] u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} +5 [Od,S2d] u0 {1,D} """, kinetics = None, ) @@ -476,11 +476,11 @@ label = "mb_COC_NdDe", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Od,S2d] u0 {1,D} """, kinetics = None, ) @@ -490,11 +490,189 @@ label = "mb_COC_De2", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Od,S2d] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 38, + label = "mb_CS", + group = +""" +1 *3 CS u0 {2,D} +2 *4 S2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 39, + label = "mb_CS_2H", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 40, + label = "mb_CS_HNd", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 41, + label = "mb_CS_HDe", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 42, + label = "mb_CS_Nd2", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 43, + label = "mb_CS_NdDe", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 44, + label = "mb_CS_De2", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 45, + label = "mb_SC", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 46, + label = "mb_SC_2H", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 47, + label = "mb_SC_HNd", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 48, + label = "mb_SC_HDe", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 49, + label = "mb_SC_Nd2", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 50, + label = "mb_SC_NdDe", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 51, + label = "mb_SC_De2", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -538,6 +716,20 @@ L3: mb_COC_Nd2 L3: mb_COC_NdDe L3: mb_COC_De2 + L2: mb_CS + L3: mb_CS_2H + L3: mb_CS_HNd + L3: mb_CS_HDe + L3: mb_CS_Nd2 + L3: mb_CS_NdDe + L3: mb_CS_De2 + L2: mb_SC + L3: mb_SC_2H + L3: mb_SC_HNd + L3: mb_SC_HDe + L3: mb_SC_Nd2 + L3: mb_SC_NdDe + L3: mb_SC_De2 """ ) diff --git a/input/kinetics/families/2+2_cycloaddition_CS/NIST/dictionary.txt b/input/kinetics/families/2+2_cycloaddition_CS/NIST/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/2+2_cycloaddition_CS/NIST/reactions.py b/input/kinetics/families/2+2_cycloaddition_CS/NIST/reactions.py new file mode 100644 index 0000000000..131f5c9ed9 --- /dev/null +++ b/input/kinetics/families/2+2_cycloaddition_CS/NIST/reactions.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2+2_cycloaddition_CS/NIST" +shortDesc = u"" +longDesc = u""" + +""" diff --git a/input/kinetics/families/2+2_cycloaddition_CS/groups.py b/input/kinetics/families/2+2_cycloaddition_CS/groups.py new file mode 100644 index 0000000000..a1687714b9 --- /dev/null +++ b/input/kinetics/families/2+2_cycloaddition_CS/groups.py @@ -0,0 +1,735 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2+2_cycloaddition_CS/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["CS", "doublebond"], products=["four_ring"], ownReverse=False) + +reverse = "Four_Ring_Cleavage_CS" + +recipe(actions=[ + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*3', -1, '*4'], + ['FORM_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*2', 1, '*4'], +]) + +entry( + index = 1, + label = "CS", + group = +""" +1 *1 CS u0 {2,D} +2 *2 S2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2, + label = "doublebond", + group = "OR{mb_CO, mb_OC, mb_CS, mb_SC, mb_CCO, mb_COC}", + kinetics = None, +) + +entry( + index = 3, + label = "CS_2H", + group = +""" +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "CS_HNd", + group = +""" +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 {1,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "CS_HDe", + group = +""" +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "CS_Nd2", + group = +""" +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "CS_NdDe", + group = +""" +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "CS_De2", + group = +""" +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "CH2CHS", + group = +""" +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 {1,D} +3 H u0 {1,S} +4 C u1 {1,S} {5,S} {6,S} +5 H u0 {4,S} +6 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "mb_CO", + group = +""" +1 *3 CO u0 {2,D} +2 *4 Od u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 11, + label = "mb_CO_2H", + group = +""" +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "mb_CO_HNd", + group = +""" +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "mb_CO_HDe", + group = +""" +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "mb_CO_Nd2", + group = +""" +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "mb_CO_NdDe", + group = +""" +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "mb_CO_De2", + group = +""" +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "mb_OC", + group = +""" +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 18, + label = "mb_OC_2H", + group = +""" +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 19, + label = "mb_OC_HNd", + group = +""" +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 20, + label = "mb_OC_HDe", + group = +""" +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 21, + label = "mb_OC_Nd2", + group = +""" +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "mb_OC_NdDe", + group = +""" +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 23, + label = "mb_OC_De2", + group = +""" +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 24, + label = "mb_CCO", + group = +""" +1 *3 Cd u0 {2,D} +2 *4 Cdd u0 {1,D} {3,D} +3 [Od,S2d] u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 25, + label = "mb_CCO_2H", + group = +""" +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Od,S2d] u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 26, + label = "mb_CCO_HNd", + group = +""" +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Od,S2d] u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 27, + label = "mb_CCO_HDe", + group = +""" +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Od,S2d] u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 28, + label = "mb_CCO_Nd2", + group = +""" +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Od,S2d] u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 29, + label = "mb_CCO_NdDe", + group = +""" +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Od,S2d] u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 30, + label = "mb_CCO_De2", + group = +""" +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Od,S2d] u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 31, + label = "mb_COC", + group = +""" +1 *3 Cdd u0 {2,D} {3,D} +2 *4 Cd u0 {1,D} +3 [Od,S2d] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 32, + label = "mb_COC_2H", + group = +""" +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +5 [Od,S2d] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 33, + label = "mb_COC_HNd", + group = +""" +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} +5 [Od,S2d] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 34, + label = "mb_COC_HDe", + group = +""" +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Od,S2d] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 35, + label = "mb_COC_Nd2", + group = +""" +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} +5 [Od,S2d] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 36, + label = "mb_COC_NdDe", + group = +""" +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Od,S2d] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 37, + label = "mb_COC_De2", + group = +""" +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Od,S2d] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 38, + label = "mb_CS", + group = +""" +1 *3 CS u0 {2,D} +2 *4 S2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 39, + label = "mb_CS_2H", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 40, + label = "mb_CS_HNd", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 41, + label = "mb_CS_HDe", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 42, + label = "mb_CS_Nd2", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 43, + label = "mb_CS_NdDe", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 44, + label = "mb_CS_De2", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 45, + label = "mb_SC", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 46, + label = "mb_SC_2H", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 47, + label = "mb_SC_HNd", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 48, + label = "mb_SC_HDe", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 49, + label = "mb_SC_Nd2", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 50, + label = "mb_SC_NdDe", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 51, + label = "mb_SC_De2", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +tree( +""" +L1: CS + L2: CS_2H + L2: CS_HNd + L2: CS_HDe + L2: CS_Nd2 + L2: CS_NdDe + L2: CS_De2 + L2: CH2CHS +L1: doublebond + L2: mb_CO + L3: mb_CO_2H + L3: mb_CO_HNd + L3: mb_CO_HDe + L3: mb_CO_Nd2 + L3: mb_CO_NdDe + L3: mb_CO_De2 + L2: mb_OC + L3: mb_OC_2H + L3: mb_OC_HNd + L3: mb_OC_HDe + L3: mb_OC_Nd2 + L3: mb_OC_NdDe + L3: mb_OC_De2 + L2: mb_CCO + L3: mb_CCO_2H + L3: mb_CCO_HNd + L3: mb_CCO_HDe + L3: mb_CCO_Nd2 + L3: mb_CCO_NdDe + L3: mb_CCO_De2 + L2: mb_COC + L3: mb_COC_2H + L3: mb_COC_HNd + L3: mb_COC_HDe + L3: mb_COC_Nd2 + L3: mb_COC_NdDe + L3: mb_COC_De2 + L2: mb_CS + L3: mb_CS_2H + L3: mb_CS_HNd + L3: mb_CS_HDe + L3: mb_CS_Nd2 + L3: mb_CS_NdDe + L3: mb_CS_De2 + L2: mb_SC + L3: mb_SC_2H + L3: mb_SC_HNd + L3: mb_SC_HDe + L3: mb_SC_Nd2 + L3: mb_SC_NdDe + L3: mb_SC_De2 +""" +) + diff --git a/input/kinetics/families/2+2_cycloaddition_CS/rules.py b/input/kinetics/families/2+2_cycloaddition_CS/rules.py new file mode 100644 index 0000000000..7c116740ff --- /dev/null +++ b/input/kinetics/families/2+2_cycloaddition_CS/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2+2_cycloaddition_CS/rules" +shortDesc = u"" +longDesc = u""" + +""" + +entry( + index = 1, + label = "CS;doublebond", + kinetics = ArrheniusEP( + A = (6.92e+10, 'cm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (43.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, +) + diff --git a/input/kinetics/families/2+2_cycloaddition_CS/training/dictionary.txt b/input/kinetics/families/2+2_cycloaddition_CS/training/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/2+2_cycloaddition_CS/training/reactions.py b/input/kinetics/families/2+2_cycloaddition_CS/training/reactions.py new file mode 100644 index 0000000000..ad287211f9 --- /dev/null +++ b/input/kinetics/families/2+2_cycloaddition_CS/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2+2_cycloaddition_CS/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/groups.py b/input/kinetics/families/2+2_cycloaddition_Cd/groups.py index 0047e329de..be40a62ce2 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/groups.py @@ -28,7 +28,7 @@ entry( index = 2, label = "doublebond", - group = "OR{mb_db, mb_CO, mb_OC, mb_CCO, mb_COC}", + group = "OR{mb_db, mb_CO, mb_OC, mb_CCO, mb_COC, mb_CS, mb_SC, mb_CCS, mb_CSC}", kinetics = None, ) @@ -80,12 +80,12 @@ label = "db_2H_HNd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -95,12 +95,12 @@ label = "db_2H_HDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -125,12 +125,12 @@ label = "db_2H_Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -140,12 +140,12 @@ label = "db_2H_NdDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -155,12 +155,12 @@ label = "db_2H_De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -170,11 +170,11 @@ label = "db_HNd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 R!H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 R!H u0 {2,S} """, kinetics = None, ) @@ -184,12 +184,12 @@ label = "db_HNd_monosub", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 R!H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 R!H u0 {2,S} """, kinetics = None, ) @@ -199,12 +199,12 @@ label = "db_HNd_HNd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -214,12 +214,12 @@ label = "db_HNd_HDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -229,12 +229,12 @@ label = "db_HNd_disub", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 R!H u0 {2,S} -6 R!H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 R!H u0 {2,S} +6 R!H u0 {2,S} """, kinetics = None, ) @@ -244,12 +244,12 @@ label = "db_HNd_Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -259,12 +259,12 @@ label = "db_HNd_NdDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -274,12 +274,12 @@ label = "db_HNd_De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -296,12 +296,12 @@ label = "db_HDe_HDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -311,12 +311,12 @@ label = "db_HDe_disub", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 R!H u0 {2,S} -6 R!H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 R!H u0 {2,S} +6 R!H u0 {2,S} """, kinetics = None, ) @@ -326,12 +326,12 @@ label = "db_HDe_Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -341,12 +341,12 @@ label = "db_HDe_NdDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -356,12 +356,12 @@ label = "db_HDe_De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -371,12 +371,12 @@ label = "db_Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 R!H u0 {2,S} -6 R!H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 R!H u0 {2,S} +6 R!H u0 {2,S} """, kinetics = None, ) @@ -386,12 +386,12 @@ label = "db_Nd2_Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -401,12 +401,12 @@ label = "db_Nd2_NdDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -416,12 +416,12 @@ label = "db_Nd2_De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -431,12 +431,12 @@ label = "db_NdDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 R!H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 R!H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -446,12 +446,12 @@ label = "db_NdDe_NdDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -461,12 +461,12 @@ label = "db_NdDe_De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -478,10 +478,10 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -545,12 +545,12 @@ label = "mb_db_2H_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -560,12 +560,12 @@ label = "mb_db_2H_HDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -590,12 +590,12 @@ label = "mb_db_2H_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -605,12 +605,12 @@ label = "mb_db_2H_NdDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -620,12 +620,12 @@ label = "mb_db_2H_De2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -635,10 +635,10 @@ label = "mb_db_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -648,12 +648,12 @@ label = "mb_db_HNd_2H", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -663,12 +663,12 @@ label = "mb_db_HNd_monosub", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 R!H u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 R!H u0 {2,S} """, kinetics = None, ) @@ -678,12 +678,12 @@ label = "mb_db_HNd_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -693,12 +693,12 @@ label = "mb_db_HNd_HDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -708,12 +708,12 @@ label = "mb_db_HNd_disub", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 R!H u0 {2,S} -6 R!H u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 R!H u0 {2,S} +6 R!H u0 {2,S} """, kinetics = None, ) @@ -723,12 +723,12 @@ label = "mb_db_HNd_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -738,12 +738,12 @@ label = "mb_db_HNd_NdDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -753,12 +753,12 @@ label = "mb_db_HNd_De2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -768,10 +768,10 @@ label = "mb_db_HDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -781,12 +781,12 @@ label = "mb_db_HDe_2H", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -796,12 +796,12 @@ label = "mb_db_HDe_monosub", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 R!H u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 R!H u0 {2,S} """, kinetics = None, ) @@ -811,12 +811,12 @@ label = "mb_db_HDe_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -826,12 +826,12 @@ label = "mb_db_HDe_HDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -841,12 +841,12 @@ label = "mb_db_HDe_disub", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 R!H u0 {2,S} -6 R!H u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 R!H u0 {2,S} +6 R!H u0 {2,S} """, kinetics = None, ) @@ -856,12 +856,12 @@ label = "mb_db_HDe_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -871,12 +871,12 @@ label = "mb_db_HDe_NdDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -886,12 +886,12 @@ label = "mb_db_HDe_De2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -901,10 +901,10 @@ label = "mb_db_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -914,12 +914,12 @@ label = "mb_db_Nd2_2H", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -929,12 +929,12 @@ label = "mb_db_Nd2_monosub", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 R!H u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 R!H u0 {2,S} """, kinetics = None, ) @@ -944,12 +944,12 @@ label = "mb_db_Nd2_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -959,12 +959,12 @@ label = "mb_db_Nd2_HDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -974,12 +974,12 @@ label = "mb_db_Nd2_disub", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 R!H u0 {2,S} -6 R!H u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 R!H u0 {2,S} +6 R!H u0 {2,S} """, kinetics = None, ) @@ -989,12 +989,12 @@ label = "mb_db_Nd2_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1004,12 +1004,12 @@ label = "mb_db_Nd2_NdDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1019,12 +1019,12 @@ label = "mb_db_Nd2_De2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1034,10 +1034,10 @@ label = "mb_db_NdDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1047,12 +1047,12 @@ label = "mb_db_NdDe_2H", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -1062,12 +1062,12 @@ label = "mb_db_NdDe_monosub", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 R!H u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 R!H u0 {2,S} """, kinetics = None, ) @@ -1077,12 +1077,12 @@ label = "mb_db_NdDe_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1092,12 +1092,12 @@ label = "mb_db_NdDe_HDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1107,12 +1107,12 @@ label = "mb_db_NdDe_disub", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 R!H u0 {2,S} -6 R!H u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 R!H u0 {2,S} +6 R!H u0 {2,S} """, kinetics = None, ) @@ -1122,12 +1122,12 @@ label = "mb_db_NdDe_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1137,12 +1137,12 @@ label = "mb_db_NdDe_NdDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1152,12 +1152,12 @@ label = "mb_db_NdDe_De2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1167,10 +1167,10 @@ label = "mb_db_De2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1180,12 +1180,12 @@ label = "mb_db_De2_2H", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -1195,12 +1195,12 @@ label = "mb_db_De2_monosub", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 R!H u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 R!H u0 {2,S} """, kinetics = None, ) @@ -1210,12 +1210,12 @@ label = "mb_db_De2_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1225,12 +1225,12 @@ label = "mb_db_De2_HDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1240,12 +1240,12 @@ label = "mb_db_De2_disub", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 R!H u0 {2,S} -6 R!H u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 R!H u0 {2,S} +6 R!H u0 {2,S} """, kinetics = None, ) @@ -1255,12 +1255,12 @@ label = "mb_db_De2_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1270,12 +1270,12 @@ label = "mb_db_De2_NdDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1285,12 +1285,12 @@ label = "mb_db_De2_De2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1324,10 +1324,10 @@ label = "mb_CO_HNd", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 Od u0 {1,D} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -1337,10 +1337,10 @@ label = "mb_CO_HDe", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 Od u0 {1,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1350,10 +1350,10 @@ label = "mb_CO_Nd2", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 Od u0 {1,D} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -1363,10 +1363,10 @@ label = "mb_CO_NdDe", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 Od u0 {1,D} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1376,10 +1376,10 @@ label = "mb_CO_De2", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 Od u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 CO u0 {2,D} {3,S} {4,S} +2 *4 Od u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1413,10 +1413,10 @@ label = "mb_OC_HNd", group = """ -1 *3 Od u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O] u0 {2,S} +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1426,10 +1426,10 @@ label = "mb_OC_HDe", group = """ -1 *3 Od u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1439,10 +1439,10 @@ label = "mb_OC_Nd2", group = """ -1 *3 Od u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 [Cs,O] u0 {2,S} -4 [Cs,O] u0 {2,S} +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1452,10 +1452,10 @@ label = "mb_OC_NdDe", group = """ -1 *3 Od u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 [Cs,O] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1465,10 +1465,10 @@ label = "mb_OC_De2", group = """ -1 *3 Od u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *3 Od u0 {2,D} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1504,11 +1504,11 @@ label = "mb_CCO_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 Od u0 {2,D} """, kinetics = None, ) @@ -1518,11 +1518,11 @@ label = "mb_CCO_HDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 Od u0 {2,D} """, kinetics = None, ) @@ -1532,11 +1532,11 @@ label = "mb_CCO_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 Od u0 {2,D} """, kinetics = None, ) @@ -1546,11 +1546,11 @@ label = "mb_CCO_NdDe", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 Od u0 {2,D} """, kinetics = None, ) @@ -1560,11 +1560,11 @@ label = "mb_CCO_De2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 Od u0 {2,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 Od u0 {2,D} """, kinetics = None, ) @@ -1600,11 +1600,11 @@ label = "mb_COC_HNd", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O] u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} +5 Od u0 {1,D} """, kinetics = None, ) @@ -1614,11 +1614,11 @@ label = "mb_COC_HDe", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 Od u0 {1,D} """, kinetics = None, ) @@ -1628,11 +1628,11 @@ label = "mb_COC_Nd2", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O] u0 {2,S} -4 [Cs,O] u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} +5 Od u0 {1,D} """, kinetics = None, ) @@ -1642,11 +1642,11 @@ label = "mb_COC_NdDe", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 Od u0 {1,D} """, kinetics = None, ) @@ -1656,11 +1656,381 @@ label = "mb_COC_De2", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 Od u0 {1,D} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 Od u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 120, + label = "mb_CS", + group = +""" +1 *3 CS u0 {2,D} +2 *4 S2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 121, + label = "mb_CS_2H", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 122, + label = "mb_CS_HNd", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 123, + label = "mb_CS_HDe", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 124, + label = "mb_CS_Nd2", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 125, + label = "mb_CS_NdDe", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 126, + label = "mb_CS_De2", + group = +""" +1 *3 CS u0 {2,D} {3,S} {4,S} +2 *4 S2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 127, + label = "mb_SC", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 128, + label = "mb_SC_2H", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 129, + label = "mb_SC_HNd", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 130, + label = "mb_SC_HDe", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 131, + label = "mb_SC_Nd2", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 132, + label = "mb_SC_NdDe", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 133, + label = "mb_SC_De2", + group = +""" +1 *3 S2d u0 {2,D} +2 *4 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 134, + label = "mb_CCS", + group = +""" +1 *3 Cd u0 {2,D} +2 *4 Cdd u0 {1,D} {3,D} +3 S2d u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 135, + label = "mb_CCS_2H", + group = +""" +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2d u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 136, + label = "mb_CCS_HNd", + group = +""" +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 S2d u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 137, + label = "mb_CCS_HDe", + group = +""" +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 S2d u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 138, + label = "mb_CCS_Nd2", + group = +""" +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 S2d u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 139, + label = "mb_CCS_NdDe", + group = +""" +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 S2d u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 140, + label = "mb_CCS_De2", + group = +""" +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 S2d u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 141, + label = "mb_CSC", + group = +""" +1 *3 Cdd u0 {2,D} {3,D} +2 *4 Cd u0 {1,D} +3 S2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 142, + label = "mb_CSC_2H", + group = +""" +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +5 S2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 143, + label = "mb_CSC_HNd", + group = +""" +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} +5 S2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 144, + label = "mb_CSC_HDe", + group = +""" +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 S2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 145, + label = "mb_CSC_Nd2", + group = +""" +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} +5 S2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 146, + label = "mb_CSC_NdDe", + group = +""" +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 S2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 147, + label = "mb_CSC_De2", + group = +""" +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 S2d u0 {1,D} """, kinetics = None, ) @@ -1783,6 +2153,34 @@ L3: mb_COC_Nd2 L3: mb_COC_NdDe L3: mb_COC_De2 + L2: mb_CS + L3: mb_CS_2H + L3: mb_CS_HNd + L3: mb_CS_HDe + L3: mb_CS_Nd2 + L3: mb_CS_NdDe + L3: mb_CS_De2 + L2: mb_SC + L3: mb_SC_2H + L3: mb_SC_HNd + L3: mb_SC_HDe + L3: mb_SC_Nd2 + L3: mb_SC_NdDe + L3: mb_SC_De2 + L2: mb_CCS + L3: mb_CCS_2H + L3: mb_CCS_HNd + L3: mb_CCS_HDe + L3: mb_CCS_Nd2 + L3: mb_CCS_NdDe + L3: mb_CCS_De2 + L2: mb_CSC + L3: mb_CSC_2H + L3: mb_CSC_HNd + L3: mb_CSC_HDe + L3: mb_CSC_Nd2 + L3: mb_CSC_NdDe + L3: mb_CSC_De2 """ ) diff --git a/input/kinetics/families/Birad_R_Recombination/groups.py b/input/kinetics/families/Birad_R_Recombination/groups.py index 1d5e03bcfb..0d6db1677a 100644 --- a/input/kinetics/families/Birad_R_Recombination/groups.py +++ b/input/kinetics/families/Birad_R_Recombination/groups.py @@ -40,7 +40,7 @@ entry( index = 50, - label = "Oa", + label = "O_birad", group = """ 1 *2 O u2 p2 @@ -50,7 +50,7 @@ entry( index = 51, - label = "Sa", + label = "S_birad", group = """ 1 *2 S u2 p2 @@ -182,8 +182,8 @@ label = "O_rad/NonDe", group = """ -1 *1 O u1 {2,S} -2 [Cs,O] u0 {1,S} +1 *1 O u1 {2,S} +2 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -193,8 +193,63 @@ label = "O_rad/OneDe", group = """ -1 *1 O u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 60, + label = "S_rad", + group = +""" +1 *1 S u1 {2,S} +2 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 61, + label = "S_pri_rad", + group = +""" +1 *1 S u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 62, + label = "S_sec_rad", + group = +""" +1 *1 S u1 {2,S} +2 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 63, + label = "S_rad/NonDe", + group = +""" +1 *1 S u1 {2,S} +2 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 64, + label = "S_rad/OneDe", + group = +""" +1 *1 S u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -240,9 +295,9 @@ label = "Cd_rad/NonDe", group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cs,O] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -252,9 +307,9 @@ label = "Cd_rad/OneDe", group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -312,9 +367,9 @@ label = "CO_rad/NonDe", group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cs,O] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -324,9 +379,69 @@ label = "CO_rad/OneDe", group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "CS_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "CS_pri_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "CS_sec_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 19, + label = "CS_rad/NonDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 20, + label = "CS_rad/OneDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -435,6 +550,19 @@ kinetics = None, ) +entry( + index = 28, + label = "C_rad/H2/CS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + entry( index = 29, label = "C_rad/H2/O", @@ -448,6 +576,19 @@ kinetics = None, ) +entry( + index = 29, + label = "C_rad/H2/S", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + entry( index = 30, label = "C_sec_rad", @@ -479,10 +620,10 @@ label = "C_rad/H/NonDeO", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -513,15 +654,28 @@ kinetics = None, ) +entry( + index = 32, + label = "C_rad/H/NonDeS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + entry( index = 35, label = "C_rad/H/OneDe", 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 [Cs,O] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -531,10 +685,10 @@ label = "C_rad/H/OneDeC", 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 Cs u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -544,10 +698,23 @@ label = "C_rad/H/OneDeO", 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 O u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 37, + label = "C_rad/H/OneDeS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) @@ -557,10 +724,10 @@ label = "C_rad/H/TwoDe", 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 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -583,10 +750,10 @@ label = "C_rad/NonDeC", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cs,O] u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cs,O,S] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -609,10 +776,10 @@ label = "C_rad/NDMustO", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 O u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 O u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -622,10 +789,10 @@ label = "C_rad/OneDe", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -635,10 +802,10 @@ label = "C_rad/Cs2", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -648,10 +815,10 @@ label = "C_rad/ODMustO", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -661,10 +828,10 @@ label = "C_rad/TwoDe", 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 [Cs,O] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -674,10 +841,10 @@ label = "C_rad/Cs", 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 Cs u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -687,10 +854,10 @@ label = "C_rad/TDMustO", 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 O u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) @@ -700,10 +867,10 @@ label = "C_rad/ThreeDe", 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 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -718,6 +885,11 @@ L3: O_sec_rad L4: O_rad/NonDe L4: O_rad/OneDe + L2: S_rad + L3: S_pri_rad + L3: S_sec_rad + L4: S_rad/NonDe + L4: S_rad/OneDe L2: Cd_rad L3: Cd_pri_rad L3: Cd_sec_rad @@ -729,6 +901,11 @@ L3: CO_sec_rad L4: CO_rad/NonDe L4: CO_rad/OneDe + L2: CS_rad + L3: CS_pri_rad + L3: CS_sec_rad + L4: CS_rad/NonDe + L4: CS_rad/OneDe L2: Cs_rad L3: C_methyl L3: C_pri_rad @@ -737,15 +914,19 @@ L4: C_rad/H2/Ct L4: C_rad/H2/Cb L4: C_rad/H2/CO + L4: C_rad/H2/CS L4: C_rad/H2/O + L4: C_rad/H2/S L3: C_sec_rad L4: C_rad/H/NonDeC L4: C_rad/H/NonDeO L5: C_rad/H/CsO L5: C_rad/H/O2 + L4: C_rad/H/NonDeS L4: C_rad/H/OneDe L5: C_rad/H/OneDeC L5: C_rad/H/OneDeO + L5: C_rad/H/OneDeS L4: C_rad/H/TwoDe L3: C_ter_rad L4: C_rad/NonDeC @@ -759,8 +940,8 @@ L5: C_rad/TDMustO L4: C_rad/ThreeDe L1: Birad - L2: Oa - L2: Sa + L2: O_birad + L2: S_birad L2: N_R_birad L3: N_birad/H L3: N_birad/C diff --git a/input/kinetics/families/Birad_R_Recombination/rules.py b/input/kinetics/families/Birad_R_Recombination/rules.py index 4f33dec738..683bca0c2f 100644 --- a/input/kinetics/families/Birad_R_Recombination/rules.py +++ b/input/kinetics/families/Birad_R_Recombination/rules.py @@ -8,7 +8,7 @@ """ entry( index = 1000, - label = "Y_rad;Oa", + label = "Y_rad;O_birad", kinetics = ArrheniusEP( A = (1e+13, 'cm^3/(mol*s)'), n = 0, @@ -22,7 +22,7 @@ entry( index = 2000, - label = "Y_rad;Sa", + label = "Y_rad;S_birad", kinetics = ArrheniusEP( A = (1e+13, 'cm^3/(mol*s)'), n = 0, diff --git a/input/kinetics/families/Birad_recombination/groups.py b/input/kinetics/families/Birad_recombination/groups.py index 4b38724f8e..3486c45271 100644 --- a/input/kinetics/families/Birad_recombination/groups.py +++ b/input/kinetics/families/Birad_recombination/groups.py @@ -51,9 +51,9 @@ label = "R3", group = """ -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 R!H u1 {2,[S,D]} +1 *1 R!H u1 {2,[S,D]} +2 *3 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {1,[S,D]} {3,[S,D]} +3 *2 R!H u1 {2,[S,D]} """, kinetics = None, ) @@ -63,9 +63,9 @@ label = "R3_SS", group = """ -1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} -3 *2 R!H u1 {2,S} +1 *1 R!H u1 {2,S} +2 *3 [Cs,Cd,CO,CS,Os,S2s] u0 {1,S} {3,S} +3 *2 R!H u1 {2,S} """, kinetics = None, ) @@ -76,8 +76,8 @@ group = """ 1 *1 R!H u1 {2,S} -2 *3 Cd u0 {1,S} {3,D} -3 *2 R!H u1 {2,D} +2 *3 Cd u0 {1,S} {3,D} +3 *2 R!H u1 {2,D} """, kinetics = None, ) @@ -87,10 +87,10 @@ label = "R4", group = """ -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 R!H u1 {3,[S,D]} +1 *1 R!H u1 {2,[S,D]} +2 *3 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {1,[S,D]} {3,[S,D]} +3 *4 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {2,[S,D]} {4,[S,D]} +4 *2 R!H u1 {3,[S,D]} """, kinetics = None, ) @@ -100,10 +100,10 @@ label = "R4_SSS", group = """ -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 R!H u1 {3,S} +1 *1 R!H u1 {2,S} +2 *3 [Cs,Cd,CO,CS,Os,S2s] u0 {1,S} {3,S} +3 *4 [Cs,Cd,CO,CS,Os,S2s] u0 {2,S} {4,S} +4 *2 R!H u1 {3,S} """, kinetics = None, ) @@ -113,10 +113,10 @@ label = "R4_SSD", group = """ -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 R!H u1 {3,D} +1 *1 R!H u1 {2,S} +2 *3 [Cs,Cd,CO,CS,Os,S2s] u0 {1,S} {3,S} +3 *4 Cd u0 {2,S} {4,D} +4 *2 R!H u1 {3,D} """, kinetics = None, ) @@ -127,8 +127,8 @@ group = """ 1 *1 R!H u1 {2,S} -2 *3 Cd u0 {1,S} {3,D} -3 *4 Cd u0 {2,D} {4,S} +2 *3 Cd u0 {1,S} {3,D} +3 *4 Cd u0 {2,D} {4,S} 4 *2 R!H u1 {3,S} """, kinetics = None, @@ -140,8 +140,8 @@ group = """ 1 *1 R!H u1 {2,D} -2 *3 Cd u0 {1,D} {3,S} -3 *4 Cd u0 {2,S} {4,D} +2 *3 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} 4 *2 R!H u1 {3,D} """, kinetics = None, @@ -152,11 +152,11 @@ label = "R5", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,Os,Ss,N3s] u0 {1,[S,D]} {3,[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 R!H u1 {4,[S,D]} +1 *1 R!H u1 {2,[S,D]} +2 *3 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {1,[S,D]} {3,[S,D]} +3 *5 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {2,[S,D]} {4,[S,D]} +4 *4 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {3,[S,D]} {5,[S,D]} +5 *2 R!H u1 {4,[S,D]} """, kinetics = None, ) @@ -166,11 +166,11 @@ label = "R5_SSSS", group = """ -1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,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 R!H u1 {4,S} +1 *1 R!H u1 {2,S} +2 *3 [Cs,Cd,CO,CS,Os,S2s] u0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,Os,S2s] u0 {2,S} {4,S} +4 *4 [Cs,Cd,CO,CS,Os,S2s] u0 {3,S} {5,S} +5 *2 R!H u1 {4,S} """, kinetics = None, ) @@ -180,11 +180,11 @@ label = "R5_SSSD", group = """ -1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} -4 *4 Cd u0 {3,S} {5,D} -5 *2 R!H u1 {4,D} +1 *1 R!H u1 {2,S} +2 *3 [Cs,Cd,CO,CS,Os,S2s] u0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,Os,S2s] u0 {2,S} {4,S} +4 *4 Cd u0 {3,S} {5,D} +5 *2 R!H u1 {4,D} """, kinetics = None, ) @@ -194,11 +194,11 @@ label = "R5_SSDS", group = """ -1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *4 Cd u0 {3,D} {5,S} -5 *2 R!H u1 {4,S} +1 *1 R!H u1 {2,S} +2 *3 [Cs,Cd,CO,CS,Os,S2s] u0 {1,S} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *4 Cd u0 {3,D} {5,S} +5 *2 R!H u1 {4,S} """, kinetics = None, ) @@ -209,10 +209,10 @@ group = """ 1 *1 R!H u1 {2,S} -2 *3 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *4 Cd u0 {3,S} {5,D} -5 *2 R!H u1 {4,D} +2 *3 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *4 Cd u0 {3,S} {5,D} +5 *2 R!H u1 {4,D} """, kinetics = None, ) @@ -222,11 +222,11 @@ label = "R5_DSSD", group = """ -1 *1 R!H u1 {2,D} -2 *3 Cd u0 {1,D} {3,S} -3 *5 [Cs,Cd,CO,Os,Ss] u0 {2,S} {4,S} -4 *4 Cd u0 {3,S} {5,D} -5 *2 R!H u1 {4,D} +1 *1 R!H u1 {2,D} +2 *3 Cd u0 {1,D} {3,S} +3 *5 [Cs,Cd,CO,CS,Os,S2s] u0 {2,S} {4,S} +4 *4 Cd u0 {3,S} {5,D} +5 *2 R!H u1 {4,D} """, kinetics = None, ) @@ -236,12 +236,12 @@ label = "R6", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,Os,Ss,N3s] u0 {1,[S,D]} {3,[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 R!H u1 {5,[S,D]} +1 *1 R!H u1 {2,[S,D]} +2 *3 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {1,[S,D]} {3,[S,D]} +3 *5 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {2,[S,D]} {4,[S,D]} +4 *6 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {3,[S,D]} {5,[S,D]} +5 *4 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {4,[S,D]} {6,[S,D]} +6 *2 R!H u1 {5,[S,D]} """, kinetics = None, ) @@ -251,12 +251,12 @@ label = "R6_SSSSS", group = """ -1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,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 R!H u1 {5,S} +1 *1 R!H u1 {2,S} +2 *3 [Cs,Cd,CO,CS,Os,S2s] u0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,Os,S2s] u0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,CS,Os,S2s] u0 {3,S} {5,S} +5 *4 [Cs,Cd,CO,CS,Os,S2s] u0 {4,S} {6,S} +6 *2 R!H u1 {5,S} """, kinetics = None, ) @@ -266,12 +266,12 @@ label = "R6_SSSSD", group = """ -1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,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 R!H u1 {5,D} +1 *1 R!H u1 {2,S} +2 *3 [Cs,Cd,CO,CS,Os,S2s] u0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,Os,S2s] u0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,CS,Os,S2s] u0 {3,S} {5,S} +5 *4 Cd u0 {4,S} {6,D} +6 *2 R!H u1 {5,D} """, kinetics = None, ) @@ -281,12 +281,12 @@ label = "R6_SSSDS", group = """ -1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,S} -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 R!H u1 {5,S} +1 *1 R!H u1 {2,S} +2 *3 [Cs,Cd,CO,CS,Os,S2s] u0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,Os,S2s] u0 {2,S} {4,S} +4 *6 Cd u0 {3,S} {5,D} +5 *4 Cd u0 {4,D} {6,S} +6 *2 R!H u1 {5,S} """, kinetics = None, ) @@ -296,12 +296,12 @@ label = "R6_SSDSS", group = """ -1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,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 R!H u1 {5,S} +1 *1 R!H u1 {2,S} +2 *3 [Cs,Cd,CO,CS,Os,S2s] u0 {1,S} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {5,S} +5 *4 [Cs,Cd,CO,CS,Os,S2s] u0 {4,S} {6,S} +6 *2 R!H u1 {5,S} """, kinetics = None, ) @@ -311,12 +311,12 @@ label = "R6_SSDSD", group = """ -1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,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 R!H u1 {5,D} +1 *1 R!H u1 {2,S} +2 *3 [Cs,Cd,CO,CS,Os,S2s] u0 {1,S} {3,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 R!H u1 {5,D} """, kinetics = None, ) @@ -327,10 +327,10 @@ group = """ 1 *1 R!H u1 {2,S} -2 *3 Cd u0 {1,S} {3,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} +2 *3 Cd u0 {1,S} {3,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 R!H u1 {5,S} """, kinetics = None, @@ -341,12 +341,12 @@ label = "R6_SDSSD", group = """ -1 *1 R!H u1 {2,S} -2 *3 Cd u0 {1,S} {3,D} -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 R!H u1 {5,D} +1 *1 R!H u1 {2,S} +2 *3 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *6 [Cs,Cd,CO,CS,Os,S2s] u0 {3,S} {5,S} +5 *4 Cd u0 {4,S} {6,D} +6 *2 R!H u1 {5,D} """, kinetics = None, ) @@ -356,12 +356,12 @@ label = "R6_DSSSD", group = """ -1 *1 R!H u1 {2,D} -2 *3 Cd u0 {1,D} {3,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 R!H u1 {5,D} +1 *1 R!H u1 {2,D} +2 *3 Cd u0 {1,D} {3,S} +3 *5 [Cs,Cd,CO,CS,Os,S2s] u0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,CS,Os,S2s] u0 {3,S} {5,S} +5 *4 Cd u0 {4,S} {6,D} +6 *2 R!H u1 {5,D} """, kinetics = None, ) @@ -372,10 +372,10 @@ group = """ 1 *1 R!H u1 {2,D} -2 *3 Cd u0 {1,D} {3,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} +2 *3 Cd u0 {1,D} {3,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 R!H u1 {5,D} """, kinetics = None, @@ -386,13 +386,13 @@ label = "R7", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,Os,Ss,N3s] u0 {1,[S,D]} {3,[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 R!H u1 {6,[S,D]} +1 *1 R!H u1 {2,[S,D]} +2 *3 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {1,[S,D]} {3,[S,D]} +3 *5 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {2,[S,D]} {4,[S,D]} +4 *6 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {3,[S,D]} {5,[S,D]} +5 *7 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {4,[S,D]} {6,[S,D]} +6 *4 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {5,[S,D]} {7,[S,D]} +7 *2 R!H u1 {6,[S,D]} """, kinetics = None, ) @@ -402,14 +402,14 @@ label = "R8", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,Os,Ss,N3s] u0 {1,[S,D]} {3,[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 R!H u1 {7,[S,D]} +1 *1 R!H u1 {2,[S,D]} +2 *3 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {1,[S,D]} {3,[S,D]} +3 *5 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {2,[S,D]} {4,[S,D]} +4 *6 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {3,[S,D]} {5,[S,D]} +5 *7 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {4,[S,D]} {6,[S,D]} +6 *8 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {5,[S,D]} {7,[S,D]} +7 *4 [Cs,Cd,CO,CS,Os,S2s,N3s] u0 {6,[S,D]} {8,[S,D]} +8 *2 R!H u1 {7,[S,D]} """, kinetics = None, ) @@ -419,14 +419,14 @@ label = "R8_SSSSSSS", group = """ -1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,Os,Ss] u0 {1,S} {3,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 R!H u1 {7,S} +1 *1 R!H u1 {2,S} +2 *3 [Cs,Cd,CO,CS,Os,S2s] u0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,Os,S2s] u0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,CS,Os,S2s] u0 {3,S} {5,S} +5 *7 [Cs,Cd,CO,CS,Os,S2s] u0 {4,S} {6,S} +6 *8 [Cs,Cd,CO,CS,Os,S2s] u0 {5,S} {7,S} +7 *4 [Cs,Cd,CO,CS,Os,S2s] u0 {6,S} {8,S} +8 *2 R!H u1 {7,S} """, kinetics = None, ) @@ -446,7 +446,7 @@ label = "S_rad", group = """ -1 *1 Ss u1 +1 *1 S2s u1 """, kinetics = None, ) @@ -478,8 +478,8 @@ label = "CdsingleND_rad_out", group = """ -1 *1 Cd u1 {2,S} -2 [Cs,Os,Ss] u0 {1,S} +1 *1 Cd u1 {2,S} +2 [Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -489,8 +489,8 @@ label = "CdsingleDe_rad_out", group = """ -1 *1 Cd u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cd u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -572,9 +572,9 @@ label = "C_rad_out_H/OneDe", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -596,9 +596,9 @@ label = "C_rad_out_NonDe", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cs,Os,Ss] u0 {1,S} -3 [Cs,Os,Ss] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cs,Os,S2s] u0 {1,S} +3 [Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -632,9 +632,9 @@ label = "C_rad_out_NDMustS", group = """ -1 *1 C u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 [Cs,Ss] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 [Cs,S2s] u0 {1,S} """, kinetics = None, ) @@ -644,9 +644,9 @@ label = "C_rad_out_OneDe", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cs,Os,Ss] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -656,9 +656,9 @@ label = "C_rad_out_OneDe/Cs", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -668,9 +668,9 @@ label = "C_rad_out_OneDe/O", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Os u0 {1,S} """, kinetics = None, ) @@ -680,9 +680,9 @@ label = "C_rad_out_OneDe/S", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Ss u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -692,9 +692,9 @@ label = "C_rad_out_TwoDe", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -714,7 +714,7 @@ label = "Spri_rad", group = """ -1 *2 Ss u1 +1 *2 S2s u1 """, kinetics = None, ) @@ -746,8 +746,8 @@ label = "CdsinglepriND_rad_out", group = """ -1 *2 Cd u1 {2,S} -2 [Cs,Os,Ss] u0 {1,S} +1 *2 Cd u1 {2,S} +2 [Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -757,8 +757,8 @@ label = "CdsinglepriDe_rad_out", group = """ -1 *2 Cd u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 Cd u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -828,9 +828,9 @@ label = "Cpri_rad_out_H/NonDeS", group = """ -1 *2 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Ss u0 {1,S} +1 *2 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -840,9 +840,9 @@ label = "Cpri_rad_out_H/OneDe", group = """ -1 *2 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -864,9 +864,9 @@ label = "Cpri_rad_out_NonDe", group = """ -1 *2 C u1 {2,S} {3,S} -2 [Cs,Os,Ss] u0 {1,S} -3 [Cs,Os,Ss] u0 {1,S} +1 *2 C u1 {2,S} {3,S} +2 [Cs,Os,S2s] u0 {1,S} +3 [Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -900,9 +900,9 @@ label = "Cpri_rad_out_NDMustS", group = """ -1 *2 C u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 [Cs,Ss] u0 {1,S} +1 *2 C u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 [Cs,S2s] u0 {1,S} """, kinetics = None, ) @@ -912,9 +912,9 @@ label = "Cpri_rad_out_OneDe", group = """ -1 *2 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cs,Os,Ss] u0 {1,S} +1 *2 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -924,9 +924,9 @@ label = "Cpri_rad_out_OneDe/Cs", group = """ -1 *2 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} +1 *2 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -936,9 +936,9 @@ label = "Cpri_rad_out_OneDe/O", group = """ -1 *2 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} +1 *2 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Os u0 {1,S} """, kinetics = None, ) @@ -948,9 +948,9 @@ label = "Cpri_rad_out_OneDe/S", group = """ -1 *2 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Ss u0 {1,S} +1 *2 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -960,9 +960,9 @@ label = "Cpri_rad_out_TwoDe", group = """ -1 *2 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/CO_Disproportionation/groups.py b/input/kinetics/families/CO_Disproportionation/groups.py index 19074e5791..c4790d02d1 100644 --- a/input/kinetics/families/CO_Disproportionation/groups.py +++ b/input/kinetics/families/CO_Disproportionation/groups.py @@ -14,18 +14,18 @@ R_rad(*1) + H(*4)C_rad(*3)=O(*2) <=> R(*1)H(*4) + [C-](*3)#[O+](*2) """ -template(reactants=["Y_rad_birad_trirad_quadrad", "HCO"], products=["Y_H", "CO"], ownReverse=False) +template(reactants=["Y_rad_birad_trirad_quadrad", "HCO_HCS"], products=["Y_H", "CO_CS"], ownReverse=False) reverse = "CO_Addition" recipe(actions=[ ['FORM_BOND', '*1', 1, '*4'], ['BREAK_BOND', '*3', 1, '*4'], + ['LOSE_PAIR', '*2', '1'], + ['GAIN_PAIR', '*3', '1'], ['CHANGE_BOND', '*2', 1, '*3'], ['LOSE_RADICAL', '*1', '1'], ['LOSE_RADICAL', '*3', '1'], - ['LOSE_PAIR', '*2', '1'], - ['GAIN_PAIR', '*3', '1'], ]) entry( @@ -182,6 +182,27 @@ kinetics = None, ) +entry( + index = 505, + label = "CS_birad_triplet", + group = +""" +1 *1 C u2 {2,D} +2 S2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 506, + label = "S_atom_triplet", + group = +""" +1 *1 S2s u2 p2 +""", + kinetics = None, +) + entry( index = 17, label = "CH2_triplet", @@ -330,7 +351,7 @@ group = """ 1 *1 O u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -396,7 +417,7 @@ group = """ 1 *1 S u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -473,14 +494,26 @@ kinetics = None, ) +entry( + index = 42, + label = "Cd_rad/NonDeS", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 S u0 {1,S} +""", + kinetics = None, +) + entry( index = 43, label = "Cd_rad/OneDe", group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -550,9 +583,69 @@ label = "CO_rad/OneDe", group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 510, + label = "CS_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S2d u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 511, + label = "CS_pri_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S2d u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 512, + label = "CS_sec_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S2d u0 {1,D} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 513, + label = "CS_rad/NonDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S2d u0 {1,D} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 514, + label = "CS_rad/OneDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -674,6 +767,32 @@ kinetics = None, ) +entry( + index = 520, + label = "C_rad/H2/CS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 521, + label = "C_rad/H2/S", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + entry( index = 59, label = "C_rad/H2/N", @@ -721,7 +840,7 @@ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 O u0 {1,S} -4 [Cs,O,S] u0 {1,S} +4 [Cs,O] u0 {1,S} """, kinetics = None, ) @@ -770,10 +889,10 @@ label = "C_rad/H/NonDeS", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 [Cs,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [Cs,S,O] u0 {1,S} """, kinetics = None, ) @@ -804,6 +923,19 @@ kinetics = None, ) +entry( + index = 530, + label = "C_rad/H/SO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + entry( index = 69, label = "C_rad/H/OneDe", @@ -811,7 +943,7 @@ """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O,S,N] u0 {1,S} """, kinetics = None, @@ -824,7 +956,7 @@ """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, @@ -837,7 +969,7 @@ """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 O u0 {1,S} """, kinetics = None, @@ -850,7 +982,7 @@ """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 N u0 {1,S} """, kinetics = None, @@ -863,8 +995,8 @@ """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -927,7 +1059,7 @@ group = """ 1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -940,7 +1072,7 @@ group = """ 1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -953,7 +1085,7 @@ group = """ 1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 O u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -966,8 +1098,8 @@ 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} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, kinetics = None, @@ -979,8 +1111,8 @@ 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} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, @@ -992,8 +1124,8 @@ 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} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 O u0 {1,S} """, kinetics = None, @@ -1005,9 +1137,9 @@ 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 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1110,7 +1242,7 @@ group = """ 1 *1 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5d] u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -1146,7 +1278,7 @@ group = """ 1 *1 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5d] u0 {1,S} 3 [Cs,N3s,Os] u0 {1,S} """, kinetics = None, @@ -1158,8 +1290,8 @@ group = """ 1 *1 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5d] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) @@ -1207,6 +1339,17 @@ kinetics = None, ) +entry( + index = 540, + label = "N3d_rad/S", + group = +""" +1 *1 N3d u1 {2,D} +2 S2d u0 {1,D} +""", + kinetics = None, +) + entry( index = 102, label = "N5_rad", @@ -1252,6 +1395,13 @@ entry( index = 501, + label = "HCO_HCS", + group ="OR{HCO, HCS}", + kinetics = None, +) + +entry( + index = 502, label = "HCO", group = """ @@ -1262,6 +1412,18 @@ kinetics = None, ) +entry( + index = 503, + label = "HCS", + group = +""" +1 *3 C u1 p0 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 S2d u0 p2 c0 {1,D} +""", + kinetics = None, +) + tree( """ L1: Y_rad_birad_trirad_quadrad @@ -1280,6 +1442,8 @@ L2: Y_1centerbirad L3: CO_birad_triplet L3: O_atom_triplet + L3: CS_birad_triplet + L3: S_atom_triplet L3: CH2_triplet L3: NH_triplet L2: Y_rad @@ -1306,6 +1470,7 @@ L5: Cd_rad/NonDeC L5: Cd_rad/NonDeN L5: Cd_rad/NonDeO + L5: Cd_rad/NonDeS L5: Cd_rad/OneDe L3: Cb_rad L3: CO_rad @@ -1313,6 +1478,11 @@ L4: CO_sec_rad L5: CO_rad/NonDe L5: CO_rad/OneDe + L3: CS_rad + L4: CS_pri_rad + L4: CS_sec_rad + L5: CS_rad/NonDe + L5: CS_rad/OneDe L3: Cs_rad L4: C_methyl L4: C_pri_rad @@ -1322,16 +1492,22 @@ L5: C_rad/H2/Cb L5: C_rad/H2/CO L5: C_rad/H2/O + L5: C_rad/H2/CS + L5: C_rad/H2/S L5: C_rad/H2/N L4: C_sec_rad L5: C_rad/H/NonDeC L5: C_rad/H/NonDeO L6: C_rad/H/CsO L6: C_rad/H/O2 + L5: C_rad/H/NonDeS + L6: C_rad/H/CsS + L6: C_rad/H/S2 L5: C_rad/H/NonDeN L5: C_rad/H/NonDeS L6: C_rad/H/CsS L6: C_rad/H/S2 + L6: C_rad/H/SO L5: C_rad/H/OneDe L6: C_rad/H/OneDeC L6: C_rad/H/OneDeO @@ -1365,11 +1541,14 @@ L5: N3d_rad/C L5: N3d_rad/O L5: N3d_rad/N + L5: N3d_rad/S L3: N5_rad L4: N5s_rad L4: N5d_rad L4: N5t_rad -L1: HCO +L1: HCO_HCS + L2: HCO + L2: HCS """ ) diff --git a/input/kinetics/families/CO_Disproportionation/rules.py b/input/kinetics/families/CO_Disproportionation/rules.py index a6364242d7..14bf5936e7 100644 --- a/input/kinetics/families/CO_Disproportionation/rules.py +++ b/input/kinetics/families/CO_Disproportionation/rules.py @@ -9,7 +9,7 @@ entry( index = 485, - label = "Y_rad_birad_trirad_quadrad;HCO", + label = "Y_rad_birad_trirad_quadrad;HCO_HCS", kinetics = ArrheniusEP( A = (3e+11, 'cm^3/(mol*s)'), n = 0, diff --git a/input/kinetics/families/Cyclic_Ether_Formation/groups.py b/input/kinetics/families/Cyclic_Ether_Formation/groups.py index c4e80ad263..2ca34f24f8 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/groups.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/groups.py @@ -42,10 +42,10 @@ label = "R2OO", group = """ -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} +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,S] ux {3,S} """, kinetics = None, ) @@ -58,7 +58,7 @@ 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} +4 *3 [Os,S] ux {3,S} """, kinetics = None, ) @@ -68,10 +68,10 @@ label = "R2OO_SCO", group = """ -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} +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,S] ux {3,S} """, kinetics = None, ) @@ -81,10 +81,10 @@ label = "R2OO_D", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 Os u0 {2,S} {4,S} -4 *3 Os ux {3,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 Os u0 {2,S} {4,S} +4 *3 [Os,S] ux {3,S} """, kinetics = None, ) @@ -94,11 +94,11 @@ label = "R3OO", group = """ -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} +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,S] ux {4,S} """, kinetics = None, ) @@ -112,7 +112,7 @@ 2 *4 [Cd,Cs] u0 {1,S} {3,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} +5 *3 [Os,S] ux {4,S} """, kinetics = None, ) @@ -126,7 +126,7 @@ 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *5 CO u0 {2,S} {4,S} 4 *2 Os u0 {3,S} {5,S} -5 *3 Os ux {4,S} +5 *3 [Os,S] ux {4,S} """, kinetics = None, ) @@ -140,7 +140,7 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} 4 *2 Os u0 {3,S} {5,S} -5 *3 Os ux {4,S} +5 *3 [Os,S] ux {4,S} """, kinetics = None, ) @@ -154,7 +154,7 @@ 2 *4 Cd u0 {1,D} {3,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} +5 *3 [Os,S] ux {4,S} """, kinetics = None, ) @@ -164,12 +164,12 @@ label = "R4OO", group = """ -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} +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,S] ux {5,S} """, kinetics = None, ) @@ -184,7 +184,7 @@ 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} +6 *3 [Os,S] ux {5,S} """, kinetics = None, ) @@ -199,7 +199,7 @@ 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} +6 *3 [Os,S] ux {5,S} """, kinetics = None, ) @@ -214,7 +214,7 @@ 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} +6 *3 [Os,S] ux {5,S} """, kinetics = None, ) @@ -229,7 +229,7 @@ 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} +6 *3 [Os,S] ux {5,S} """, kinetics = None, ) @@ -244,7 +244,7 @@ 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} +6 *3 [Os,S] ux {5,S} """, kinetics = None, ) @@ -254,12 +254,12 @@ label = "R4OO_DSD", group = """ -1 *1 R!H 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 Os u0 {4,S} {6,S} -6 *3 Os ux {5,S} +1 *1 R!H 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 Os u0 {4,S} {6,S} +6 *3 [Os,S] ux {5,S} """, kinetics = None, ) @@ -269,13 +269,13 @@ label = "R5OO", group = """ -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} +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,S] ux {6,S} """, kinetics = None, ) @@ -291,7 +291,7 @@ 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} +7 *3 [Os,S] ux {6,S} """, kinetics = None, ) @@ -307,7 +307,7 @@ 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} +7 *3 [Os,S] ux {6,S} """, kinetics = None, ) @@ -323,7 +323,7 @@ 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} +7 *3 [Os,S] ux {6,S} """, kinetics = None, ) @@ -339,7 +339,7 @@ 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} +7 *3 [Os,S] ux {6,S} """, kinetics = None, ) @@ -355,7 +355,7 @@ 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} +7 *3 [Os,S] ux {6,S} """, kinetics = None, ) @@ -371,7 +371,7 @@ 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} +7 *3 [Os,S] ux {6,S} """, kinetics = None, ) @@ -381,13 +381,13 @@ label = "R5OO_SDSD", group = """ -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} +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,S] ux {6,S} """, kinetics = None, ) @@ -397,13 +397,13 @@ label = "R5OO_DSDS", group = """ -1 *1 R!H 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 Os u0 {5,S} {7,S} -7 *3 Os ux {6,S} +1 *1 R!H 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 Os u0 {5,S} {7,S} +7 *3 [Os,S] ux {6,S} """, kinetics = None, ) @@ -691,12 +691,19 @@ label = "OO_intra", group = """ -1 *2 Os u0 {2,S} -2 *3 Os ux {1,S} +1 *2 Os u0 {2,S} +2 *3 [Os,S] ux {1,S} """, kinetics = None, ) +entry( + index = 1, + label = "OO", + group = "OR{OOJ, OOH, OOR}", + kinetics = None, +) + entry( index = 76, label = "OOJ", @@ -732,6 +739,48 @@ kinetics = None, ) +entry( + index = 1, + label = "OS", + group = "OR{OSJ, OSH, OSR}", + kinetics = None, +) + +entry( + index = 76, + label = "OSJ", + group = +""" +1 *2 Os u0 {2,S} +2 *3 S u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 77, + label = "OSH", + group = +""" +1 *2 Os u0 {2,S} +2 *3 S u0 {1,S} {3,S} +3 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 78, + label = "OSR", + group = +""" +1 *2 Os u0 {2,S} +2 *3 S u0 {1,S} {3,S} +3 R!H u0 {2,S} +""", + kinetics = None, +) + tree( """ L1: RnOO @@ -786,9 +835,14 @@ L3: C_pri_rad_intra L2: N_rad L1: OO_intra - L2: OOJ - L2: OOH - L2: OOR + L2: OO + L3: OOJ + L3: OOH + L3: OOR + L2: OS + L3: OSJ + L3: OSH + L3: OSR """ ) diff --git a/input/kinetics/families/Cyclic_Thioether_Formation/NIST/dictionary.txt b/input/kinetics/families/Cyclic_Thioether_Formation/NIST/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/Cyclic_Thioether_Formation/NIST/reactions.py b/input/kinetics/families/Cyclic_Thioether_Formation/NIST/reactions.py new file mode 100644 index 0000000000..9511a3bdca --- /dev/null +++ b/input/kinetics/families/Cyclic_Thioether_Formation/NIST/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cyclic_Thioether_Formation/NIST" +shortDesc = u"" +longDesc = u""" + +""" + diff --git a/input/kinetics/families/Cyclic_Thioether_Formation/groups.py b/input/kinetics/families/Cyclic_Thioether_Formation/groups.py new file mode 100644 index 0000000000..16785fe0f4 --- /dev/null +++ b/input/kinetics/families/Cyclic_Thioether_Formation/groups.py @@ -0,0 +1,848 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cyclic_Thioether_Formation/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["RnSS"], products=["RS", "SR"], ownReverse=False) + +reverse = "SH+CyclicThioether_Form_Alkyl-disulfide" + +recipe(actions=[ + ['BREAK_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*1', 1, '*2'], + ['GAIN_RADICAL', '*3', '1'], + ['LOSE_RADICAL', '*1', '1'], +]) + +boundaryAtoms = ["*1", "*2"] + +entry( + index = 1, + label = "RnSS", + group = "OR{R2SS, R3SS, R4SS, R5SS}", + kinetics = None, +) + +entry( + index = 2, + label = "Y_rad_intra", + group = +""" +1 *1 R!H u1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "R2SS", + group = +""" +1 *1 R!H u1 {2,[S,D]} +2 *4 R!H u0 {1,[S,D]} {3,S} +3 *2 S u0 {2,S} {4,S} +4 *3 [Os,S] ux {3,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "R2SS_S", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Cs,CO] u0 {1,S} {3,S} +3 *2 S u0 {2,S} {4,S} +4 *3 [Os,S] ux {3,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "R2SS_SCO", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 CO u0 {1,S} {3,S} +3 *2 S u0 {2,S} {4,S} +4 *3 [Os,S] ux {3,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "R2SS_D", + group = +""" +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 S u0 {2,S} {4,S} +4 *3 [Os,S] ux {3,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "R3SS", + group = +""" +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 S u0 {3,S} {5,S} +5 *3 [Os,S] ux {4,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "R3SS_SS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *2 S u0 {3,S} {5,S} +5 *3 [Os,S] ux {4,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "R3SS_SSCO", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Cs] u0 {1,S} {3,S} +3 *5 CO u0 {2,S} {4,S} +4 *2 S u0 {3,S} {5,S} +5 *3 [Os,S] ux {4,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "R3SS_SD", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 S u0 {3,S} {5,S} +5 *3 [Os,S] ux {4,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "R3SS_DS", + group = +""" +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} +4 *2 S u0 {3,S} {5,S} +5 *3 [Os,S] ux {4,S} +""", + kinetics = None, +) + +entry( + index = 26, + label = "R4SS", + group = +""" +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 S u0 {4,S} {6,S} +6 *3 [Os,S] ux {5,S} +""", + kinetics = None, +) + +entry( + index = 29, + label = "R4SS_SSS", + group = +""" +1 *1 R!H 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 S u0 {4,S} {6,S} +6 *3 [Os,S] ux {5,S} +""", + kinetics = None, +) + +entry( + index = 23, + label = "R4SS_SSSCO", + group = +""" +1 *1 R!H 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 S u0 {4,S} {6,S} +6 *3 [Os,S] ux {5,S} +""", + kinetics = None, +) + +entry( + index = 24, + label = "R4SS_SSD", + group = +""" +1 *1 R!H 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 S u0 {4,S} {6,S} +6 *3 [Os,S] ux {5,S} +""", + kinetics = None, +) + +entry( + index = 25, + label = "R4SS_SDS", + group = +""" +1 *1 R!H 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 S u0 {4,S} {6,S} +6 *3 [Os,S] ux {5,S} +""", + kinetics = None, +) + +entry( + index = 26, + label = "R4SS_DSS", + group = +""" +1 *1 R!H 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 S u0 {4,S} {6,S} +6 *3 [Os,S] ux {5,S} +""", + kinetics = None, +) + +entry( + index = 27, + label = "R4SS_DSD", + group = +""" +1 *1 R!H 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 S u0 {4,S} {6,S} +6 *3 [Os,S] ux {5,S} +""", + kinetics = None, +) + +entry( + index = 42, + label = "R5SS", + group = +""" +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 S u0 {5,S} {7,S} +7 *3 [Os,S] ux {6,S} +""", + kinetics = None, +) + +entry( + index = 45, + label = "R5SS_SSSS", + group = +""" +1 *1 R!H 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 S u0 {5,S} {7,S} +7 *3 [Os,S] ux {6,S} +""", + kinetics = None, +) + +entry( + index = 37, + label = "R5SS_SSSSCO", + group = +""" +1 *1 R!H 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 S u0 {5,S} {7,S} +7 *3 [Os,S] ux {6,S} +""", + kinetics = None, +) + +entry( + index = 38, + label = "R5SS_SSSD", + group = +""" +1 *1 R!H 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 S u0 {5,S} {7,S} +7 *3 [Os,S] ux {6,S} +""", + kinetics = None, +) + +entry( + index = 39, + label = "R5SS_SSDS", + group = +""" +1 *1 R!H 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 S u0 {5,S} {7,S} +7 *3 [Os,S] ux {6,S} +""", + kinetics = None, +) + +entry( + index = 40, + label = "R5SS_SDSS", + group = +""" +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,Cs,CO] u0 {3,S} {5,S} +5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} +6 *2 S u0 {5,S} {7,S} +7 *3 [Os,S] ux {6,S} +""", + kinetics = None, +) + +entry( + index = 41, + label = "R5SS_DSSS", + group = +""" +1 *1 R!H 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 S u0 {5,S} {7,S} +7 *3 [Os,S] ux {6,S} +""", + kinetics = None, +) + +entry( + index = 42, + label = "R5SS_SDSD", + group = +""" +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 S u0 {5,S} {7,S} +7 *3 [Os,S] ux {6,S} +""", + kinetics = None, +) + +entry( + index = 43, + label = "R5SS_DSDS", + group = +""" +1 *1 R!H 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 S u0 {5,S} {7,S} +7 *3 [Os,S] ux {6,S} +""", + kinetics = None, +) + +entry( + index = 52, + label = "Cd_rad_out", + group = +""" +1 *1 Cd u1 {2,D} +2 R!H u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 53, + label = "Cd_rad_in", + group = +""" +1 *1 Cd u1 {2,S} +2 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 54, + label = "Cd_pri_rad_in", + group = +""" +1 *1 Cd u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 55, + label = "Cd_sec_rad_in", + group = +""" +1 *1 Cd u1 {2,S} +2 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 56, + label = "Cd_rad_in/NonDeC", + group = +""" +1 *1 Cd u1 {2,S} +2 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 57, + label = "Cd_rad_in/NonDeO", + group = +""" +1 *1 Cd u1 {2,S} +2 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 75, + label = "Cd_rad_in/NonDeN", + group = +""" +1 *1 Cd u1 {2,S} +2 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 58, + label = "Cd_rad_in/OneDe", + group = +""" +1 *1 Cd u1 {2,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 60, + label = "Cs_rad_intra", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 61, + label = "C_pri_rad_intra", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 62, + label = "C_sec_rad_intra", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 63, + label = "C_rad/H/NonDeC_intra", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 64, + label = "C_rad/H/NonDeO_intra", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Os u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 76, + label = "C_rad/H/NonDeN_intra", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 65, + label = "C_rad/H/OneDe_intra", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 66, + label = "C_ter_rad_intra", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 R!H u0 {1,S} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 67, + label = "C_rad/NonDeC_intra", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O] u0 {1,S} +3 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 68, + label = "C_rad/Cs3_intra", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 69, + label = "C_rad/NDMustO_intra", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 O u0 {1,S} +3 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 70, + label = "C_rad/OneDe_intra", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 71, + label = "C_rad/Cs2_intra", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 72, + label = "C_rad/ODMustO_intra", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 73, + label = "C_rad/TwoDe_intra", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 74, + label = "N_rad", + group = +""" +1 *1 N u1 +""", + kinetics = None, +) + +entry( + index = 75, + label = "SS_intra", + group = +""" +1 *2 S u0 {2,S} +2 *3 [Os,S] ux {1,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "SS", + group = "OR{SSJ, SSH, SSR}", + kinetics = None, +) + +entry( + index = 76, + label = "SSJ", + group = +""" +1 *2 S u0 {2,S} +2 *3 S u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 77, + label = "SSH", + group = +""" +1 *2 S u0 {2,S} +2 *3 S u0 {1,S} {3,S} +3 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 78, + label = "SSR", + group = +""" +1 *2 S u0 {2,S} +2 *3 S u0 {1,S} {3,S} +3 R!H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "SO", + group = "OR{SOJ, SOH, SOR}", + kinetics = None, +) + +entry( + index = 76, + label = "SOJ", + group = +""" +1 *2 S u0 {2,S} +2 *3 Os u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 77, + label = "SOH", + group = +""" +1 *2 S u0 {2,S} +2 *3 Os u0 {1,S} {3,S} +3 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 78, + label = "SOR", + group = +""" +1 *2 S u0 {2,S} +2 *3 Os u0 {1,S} {3,S} +3 R!H u0 {2,S} +""", + kinetics = None, +) + +tree( +""" +L1: RnSS + L2: R2SS + L3: R2SS_S + L4: R2SS_SCO + L3: R2SS_D + L2: R3SS + L3: R3SS_SS + L4: R3SS_SSCO + L3: R3SS_SD + L3: R3SS_DS + L2: R4SS + L3: R4SS_SSS + L4: R4SS_SSSCO + L3: R4SS_SSD + L3: R4SS_SDS + L3: R4SS_DSS + L3: R4SS_DSD + L2: R5SS + L3: R5SS_SSSS + L4: R5SS_SSSSCO + L3: R5SS_SSSD + L3: R5SS_SSDS + L3: R5SS_SDSS + L3: R5SS_DSSS + L3: R5SS_SDSD + L3: R5SS_DSDS +L1: Y_rad_intra + L2: Cd_rad_out + 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: Cs_rad_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 + 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_pri_rad_intra + L2: N_rad +L1: SS_intra + L2: SS + L3: SSJ + L3: SSH + L3: SSR + L2: SO + L3: SOJ + L3: SOH + L3: SOR +""" +) + diff --git a/input/kinetics/families/Cyclic_Thioether_Formation/rules.py b/input/kinetics/families/Cyclic_Thioether_Formation/rules.py new file mode 100644 index 0000000000..ba96d73c7c --- /dev/null +++ b/input/kinetics/families/Cyclic_Thioether_Formation/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cyclic_Thioether_Formation/rules" +shortDesc = u"" +longDesc = u""" + +""" + +entry( + index = 812, + label = "RnSS;Y_rad_intra;SS_intra", + kinetics = ArrheniusEP( + A = (1e+11, 's^-1'), + n = 0, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, +) + diff --git a/input/kinetics/families/Cyclic_Thioether_Formation/training/dictionary.txt b/input/kinetics/families/Cyclic_Thioether_Formation/training/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/Cyclic_Thioether_Formation/training/reactions.py b/input/kinetics/families/Cyclic_Thioether_Formation/training/reactions.py new file mode 100644 index 0000000000..19aea96314 --- /dev/null +++ b/input/kinetics/families/Cyclic_Thioether_Formation/training/reactions.py @@ -0,0 +1,10 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cyclic_Ether_Formation/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + diff --git a/input/kinetics/families/Diels_alder_addition/groups.py b/input/kinetics/families/Diels_alder_addition/groups.py index 90f965ee84..819eeeaead 100644 --- a/input/kinetics/families/Diels_alder_addition/groups.py +++ b/input/kinetics/families/Diels_alder_addition/groups.py @@ -24,10 +24,10 @@ index = 1, label = "diene_out", group = """ -1 *3 Cd u0 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} +1 *3 [Cd,Od,S2d,S4d,S6d,N3d,N5d] u0 {2,D} +2 *4 [Cd,S4d,S6d,N3d,N5d] u0 {1,D} {3,S} +3 *5 [Cd,S4d,S6d,N3d,N5d] u0 {2,S} {4,D} +4 *6 [Cd,Od,S2d,S4d,S6d,N3d,N5d] u0 {3,D} """, kinetics = None, ) @@ -37,8 +37,8 @@ label = "diene_in", group = """ -1 *4 Cd u0 {2,S} -2 *5 Cd u0 {1,S} +1 *4 [Cd,S4d,S6d,N3d,N5d] u0 {2,S} +2 *5 [Cd,S4d,S6d,N3d,N5d] u0 {1,S} """, kinetics = None, ) @@ -55,8 +55,8 @@ label = "ene", group = """ -1 *1 C u0 {2,D} -2 *2 C u0 {1,D} +1 *1 [Cd,Cdd,Od,S2d,S4d,S6d,N3d,N5d] u0 {2,D} +2 *2 [Cd,Od,S2d,S4d,S6d,N3d,N5d] u0 {1,D} """, kinetics = None, ) @@ -116,8 +116,8 @@ label = "yne", group = """ -1 *1 Ct u0 {2,T} -2 *2 Ct u0 {1,T} +1 *1 [Ct,S4t,S6t,S6td,S6tt,N3t,N5t] u0 {2,T} +2 *2 [Ct,S4t,S6t,S6td,S6tt,N3t,N5t] u0 {1,T} """, kinetics = None, ) @@ -199,13 +199,13 @@ label = "diene_5ring_H_Nd_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {6,S} {7,S} -5 *7 H u0 {1,S} -6 *8 C u0 {1,S} {4,S} -7 *9 [Cs,O] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {6,S} {7,S} +5 *7 H u0 {1,S} +6 *8 C u0 {1,S} {4,S} +7 *9 [Cs,O,S] u0 {4,S} """, kinetics = None, ) @@ -215,13 +215,13 @@ label = "diene_5ring_Nd_Nd_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {6,S} {7,S} -5 *7 [Cs,O] u0 {1,S} -6 *8 C u0 {1,S} {4,S} -7 *9 [Cs,O] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {6,S} {7,S} +5 *7 [Cs,O,S] u0 {1,S} +6 *8 C u0 {1,S} {4,S} +7 *9 [Cs,O,S] u0 {4,S} """, kinetics = None, ) @@ -265,14 +265,14 @@ label = "diene_unsub_monosubNd_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {4,S} -8 [Cs,O] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {4,S} +8 [Cs,O,S] u0 {4,S} """, kinetics = None, ) @@ -282,14 +282,14 @@ label = "diene_unsub_monosubDe_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {4,S} -8 [Cd,Ct,Cb,CO] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {4,S} +8 [Cd,Ct,Cb,CO,CS] u0 {4,S} """, kinetics = None, ) @@ -316,14 +316,14 @@ label = "diene_unsub_disubNd2_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O] u0 {4,S} -8 [Cs,O] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 [Cs,O,S] u0 {4,S} +8 [Cs,O,S] u0 {4,S} """, kinetics = None, ) @@ -333,14 +333,14 @@ label = "diene_unsub_disubNdDe_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O] u0 {4,S} -8 [Cd,Ct,Cb,CO] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 [Cs,O,S] u0 {4,S} +8 [Cd,Ct,Cb,CO,CS] u0 {4,S} """, kinetics = None, ) @@ -350,14 +350,14 @@ label = "diene_unsub_disubDe2_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {4,S} -8 [Cd,Ct,Cb,CO] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {4,S} +8 [Cd,Ct,Cb,CO,CS] u0 {4,S} """, kinetics = None, ) @@ -384,14 +384,14 @@ label = "diene_monosubNd_monosubNd_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cs,O] u0 {1,S} -7 *8 [Cs,O] u0 {4,S} -8 H u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 *7 [Cs,O,S] u0 {1,S} +7 *8 [Cs,O,S] u0 {4,S} +8 H u0 {4,S} """, kinetics = None, ) @@ -401,14 +401,14 @@ label = "diene_monosubNd_monosubDe_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cs,O] u0 {1,S} -7 *8 [Cd,Ct,Cb,CO] u0 {4,S} -8 H u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 *7 [Cs,O,S] u0 {1,S} +7 *8 [Cd,Ct,Cb,CO,CS] u0 {4,S} +8 H u0 {4,S} """, kinetics = None, ) @@ -418,14 +418,14 @@ label = "diene_monosubDe_monosubDe_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cd,Ct,Cb,CO] u0 {1,S} -7 *8 [Cd,Ct,Cb,CO] u0 {4,S} -8 H u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 *7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +7 *8 [Cd,Ct,Cb,CO,CS] u0 {4,S} +8 H u0 {4,S} """, kinetics = None, ) @@ -452,14 +452,14 @@ label = "diene_monosubNd_disubNd2_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cs,O] u0 {1,S} -7 *8 [Cs,O] u0 {4,S} -8 *9 [Cs,O] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 *7 [Cs,O,S] u0 {1,S} +7 *8 [Cs,O,S] u0 {4,S} +8 *9 [Cs,O,S] u0 {4,S} """, kinetics = None, ) @@ -469,14 +469,14 @@ label = "diene_monosubNd_disubNdDe_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cs,O] u0 {1,S} -7 *8 [Cs,O] u0 {4,S} -8 *9 [Cd,Ct,Cb,CO] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 *7 [Cs,O,S] u0 {1,S} +7 *8 [Cs,O,S] u0 {4,S} +8 *9 [Cd,Ct,Cb,CO,CS] u0 {4,S} """, kinetics = None, ) @@ -486,14 +486,14 @@ label = "diene_monosubNd_disubDe2_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cs,O] u0 {1,S} -7 *8 [Cd,Ct,Cb,CO] u0 {4,S} -8 *9 [Cd,Ct,Cb,CO] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 *7 [Cs,O,S] u0 {1,S} +7 *8 [Cd,Ct,Cb,CO,CS] u0 {4,S} +8 *9 [Cd,Ct,Cb,CO,CS] u0 {4,S} """, kinetics = None, ) @@ -503,14 +503,14 @@ label = "diene_monosubDe_disubNd2_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cd,Ct,Cb,CO] u0 {1,S} -7 *8 [Cs,O] u0 {4,S} -8 *9 [Cs,O] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 *7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +7 *8 [Cs,O,S] u0 {4,S} +8 *9 [Cs,O,S] u0 {4,S} """, kinetics = None, ) @@ -520,14 +520,14 @@ label = "diene_monosubDe_disubNdDe_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cd,Ct,Cb,CO] u0 {1,S} -7 *8 [Cs,O] u0 {4,S} -8 *9 [Cd,Ct,Cb,CO] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 *7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +7 *8 [Cs,O,S] u0 {4,S} +8 *9 [Cd,Ct,Cb,CO,CS] u0 {4,S} """, kinetics = None, ) @@ -537,14 +537,14 @@ label = "diene_monosubDe_disubDe2_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cd,Ct,Cb,CO] u0 {1,S} -7 *8 [Cd,Ct,Cb,CO] u0 {4,S} -8 *9 [Cd,Ct,Cb,CO] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 *7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +7 *8 [Cd,Ct,Cb,CO,CS] u0 {4,S} +8 *9 [Cd,Ct,Cb,CO,CS] u0 {4,S} """, kinetics = None, ) @@ -571,14 +571,14 @@ label = "diene_disubNd2_disubNd2_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 *7 [Cs,O] u0 {1,S} -6 *8 [Cs,O] u0 {1,S} -7 *9 [Cs,O] u0 {4,S} -8 *10 [Cs,O] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 *7 [Cs,O,S] u0 {1,S} +6 *8 [Cs,O,S] u0 {1,S} +7 *9 [Cs,O,S] u0 {4,S} +8 *10 [Cs,O,S] u0 {4,S} """, kinetics = None, ) @@ -588,14 +588,14 @@ label = "diene_disubNd2_disubDe_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 *7 [Cs,O] u0 {1,S} -6 *8 [Cs,O] u0 {1,S} -7 *9 R!H u0 {4,S} -8 *10 [Cd,Ct,Cb,CO] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 *7 [Cs,O,S] u0 {1,S} +6 *8 [Cs,O,S] u0 {1,S} +7 *9 R!H u0 {4,S} +8 *10 [Cd,Ct,Cb,CO,CS] u0 {4,S} """, kinetics = None, ) @@ -605,14 +605,14 @@ label = "diene_disubDe_disubDe_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 *7 R!H u0 {1,S} -6 *8 [Cd,Ct,Cb,CO] u0 {1,S} -7 *9 R!H u0 {4,S} -8 *10 [Cd,Ct,Cb,CO] u0 {4,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 *7 R!H u0 {1,S} +6 *8 [Cd,Ct,Cb,CO,CS] u0 {1,S} +7 *9 R!H u0 {4,S} +8 *10 [Cd,Ct,Cb,CO,CS] u0 {4,S} """, kinetics = None, ) @@ -635,10 +635,10 @@ label = "diene_in_HNd", group = """ -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 H u0 {1,S} -4 [Cs,O] u0 {2,S} +1 *4 Cd u0 {2,S} {3,S} +2 *5 Cd u0 {1,S} {4,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -648,10 +648,10 @@ label = "diene_in_HDe", group = """ -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *4 Cd u0 {2,S} {3,S} +2 *5 Cd u0 {1,S} {4,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -661,10 +661,10 @@ label = "diene_in_NdH", group = """ -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 [Cs,O] u0 {1,S} -4 H u0 {2,S} +1 *4 Cd u0 {2,S} {3,S} +2 *5 Cd u0 {1,S} {4,S} +3 [Cs,O,S] u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -674,10 +674,10 @@ label = "diene_in_DeH", group = """ -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {2,S} +1 *4 Cd u0 {2,S} {3,S} +2 *5 Cd u0 {1,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -687,10 +687,10 @@ label = "diene_in_Nd2", group = """ -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {2,S} +1 *4 Cd u0 {2,S} {3,S} +2 *5 Cd u0 {1,S} {4,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -700,10 +700,10 @@ label = "diene_in_NdDe", group = """ -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *4 Cd u0 {2,S} {3,S} +2 *5 Cd u0 {1,S} {4,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -713,10 +713,10 @@ label = "diene_in_DeNd", group = """ -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O] u0 {2,S} +1 *4 Cd u0 {2,S} {3,S} +2 *5 Cd u0 {1,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -726,10 +726,10 @@ label = "diene_in_De2", group = """ -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *4 Cd u0 {2,S} {3,S} +2 *5 Cd u0 {1,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -769,12 +769,12 @@ label = "ene_2H_HNd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -784,12 +784,12 @@ label = "ene_2H_HDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -814,12 +814,12 @@ label = "ene_HNd_2H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -829,12 +829,12 @@ label = "ene_HDe_2H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -859,12 +859,12 @@ label = "ene_HNd_HNd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -874,12 +874,12 @@ label = "ene_HNd_HDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -889,12 +889,12 @@ label = "ene_HDe_HNd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -904,12 +904,12 @@ label = "ene_HDe_HDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -934,12 +934,12 @@ label = "ene_2H_Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -949,12 +949,12 @@ label = "ene_2H_NdDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -964,12 +964,12 @@ label = "ene_2H_De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -994,12 +994,12 @@ label = "ene_Nd2_2H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -1009,12 +1009,12 @@ label = "ene_NdDe_2H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -1024,12 +1024,12 @@ label = "ene_De2_2H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -1054,12 +1054,12 @@ label = "ene_HNd_Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 H u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1069,12 +1069,12 @@ label = "ene_HNd_NdDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 H u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1084,12 +1084,12 @@ label = "ene_HNd_De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1099,12 +1099,12 @@ label = "ene_HDe_Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1114,12 +1114,12 @@ label = "ene_HDe_NdDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1129,12 +1129,12 @@ label = "ene_HDe_De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1159,12 +1159,12 @@ label = "ene_Nd2_HNd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1174,12 +1174,12 @@ label = "ene_Nd2_HDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1189,12 +1189,12 @@ label = "ene_NdDe_HNd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1204,12 +1204,12 @@ label = "ene_NdDe_HDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1219,12 +1219,12 @@ label = "ene_De2_HNd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1234,12 +1234,12 @@ label = "ene_De2_HDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1264,12 +1264,12 @@ label = "ene_Nd2_Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1279,12 +1279,12 @@ label = "ene_Nd2_NdDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1294,12 +1294,12 @@ label = "ene_Nd2_De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1309,12 +1309,12 @@ label = "ene_NdDe_Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1324,12 +1324,12 @@ label = "ene_NdDe_NdDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1339,12 +1339,12 @@ label = "ene_NdDe_De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1354,12 +1354,12 @@ label = "ene_De2_Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cs,O] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1369,12 +1369,12 @@ label = "ene_De2_NdDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1384,12 +1384,12 @@ label = "ene_De2_De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Disproportionation/groups.py b/input/kinetics/families/Disproportionation/groups.py index f3936be5b1..66cb8db477 100644 --- a/input/kinetics/families/Disproportionation/groups.py +++ b/input/kinetics/families/Disproportionation/groups.py @@ -140,6 +140,17 @@ kinetics = None, ) +entry( + index = 8, + label = "S2b", + group = +""" +1 *1 S u1 p2 {2,S} +2 S u1 p2 {1,S} +""", + kinetics = None, +) + entry( index = 3, label = "Y_1centerbirad", @@ -171,6 +182,27 @@ kinetics = None, ) +entry( + index = 700, + label = "CS_birad_triplet", + group = +""" +1 *1 C u2 {2,D} +2 S2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 701, + label = "S_atom_triplet", + group = +""" +1 *1 S2s u2 p2 +""", + kinetics = None, +) + entry( index = 5, label = "CH2_triplet", @@ -319,7 +351,7 @@ group = """ 1 *1 O u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -329,19 +361,8 @@ label = "S_rad", group = """ -1 *1 S u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 8, - label = "S2b", - group = -""" -1 *1 S u1 {2,S} -2 S u1 {1,S} +1 *1 S u1 px {2,S} +2 R u0 {1,S} """, kinetics = None, ) @@ -351,8 +372,8 @@ label = "S_pri_rad", group = """ -1 *1 S u1 {2,S} -2 H u0 {1,S} +1 *1 S u1 p2 {2,S} +2 H u0 {1,S} """, kinetics = None, ) @@ -362,8 +383,8 @@ label = "S_sec_rad", group = """ -1 *1 S u1 {2,S} -2 R!H u0 {1,S} +1 *1 S u1 p2 {2,S} +2 R!H u0 {1,S} """, kinetics = None, ) @@ -373,8 +394,8 @@ label = "S_rad/NonDeC", group = """ -1 *1 S u1 {2,S} -2 Cs u0 {1,S} +1 *1 S u1 p2 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) @@ -384,8 +405,8 @@ label = "S_rad/NonDeS", group = """ -1 *1 S u1 {2,S} -2 S u0 {1,S} +1 *1 S2s u1 p2 {2,S} +2 S u0 {1,S} """, kinetics = None, ) @@ -395,8 +416,8 @@ label = "S_rad/OneDe", group = """ -1 *1 S u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 S u1 p2 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -473,14 +494,26 @@ kinetics = None, ) +entry( + index = 703, + label = "Cd_rad/NonDeS", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 S u0 {1,S} +""", + kinetics = None, +) + entry( index = 28, label = "Cd_rad/OneDe", group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -552,7 +585,67 @@ """ 1 *1 C u1 {2,D} {3,S} 2 O u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 710, + label = "CS_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 711, + label = "CS_pri_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 712, + label = "CS_sec_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 713, + label = "CS_rad/NonDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 714, + label = "CS_rad/OneDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -674,6 +767,32 @@ kinetics = None, ) +entry( + index = 719, + label = "C_rad/H2/CS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 720, + label = "C_rad/H2/S", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + entry( index = 212, label = "C_rad/H2/N", @@ -718,10 +837,10 @@ label = "C_rad/H/NonDeO", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O] u0 {1,S} """, kinetics = None, ) @@ -731,10 +850,10 @@ label = "C_rad/H/CsO", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 O u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) @@ -770,10 +889,10 @@ label = "C_rad/H/NonDeS", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 [Cs,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -809,10 +928,10 @@ label = "C_rad/H/OneDe", 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 [Cs,O,S,N] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} """, kinetics = None, ) @@ -822,10 +941,10 @@ label = "C_rad/H/OneDeC", 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 Cs u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -835,10 +954,23 @@ label = "C_rad/H/OneDeO", 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 O u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 400, + label = "C_rad/H/OneDeS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) @@ -848,10 +980,10 @@ label = "C_rad/H/OneDeN", 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 N u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) @@ -861,10 +993,10 @@ label = "C_rad/H/TwoDe", 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 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -926,10 +1058,10 @@ label = "C_rad/OneDe", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -939,10 +1071,10 @@ label = "C_rad/Cs2", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -952,10 +1084,10 @@ label = "C_rad/ODMustO", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 O u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -965,10 +1097,10 @@ label = "C_rad/TwoDe", 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 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -978,10 +1110,10 @@ label = "C_rad/Cs", 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 Cs u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -991,10 +1123,10 @@ label = "C_rad/TDMustO", 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 O u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) @@ -1004,10 +1136,10 @@ label = "C_rad/ThreeDe", 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 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1061,9 +1193,9 @@ label = "N3s_rad/H/NonDe", group = """ -1 *1 N3s u1 {2,S} {3,S} -2 [Cs,N3s,Os] u0 {1,S} -3 H u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 [Cs,N3s,Os,S2s] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -1092,6 +1224,18 @@ kinetics = None, ) +entry( + index = 221, + label = "N3s_rad/H/NonDeS", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + entry( index = 222, label = "N3s_rad/H/NonDeN", @@ -1109,9 +1253,9 @@ label = "N3s_rad/H/OneDe", group = """ -1 *1 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -3 H u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5d] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -1133,9 +1277,9 @@ label = "N3s_rad/NonDe2", group = """ -1 *1 N3s u1 {2,S} {3,S} -2 [Cs,N3s,Os] u0 {1,S} -3 [Cs,N3s,Os] u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 [Cs,N3s,Os,S2s] u0 {1,S} +3 [Cs,N3s,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -1145,9 +1289,9 @@ label = "N3s_rad/OneDe", group = """ -1 *1 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -3 [Cs,N3s,Os] u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5d] u0 {1,S} +3 [Cs,N3s,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -1157,9 +1301,9 @@ label = "N3s_rad/TwoDe", group = """ -1 *1 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5d] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) @@ -1279,9 +1423,9 @@ label = "Cdpri_Rrad", group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} +1 *2 Cd u0 {2,S} {3,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} """, kinetics = None, ) @@ -1351,9 +1495,9 @@ label = "COpri_Rrad", group = """ -1 *2 CO u0 {2,S} {3,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} +1 *2 CO u0 {2,S} {3,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} """, kinetics = None, ) @@ -1423,9 +1567,9 @@ label = "O_Rrad", group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} +1 *2 O u0 {2,S} {3,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} """, kinetics = None, ) @@ -1489,6 +1633,45 @@ """, kinetics = None, ) + +entry( + index = 240, + label = "O_Srad", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 241, + label = "O_SradOd", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 S u1 p[0,1] {1,S} {4,D} +3 *4 H u0 {1,S} +4 [Od,S2d] u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 242, + label = "O_SradOdOd", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 S6dd u1 p0 {1,S} {4,D} {5,D} +3 *4 H u0 {1,S} +4 [Od,S2d] u0 {2,D} +5 [Od,S2d] u0 {2,D} +""", + kinetics = None, +) entry( index = 82, @@ -1543,11 +1726,11 @@ label = "Cmethyl_Rrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} """, kinetics = None, ) @@ -1641,11 +1824,11 @@ label = "Cpri_Rrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 R!H u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 R!H u0 {1,S} """, kinetics = None, ) @@ -1655,11 +1838,11 @@ label = "C/H2/Nd_Rrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -1706,6 +1889,20 @@ kinetics = None, ) +entry( + index = 730, + label = "C/H2/Nd_CSrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CS u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + entry( index = 97, label = "C/H2/Nd_Orad", @@ -1753,11 +1950,11 @@ label = "C/H2/De_Rrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1767,11 +1964,11 @@ label = "C/H2/De_Csrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1781,11 +1978,11 @@ label = "C/H2/De_Cdrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1795,11 +1992,11 @@ label = "C/H2/De_COrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1809,11 +2006,11 @@ label = "C/H2/De_Orad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1823,11 +2020,11 @@ label = "C/H2/De_Nrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1837,11 +2034,11 @@ label = "Csec_Rrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 R!H u0 {1,S} -5 R!H u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 R!H u0 {1,S} +5 R!H u0 {1,S} """, kinetics = None, ) @@ -1851,11 +2048,11 @@ label = "C/H/NdNd_Rrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -1935,11 +2132,11 @@ label = "C/H/NdDe_Rrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1949,11 +2146,11 @@ label = "C/H/NdDe_Csrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1963,11 +2160,11 @@ label = "C/H/NdDe_Cdrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1977,11 +2174,11 @@ label = "C/H/NdDe_COrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1991,11 +2188,11 @@ label = "C/H/NdDe_Orad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2005,11 +2202,11 @@ label = "C/H/NdDe_Nrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2019,11 +2216,11 @@ label = "C/H/DeDe_Rrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2033,11 +2230,11 @@ label = "C/H/DeDe_Csrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2047,11 +2244,11 @@ label = "C/H/DeDe_Cdrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2061,11 +2258,11 @@ label = "C/H/DeDe_COrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2075,11 +2272,11 @@ label = "C/H/DeDe_Orad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2089,11 +2286,11 @@ label = "C/H/DeDe_Nrad", group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2218,10 +2415,10 @@ label = "N3s/H/Deloc_s_Rrad", group = """ -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2400,10 +2597,10 @@ label = "Cds/H/Deloc_d_Rrad", group = """ -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 R!H u1 {1,D} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2585,10 +2782,10 @@ label = "N3s/H/Deloc_s_Rbirad", group = """ -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 N u2 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 N u2 {1,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2598,10 +2795,10 @@ label = "N5H_s_Rbirad", group = """ -1 *2 [N5s,N5d] u0 {2,S} {3,S} {4,S} -2 *3 N u2 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 [N5s,N5d] u0 {2,S} {3,S} {4,S} +2 *3 N u2 {1,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2624,13 +2821,13 @@ label = "Cmethyl_Csrad/H/Cd", group = """ -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} +1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} 2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} """, kinetics = None, ) @@ -2640,13 +2837,13 @@ label = "C/H2/Nd_Csrad/H/Cd", group = """ -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} +1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} 5 [Cs,O,S] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {2,S} """, kinetics = None, ) @@ -2656,13 +2853,13 @@ label = "C/H2/De_Csrad/H/Cd", group = """ -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} +1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} """, kinetics = None, ) @@ -2672,13 +2869,13 @@ label = "C/H/NdMd_Csrad/H/Cd", group = """ -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} +1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} """, kinetics = None, ) @@ -2689,13 +2886,13 @@ label = "C/H/NdDe_Csrad/H/Cd", group = """ -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} +1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} """, kinetics = None, ) @@ -2705,13 +2902,13 @@ label = "C/H/DeDe_Csrad/H/Cd", group = """ -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} +1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} """, kinetics = None, ) @@ -2747,6 +2944,8 @@ L2: Y_1centerbirad L3: CO_birad_triplet L3: O_atom_triplet + L3: CS_birad_triplet + L3: S_atom_triplet L3: CH2_triplet L3: NH_triplet L2: Y_rad @@ -2773,6 +2972,7 @@ L5: Cd_rad/NonDeC L5: Cd_rad/NonDeN L5: Cd_rad/NonDeO + L5: Cd_rad/NonDeS L5: Cd_rad/OneDe L3: Cb_rad L3: CO_rad @@ -2780,6 +2980,11 @@ L4: CO_sec_rad L5: CO_rad/NonDe L5: CO_rad/OneDe + L3: CS_rad + L4: CS_pri_rad + L4: CS_sec_rad + L5: CS_rad/NonDe + L5: CS_rad/OneDe L3: Cs_rad L4: C_methyl L4: C_pri_rad @@ -2789,19 +2994,22 @@ L5: C_rad/H2/Cb L5: C_rad/H2/CO L5: C_rad/H2/O + L5: C_rad/H2/CS + L5: C_rad/H2/S L5: C_rad/H2/N L4: C_sec_rad L5: C_rad/H/NonDeC L5: C_rad/H/NonDeO L6: C_rad/H/CsO L6: C_rad/H/O2 - L5: C_rad/H/NonDeN L5: C_rad/H/NonDeS L6: C_rad/H/CsS L6: C_rad/H/S2 + L5: C_rad/H/NonDeN L5: C_rad/H/OneDe L6: C_rad/H/OneDeC L6: C_rad/H/OneDeO + L6: C_rad/H/OneDeS L6: C_rad/H/OneDeN L5: C_rad/H/TwoDe L4: C_ter_rad @@ -2822,6 +3030,7 @@ L6: N3s_rad/H/NonDe L7: N3s_rad/H/NonDeC L7: N3s_rad/H/NonDeO + L7: N3s_rad/H/NonDeS L7: N3s_rad/H/NonDeN L6: N3s_rad/H/OneDe L5: N3s_rad_sec @@ -2857,6 +3066,9 @@ L5: O_COrad L5: O_Orad L5: O_Nrad + L5: O_Srad + L6: O_SradOd + L7: O_SradOdOd L4: S_Rrad L5: S_Csrad L5: S_Cdrad @@ -2875,6 +3087,7 @@ L7: C/H2/Nd_Csrad/H/Cd L6: C/H2/Nd_Cdrad L6: C/H2/Nd_COrad + L6: C/H2/Nd_CSrad L6: C/H2/Nd_Orad L6: C/H2/Nd_Nrad L6: C/H2/Nd_Srad @@ -3001,8 +3214,8 @@ group = """ 1 *3 [C,Si] u0 p1 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} -3 *4 H u0 {2,S} +2 *2 R!H ux {1,[S,D,T]} {3,S} +3 *4 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -3016,8 +3229,8 @@ group = """ 1 *3 [C,Si] u0 p2 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} -3 *4 H u0 {2,S} +2 *2 R!H ux {1,[S,D,T]} {3,S} +3 *4 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -3030,9 +3243,9 @@ label = "XH_N_birad_singlet", group = """ -1 *3 N u0 p2 {2,[S,D]} -2 *2 R!H ux {1,[S,D]} {3,S} -3 *4 H u0 {2,S} +1 *3 N u0 p2 {2,[S,D]} +2 *2 R!H ux {1,[S,D]} {3,S} +3 *4 H u0 {2,S} """, shortDesc = u"""""", longDesc = diff --git a/input/kinetics/families/Disproportionation/training/dictionary.txt b/input/kinetics/families/Disproportionation/training/dictionary.txt index 881e5a6f2c..a2ba3bcc1f 100644 --- a/input/kinetics/families/Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/Disproportionation/training/dictionary.txt @@ -30,9 +30,9 @@ multiplicity 3 2 O u1 p2 c0 {1,S} HO2 -1 *1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 *4 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} C2H3 multiplicity 2 @@ -47,4 +47,44 @@ C2H2_1 2 *2 C u0 p0 c0 {1,T} {4,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} + +NO2 +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 *1 O u1 p2 c0 {1,S} + +N2H3 +multiplicity 2 +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *3 N u1 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +N2H2 +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *3 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HONO +1 *1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 *4 H u0 p0 c0 {1,S} + +HOSO2 +multiplicity 2 +1 *3 S u1 p0 c0 {2,S} {3,D} {4,D} +2 *2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +5 *4 H u0 p0 c0 {2,S} + +SO3 +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} diff --git a/input/kinetics/families/Disproportionation/training/reactions.py b/input/kinetics/families/Disproportionation/training/reactions.py index df2e9b228a..c9a5e367aa 100644 --- a/input/kinetics/families/Disproportionation/training/reactions.py +++ b/input/kinetics/families/Disproportionation/training/reactions.py @@ -56,7 +56,20 @@ Derived from fitting to a complex mechanism for C2H3 + O2 = C2H2 + HO2 """, ) - - - + +entry( + index = 3, + label = "N2H3 + NO2 <=> N2H2 + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.40e+55, 'cm^3/(mol*s)'), n=-16.7, Ea=(-14397, 'cal/mol'), T0=(1, 'K'), Tmin = (800, 'K'), Tmax = (3000, 'K')), + rank = 2, + shortDesc = u"""""", + longDesc = +u""" +P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 +p. 278 +P = 1 atm +calculations done at the CCSD(T)/6-311++G(3df,2p)//B3LYP/6-311++G(3df,2p) level of theoty +""", +) diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py index 556df77388..7340b5dce5 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py @@ -4,7 +4,9 @@ name = "HO2_Elimination_from_PeroxyRadical/groups" shortDesc = u"" longDesc = u""" - +Sulfur was added to this family, and is treated the same as oxygen. +Ideally we would like to branch this into a new family "HS2_Elimination_from_PerthiylRadical" +once relevant kinetic data is available """ template(reactants=["R2OO"], products=["R=R", "OOH"], ownReverse=False) @@ -25,11 +27,11 @@ label = "R2OO", group = """ -1 *1 [C,Si,O,N] u0 {2,S} {5,S} -2 *2 [C,Si,N] u0 {1,S} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} +1 *1 [C,Si,O,S,N] u0 {2,S} {5,S} +2 *2 [C,Si,N,S] u0 {1,S} {3,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} """, kinetics = None, ) @@ -39,11 +41,11 @@ label = "R2OO_0H", group = """ -1 *1 Cd u0 {2,S} {5,S} -2 *2 C u0 {1,S} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} +1 *1 Cd u0 {2,S} {5,S} +2 *2 C u0 {1,S} {3,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} """, kinetics = None, ) @@ -53,13 +55,13 @@ label = "R2OO_0H_2H", group = """ -1 *1 Cd u0 {2,S} {5,S} -2 *2 C u0 {1,S} {3,S} {6,S} {7,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {2,S} -7 H u0 {2,S} +1 *1 Cd u0 {2,S} {5,S} +2 *2 C u0 {1,S} {3,S} {6,S} {7,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} """, kinetics = None, ) @@ -69,11 +71,11 @@ label = "R2OO_O", group = """ -1 *1 O u0 {2,S} {5,S} -2 *2 C u0 {1,S} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} +1 *1 [O,S] u0 {2,S} {5,S} +2 *2 C u0 {1,S} {3,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} """, kinetics = None, ) @@ -83,13 +85,13 @@ label = "R2OO_O_HNd", group = """ -1 *1 O u0 {2,S} {5,S} -2 *2 C u0 {1,S} {3,S} {6,S} {7,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {2,S} -7 C u0 {2,S} +1 *1 [O,S] u0 {2,S} {5,S} +2 *2 C u0 {1,S} {3,S} {6,S} {7,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {2,S} +7 C u0 {2,S} """, kinetics = None, ) @@ -99,13 +101,13 @@ label = "R2OO_2H", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {1,S} """, kinetics = None, ) @@ -115,15 +117,15 @@ label = "R2OO_2H_2H", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -133,15 +135,15 @@ label = "R2OO_2H_HNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {2,S} -9 [Cs,O] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -151,15 +153,15 @@ label = "R2OO_2H_HDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -169,16 +171,16 @@ label = "R2OO_2H_HCd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {2,S} -9 Cd u0 {2,S} {10,D} -10 Cd u0 {9,D} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 Cd u0 {2,S} {10,D} +10 Cd u0 {9,D} """, kinetics = None, ) @@ -188,15 +190,15 @@ label = "R2OO_2H_NdNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 [Cs,O] u0 {2,S} -9 [Cs,O] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 [Cs,O,S] u0 {2,S} +9 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -206,15 +208,15 @@ label = "R2OO_2H_NdDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 [Cs,O] u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 [Cs,O,S] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -224,15 +226,15 @@ label = "R2OO_2H_DeDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 [Cd,Ct,Cb,CO] u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -242,13 +244,13 @@ label = "R2OO_HNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O] u0 {1,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -258,15 +260,15 @@ label = "R2OO_HNd_2H", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O] u0 {1,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 [Cs,O,S] u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -276,15 +278,15 @@ label = "R2OO_HNd_HNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O] u0 {1,S} -8 H u0 {2,S} -9 [Cs,O] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 [Cs,O,S] u0 {1,S} +8 H u0 {2,S} +9 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -294,15 +296,15 @@ label = "R2OO_HNd_HDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O] u0 {1,S} -8 H u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 [Cs,O,S] u0 {1,S} +8 H u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -312,15 +314,15 @@ label = "R2OO_HNd_NdNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O] u0 {1,S} -8 [Cs,O] u0 {2,S} -9 [Cs,O] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 [Cs,O,S] u0 {1,S} +8 [Cs,O,S] u0 {2,S} +9 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -330,15 +332,15 @@ label = "R2OO_HNd_NdDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O] u0 {1,S} -8 [Cs,O] u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 [Cs,O,S] u0 {1,S} +8 [Cs,O,S] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -348,15 +350,15 @@ label = "R2OO_HNd_DeDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O] u0 {1,S} -8 [Cd,Ct,Cb,CO] u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 [Cs,O,S] u0 {1,S} +8 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -366,13 +368,13 @@ label = "R2OO_HDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -382,15 +384,15 @@ label = "R2OO_HDe_2H", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -400,15 +402,15 @@ label = "R2OO_HDe_HNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 H u0 {2,S} -9 [Cs,O] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 H u0 {2,S} +9 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -418,15 +420,15 @@ label = "R2OO_HDe_HDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 H u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 H u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -436,15 +438,15 @@ label = "R2OO_HDe_NdNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 [Cs,O] u0 {2,S} -9 [Cs,O] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 [Cs,O,S] u0 {2,S} +9 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -454,15 +456,15 @@ label = "R2OO_HDe_NdDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 [Cs,O] u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 [Cs,O,S] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -472,15 +474,15 @@ label = "R2OO_HDe_DeDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 [Cd,Ct,Cb,CO] u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 H u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -490,13 +492,13 @@ label = "R2OO_NdNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O] u0 {1,S} -7 [Cs,O] u0 {1,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cs,O,S] u0 {1,S} +7 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -506,15 +508,15 @@ label = "R2OO_NdNd_2H", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O] u0 {1,S} -7 [Cs,O] u0 {1,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cs,O,S] u0 {1,S} +7 [Cs,O,S] u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -524,15 +526,15 @@ label = "R2OO_NdNd_HNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O] u0 {1,S} -7 [Cs,O] u0 {1,S} -8 H u0 {2,S} -9 [Cs,O] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cs,O,S] u0 {1,S} +7 [Cs,O,S] u0 {1,S} +8 H u0 {2,S} +9 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -542,15 +544,15 @@ label = "R2OO_NdNd_HDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O] u0 {1,S} -7 [Cs,O] u0 {1,S} -8 H u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cs,O,S] u0 {1,S} +7 [Cs,O,S] u0 {1,S} +8 H u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -560,15 +562,15 @@ label = "R2OO_NdNd_NdNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O] u0 {1,S} -7 [Cs,O] u0 {1,S} -8 [Cs,O] u0 {2,S} -9 [Cs,O] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cs,O,S] u0 {1,S} +7 [Cs,O,S] u0 {1,S} +8 [Cs,O,S] u0 {2,S} +9 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -578,15 +580,15 @@ label = "R2OO_NdNd_NdDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O] u0 {1,S} -7 [Cs,O] u0 {1,S} -8 [Cs,O] u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cs,O,S] u0 {1,S} +7 [Cs,O,S] u0 {1,S} +8 [Cs,O,S] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -596,15 +598,15 @@ label = "R2OO_NdNd_DeDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O] u0 {1,S} -7 [Cs,O] u0 {1,S} -8 [Cd,Ct,Cb,CO] u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cs,O,S] u0 {1,S} +7 [Cs,O,S] u0 {1,S} +8 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -614,13 +616,13 @@ label = "R2OO_NdDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O] u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cs,O,S] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -630,15 +632,15 @@ label = "R2OO_NdDe_2H", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O] u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cs,O,S] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -648,15 +650,15 @@ label = "R2OO_NdDe_HNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O] u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 H u0 {2,S} -9 [Cs,O] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cs,O,S] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 H u0 {2,S} +9 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -666,15 +668,15 @@ label = "R2OO_NdDe_HDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O] u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 H u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cs,O,S] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 H u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -684,15 +686,15 @@ label = "R2OO_NdDe_NdNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O] u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 [Cs,O] u0 {2,S} -9 [Cs,O] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cs,O,S] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 [Cs,O,S] u0 {2,S} +9 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -702,15 +704,15 @@ label = "R2OO_NdDe_NdDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O] u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 [Cs,O] u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cs,O,S] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 [Cs,O,S] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -720,15 +722,15 @@ label = "R2OO_NdDe_DeDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O] u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 [Cd,Ct,Cb,CO] u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cs,O,S] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -738,13 +740,13 @@ label = "R2OO_DeDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cd,Ct,Cb,CO] u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cd,Ct,Cb,CO,CS] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -754,15 +756,15 @@ label = "R2OO_DeDe_2H", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cd,Ct,Cb,CO] u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cd,Ct,Cb,CO,CS] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -772,15 +774,15 @@ label = "R2OO_DeDe_HNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cd,Ct,Cb,CO] u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 H u0 {2,S} -9 [Cs,O] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cd,Ct,Cb,CO,CS] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 H u0 {2,S} +9 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -790,15 +792,15 @@ label = "R2OO_DeDe_HDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cd,Ct,Cb,CO] u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 H u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cd,Ct,Cb,CO,CS] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 H u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -808,15 +810,15 @@ label = "R2OO_DeDe_NdNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cd,Ct,Cb,CO] u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 [Cs,O] u0 {2,S} -9 [Cs,O] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cd,Ct,Cb,CO,CS] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 [Cs,O,S] u0 {2,S} +9 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -826,15 +828,15 @@ label = "R2OO_DeDe_NdDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cd,Ct,Cb,CO] u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 [Cs,O] u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cd,Ct,Cb,CO,CS] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 [Cs,O,S] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -844,15 +846,15 @@ label = "R2OO_DeDe_DeDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 O u0 {2,S} {4,S} -4 *4 O u1 {3,S} -5 *5 H u0 {1,S} -6 [Cd,Ct,Cb,CO] u0 {1,S} -7 [Cd,Ct,Cb,CO] u0 {1,S} -8 [Cd,Ct,Cb,CO] u0 {2,S} -9 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,S} {8,S} {9,S} +3 *3 [O,S] u0 {2,S} {4,S} +4 *4 [O,S] u1 {3,S} +5 *5 H u0 {1,S} +6 [Cd,Ct,Cb,CO,CS] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +8 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py index db3994fb7c..7448bfe50f 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py @@ -21,9 +21,9 @@ authors = ["J. W. Allen", "C. F. Goldsmith", "W. H. Green"], title = u'Automatic Estimation of Pressure-Dependent Rate Coefficients', journal = "Phys. Chem. Chem. Phys.", - volume = "???", - pages = """???-???""", - year = "2011 (accepted)", + volume = "14", + pages = """1131-1155""", + year = "2012", ), referenceType = "theory", shortDesc = u"""CFG VTST calculations at RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level""", @@ -32,6 +32,7 @@ Quantum chemistry calculations at the RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level using Gaussian 03 and MOLPRO. High-pressure-limit rate coefficient computed using Variflex. +DOI: 10.1039/C1CP22765C """, ) diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index a7d9de3b91..1b262bc347 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -257,6 +257,18 @@ kinetics = None, ) +entry( + index = 499, + label = "OSrad_O_H", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [O,S] u1 {1,S} +""", + kinetics = None, +) + entry( index = 16, label = "Orad_O_H", @@ -269,14 +281,25 @@ kinetics = None, ) +entry( + index = 498, + label = "Srad_O_H", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 S u1 {1,S} +""", + kinetics = None, +) + entry( index = 17, label = "S_H", group = """ -1 *1 S u0 {2,S} {3,S} +1 *1 S u0 {2,S} 2 *2 H u0 {1,S} -3 R u0 {1,S} """, kinetics = None, ) @@ -286,21 +309,21 @@ label = "S_pri", group = """ -1 *1 S u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 19, - label = "S_sec", + label = "S/H/single", group = """ -1 *1 S u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 R!H u0 {1,S} +1 *1 S u0 px {2,S} {3,S} +2 *2 H u0 {1,S} +3 R!H u0 {1,S} """, kinetics = None, ) @@ -310,9 +333,9 @@ label = "S/H/NonDeC", group = """ -1 *1 S u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -322,9 +345,33 @@ label = "S/H/NonDeS", group = """ -1 *1 S u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 S u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 500, + label = "S/H/NonDeN", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 501, + label = "S/H/NonDeO", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} """, kinetics = None, ) @@ -334,7 +381,7 @@ label = "S/H/OneDe", group = """ -1 *1 S u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -346,9 +393,9 @@ label = "S/H/Ct", group = """ -1 *1 S u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Ct u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) @@ -358,9 +405,9 @@ label = "S/H/Cb", group = """ -1 *1 S u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cb u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) @@ -370,9 +417,9 @@ label = "S/H/CO", group = """ -1 *1 S u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 CO u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 CO u0 {1,S} """, kinetics = None, ) @@ -382,10 +429,10 @@ label = "S/H/Cd", group = """ -1 *1 S u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -395,390 +442,766 @@ label = "S/H/CS", group = """ -1 *1 S u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 CS u0 {1,S} {4,D} -4 S u0 {3,D} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 CS u0 {1,S} {4,D} +4 S u0 px {3,D} """, kinetics = None, ) entry( index = 28, - label = "Cd_H", + label = "S/H/Rad", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 [C,N] u0 {1,D} -3 *2 H u0 {1,S} -4 R u0 {1,S} +1 *1 S u0 px {2,S} {3,S} +2 *2 H u0 {1,S} +3 R!H u1 {1,S} """, kinetics = None, ) entry( index = 29, - label = "Cd_pri", + label = "S/H/CRad", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 [Cd,N] u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u1 {1,S} """, kinetics = None, ) entry( - index = 459, - label = "Cd/H2/NonDeC", + index = 30, + label = "S/H/SRad", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 S u1 {1,S} """, kinetics = None, ) entry( - index = 460, - label = "Cd/H2/NonDeN", + index = 31, + label = "S/H/NRad", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 N3d u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 N u1 {1,S} """, kinetics = None, ) entry( - index = 30, - label = "Cd_sec", + index = 32, + label = "S/H/ORad", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 [Cd,N] u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 R!H u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 O u1 {1,S} """, kinetics = None, ) entry( - index = 31, - label = "Cd/H/NonDeC", + index = 33, + label = "S/H/MulBondRad", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [Cd,CO,CS] u1 {1,S} """, kinetics = None, ) entry( - index = 32, - label = "Cd/H/NonDeO", + index = 34, + label = "S/H/CORad", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 O u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 CO u1 {1,S} """, kinetics = None, ) entry( - index = 33, - label = "Cd/H/NonDeS", + index = 35, + label = "S/H/CdRad", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 S u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cd u1 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 404, - label = "Cd/H/NonDeN", + index = 36, + label = "S/H/CSRad", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 [N3s,N5s] u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 CS u1 {1,S} {4,D} +4 S u0 {3,D} """, kinetics = None, ) entry( - index = 34, - label = "Cd/H/OneDe", + index = 502, + label = "S/H/double", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N3t,N3b,N5d,N5dd,N5t,N5b] u0 {1,S} -5 R u0 {2,S} +1 *1 S u0 p[0,1] {2,S} {3,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} """, kinetics = None, ) entry( - index = 35, - label = "Cd/H/Ct", + index = 503, + label = "S/H/double_val4", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 Ct u0 {1,S} -5 R u0 {2,S} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} """, kinetics = None, ) entry( - index = 36, - label = "Cd/H/Cb", + index = 504, + label = "S/H/double_val4C", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 Cb u0 {1,S} -5 R u0 {2,S} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 C ux {1,D} """, kinetics = None, ) entry( - index = 37, - label = "Cd/H/CO", + index = 505, + label = "S/H/double_val4N", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 CO u0 {1,S} -5 R u0 {2,S} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 N ux {1,D} """, kinetics = None, ) entry( - index = 38, - label = "Cd/H/Cd", + index = 506, + label = "S/H/double_val4S", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {6,S} -3 *2 H u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 C u0 {4,D} -6 R u0 {2,S} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 S ux {1,D} """, kinetics = None, ) entry( - index = 39, - label = "Cd/H/CS", + index = 507, + label = "S/H/double_val4O", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 CS u0 {1,S} -5 R u0 {2,S} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 O ux {1,D} """, kinetics = None, ) entry( - index = 405, - label = "Cd/H/DeN", + index = 508, + label = "S/H/double_val6", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 [N3d,N3t,N3b,N5d,N5dd,N5t,N5b] u0 {1,S} -5 R u0 {2,S} +1 *1 S6d u0 p0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} """, kinetics = None, ) entry( - index = 40, - label = "Cd_allenic", + index = 509, + label = "S/H/double_val6C", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 *2 H u0 {1,S} -4 R u0 {1,S} +1 *1 S6d u0 p0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 C ux {1,D} """, kinetics = None, ) entry( - index = 41, - label = "Cd_Cdd/H2", + index = 510, + label = "S/H/double_val6N", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 *2 H u0 {1,S} -4 H u0 {1,S} +1 *1 S6d u0 p0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 N ux {1,D} """, kinetics = None, ) entry( - index = 40, - label = "Cb_H", + index = 511, + label = "S/H/double_val6S", group = """ -1 *1 Cb u0 {2,B} {3,B} {4,S} -2 [Cb,Cbf] u0 {1,B} -3 [Cb,Cbf] u0 {1,B} -4 *2 H u0 {1,S} +1 *1 S6d u0 p0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 S ux {1,D} """, kinetics = None, ) entry( - index = 41, - label = "CO_H", + index = 512, + label = "S/H/double_val6O", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} -3 *2 H u0 {1,S} -4 R u0 {1,S} +1 *1 S6d u0 p0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 O u0 {1,D} """, kinetics = None, ) entry( - index = 42, - label = "CO_pri", + index = 513, + label = "S/H/twoDoubles", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} -3 *2 H u0 {1,S} -4 H u0 {1,S} +1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} +4 R!H ux {1,D} """, kinetics = None, ) entry( - index = 43, - label = "CO_sec", + index = 514, + label = "S/H/twoDoublesOO", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} -3 *2 H u0 {1,S} -4 R!H u0 {1,S} +1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} +2 *2 H u0 {1,S} +3 O u0 {1,D} +4 O u0 {1,D} """, kinetics = None, ) entry( - index = 44, - label = "CO/H/NonDe", + index = 515, + label = "S/H/triple", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} -3 *2 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 S u0 p[0,1] {2,S} {3,T} +2 *2 H u0 {1,S} +3 R!H ux {1,T} """, kinetics = None, ) entry( - index = 45, - label = "CO/H/Cs", + index = 516, + label = "S/H/triple_val4", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} -3 *2 H u0 {1,S} -4 Cs u0 {1,S} +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 R!H ux {1,T} """, kinetics = None, ) entry( - index = 46, - label = "CO/H/Cs\Cs|Cs", + index = 517, + label = "S/H/triple_val4C", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} -3 *2 H u0 {1,S} -4 Cs u0 {1,S} {5,S} -5 Cs u0 {4,S} {6,S} -6 Cs u0 {5,S} +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 C ux {1,T} """, kinetics = None, ) entry( - index = 47, - label = "CO/H/OneDe", + index = 518, + label = "S/H/triple_val4N", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} -3 *2 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 N u0 {1,T} """, kinetics = None, ) entry( - index = 48, - label = "CS_H", + index = 519, + label = "S/H/triple_val4S", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 S u0 {1,D} -3 *2 H u0 {1,S} -4 R u0 {1,S} +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 S ux p[0,1] {1,T} """, kinetics = None, ) entry( - index = 49, - label = "CS_pri", + index = 521, + label = "S/H/triple_val6", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 S u0 {1,D} +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 R!H ux {1,T} +""", + kinetics = None, +) + +entry( + index = 522, + label = "S/H/triple_val6C", + group = +""" +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 C ux {1,T} +""", + kinetics = None, +) + +entry( + index = 523, + label = "S/H/triple_val6N", + group = +""" +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 N u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 524, + label = "S/H/triple_val6S", + group = +""" +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 S ux p[0,1] {1,T} +""", + kinetics = None, +) + +entry( + index = 28, + label = "Cd_H", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 [C,N] u0 {1,D} +3 *2 H u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 29, + label = "Cd_pri", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 [Cd,N] u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 459, + label = "Cd/H2/NonDeC", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 460, + label = "Cd/H2/NonDeN", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 N3d u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 30, + label = "Cd_sec", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 [Cd,N] u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 R!H u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 31, + label = "Cd/H/NonDeC", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 32, + label = "Cd/H/NonDeO", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 O u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 33, + label = "Cd/H/NonDeS", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 S u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 404, + label = "Cd/H/NonDeN", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 [N3s,N5s] u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 34, + label = "Cd/H/OneDe", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N3t,N3b,N5d,N5dd,N5t,N5b] u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 35, + label = "Cd/H/Ct", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 Ct u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 36, + label = "Cd/H/Cb", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 Cb u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 37, + label = "Cd/H/CO", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 CO u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 38, + label = "Cd/H/Cd", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {6,S} +3 *2 H u0 {1,S} +4 Cd u0 {1,S} {5,D} +5 C u0 {4,D} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 39, + label = "Cd/H/CS", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 CS u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 405, + label = "Cd/H/DeN", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 [N3d,N3t,N3b,N5d,N5dd,N5t,N5b] u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 40, + label = "Cd_allenic", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 *2 H u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 41, + label = "Cd_Cdd/H2", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 40, + label = "Cb_H", + group = +""" +1 *1 Cb u0 {2,B} {3,B} {4,S} +2 [Cb,Cbf] u0 {1,B} +3 [Cb,Cbf] u0 {1,B} +4 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 41, + label = "CO_H", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 42, + label = "CO_pri", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 43, + label = "CO_sec", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 44, + label = "CO/H/NonDe", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 45, + label = "CO/H/Cs", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 46, + label = "CO/H/Cs\Cs|Cs", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 Cs u0 {1,S} {5,S} +5 Cs u0 {4,S} {6,S} +6 Cs u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 47, + label = "CO/H/OneDe", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 48, + label = "CS_H", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 49, + label = "CS_pri", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} 3 *2 H u0 {1,S} 4 H u0 {1,S} """, @@ -1029,15 +1452,15 @@ label = "C/H3/Cs\H2\Cs|O", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 Cs u0 {2,S} {9,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 O u0 {6,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {2,S} {9,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 [O,S] u0 {6,S} """, kinetics = None, ) @@ -1047,14 +1470,14 @@ label = "C/H3/Cs\H2\O", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 O u0 {2,S} -7 H u0 {2,S} -8 H u0 {2,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 [O,S] u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} """, kinetics = None, ) @@ -1081,14 +1504,14 @@ label = "C/H3/Cs\H\Cs\O", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 Cs u0 {2,S} -7 O u0 {2,S} -8 H u0 {2,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {2,S} +7 [O,S] u0 {2,S} +8 H u0 {2,S} """, kinetics = None, ) @@ -1098,15 +1521,15 @@ label = "C/H3/Cs\H\Cs\Cs|O", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 Cs u0 {2,S} {9,S} -7 Cs u0 {2,S} -8 H u0 {2,S} -9 O u0 {6,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {2,S} {9,S} +7 Cs u0 {2,S} +8 H u0 {2,S} +9 [O,S] u0 {6,S} """, kinetics = None, ) @@ -1195,6 +1618,20 @@ kinetics = None, ) +entry( + index = 1177, + label = "C/H3/CS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 CS u0 {1,S} +""", + kinetics = None, +) + entry( index = 78, label = "C/H3/Cd", @@ -1264,21 +1701,6 @@ kinetics = None, ) -entry( - index = 82, - label = "C/H3/CS", - group = -""" -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 CS u0 {1,S} {6,D} -6 S u0 {5,D} -""", - kinetics = None, -) - entry( index = 461, label = "Cs/H3/NonDeN", @@ -1340,12 +1762,12 @@ label = "C/H2/Cs/Cs\O", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} {6,S} -6 O u0 {5,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} {6,S} +6 [O,S] u0 {5,S} """, kinetics = None, ) @@ -1355,13 +1777,13 @@ label = "C/H2/Cs/Cs\Cs|O", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} {6,S} -6 Cs u0 {5,S} {7,S} -7 O u0 {6,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} {6,S} +6 Cs u0 {5,S} {7,S} +7 [O,S] u0 {6,S} """, kinetics = None, ) @@ -1594,7 +2016,7 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} -4 [Cd,Ct,CO,Cb,CS] u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} 5 [Cs,O,S] u0 {1,S} """, kinetics = None, @@ -1608,7 +2030,7 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} -4 [Cd,Ct,CO,Cb,CS] u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} 5 Cs u0 {1,S} """, kinetics = None, @@ -1731,11 +2153,11 @@ label = "C/H2/OneDeO", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,Cb] u0 {1,S} -5 O u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 O u0 {1,S} """, kinetics = None, ) @@ -1748,7 +2170,7 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} -4 [Cd,Ct,CO,Cb,CS] u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} 5 S u0 {1,S} """, kinetics = None, @@ -1820,8 +2242,8 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} -4 [Cd,Ct,CO,Cb,CS] u0 {1,S} -5 [Cd,Ct,CO,Cb,CS] u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 [Cd,Ct,CO,CS,Cb] u0 {1,S} """, kinetics = None, ) @@ -2095,21 +2517,21 @@ label = "C/H/Cs2/Cs\O", group = """ -1 Cs u0 {2,S} {6,S} {7,S} {8,S} -2 *1 C u0 {1,S} {3,S} {5,S} {9,S} -3 Cs u0 {2,S} {4,S} {10,S} {11,S} -4 O u0 {3,S} {12,S} -5 Cs u0 {2,S} {13,S} {14,S} {15,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 *2 H u0 {2,S} -10 H u0 {3,S} -11 H u0 {3,S} -12 H u0 {4,S} -13 H u0 {5,S} -14 H u0 {5,S} -15 H u0 {5,S} +1 Cs u0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 {1,S} {3,S} {5,S} {9,S} +3 Cs u0 {2,S} {4,S} {10,S} {11,S} +4 [O,S] u0 {3,S} {12,S} +5 Cs u0 {2,S} {13,S} {14,S} {15,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {1,S} +9 *2 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {4,S} +13 H u0 {5,S} +14 H u0 {5,S} +15 H u0 {5,S} """, kinetics = None, ) @@ -2119,23 +2541,23 @@ label = "C/H/Cs2/Cs\Cs|O", group = """ -1 Cs u0 {2,S} {6,S} {7,S} {8,S} -2 *1 Cs u0 {1,S} {3,S} {5,S} {9,S} -3 Cs u0 {2,S} {4,S} {10,S} {11,S} -4 Cs u0 {3,S} {12,S} {16,S} {17,S} -5 Cs u0 {2,S} {13,S} {14,S} {15,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 *2 H u0 {2,S} -10 H u0 {3,S} -11 H u0 {3,S} -12 H u0 {4,S} -13 H u0 {5,S} -14 H u0 {5,S} -15 H u0 {5,S} -16 H u0 {4,S} -17 O u0 {4,S} +1 Cs u0 {2,S} {6,S} {7,S} {8,S} +2 *1 Cs u0 {1,S} {3,S} {5,S} {9,S} +3 Cs u0 {2,S} {4,S} {10,S} {11,S} +4 Cs u0 {3,S} {12,S} {16,S} {17,S} +5 Cs u0 {2,S} {13,S} {14,S} {15,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {1,S} +9 *2 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {4,S} +13 H u0 {5,S} +14 H u0 {5,S} +15 H u0 {5,S} +16 H u0 {4,S} +17 [O,S] u0 {4,S} """, kinetics = None, ) @@ -2450,11 +2872,11 @@ label = "C/H/CsO", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 O u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) @@ -2536,11 +2958,11 @@ label = "C/H/OO", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 O u0 {1,S} -5 O u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +5 O u0 {1,S} """, kinetics = None, ) @@ -2550,11 +2972,11 @@ label = "C/H/OS", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 O u0 {1,S} -5 S u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +5 S u0 {1,S} """, kinetics = None, ) @@ -2564,11 +2986,11 @@ label = "C/H/SS", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 S u0 {1,S} -5 S u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} +5 S u0 {1,S} """, kinetics = None, ) @@ -2827,11 +3249,11 @@ label = "C/H/TDMustO", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 O u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 O u0 {1,S} """, kinetics = None, ) @@ -2841,11 +3263,11 @@ label = "C/H/TDMustS", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 S u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 S u0 {1,S} """, kinetics = None, ) @@ -2855,11 +3277,11 @@ label = "C/H/ThreeDe", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -3306,610 +3728,886 @@ ) entry( - index = 480, - label = "C_quartet_H", + index = 480, + label = "C_quartet_H", + group = +""" +1 *1 C u3 p0 {2,S} +2 *2 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 481, + label = "C_doublet_H", + group = +""" +1 *1 C u1 p1 {2,S} +2 *2 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 475, + label = "Y_1centerquadrad", + group = "OR{C_quintet, C_triplet}", + kinetics = None, +) + +entry( + index = 482, + label = "C_quintet", + group = +""" +1 *3 C u4 p0 +""", + kinetics = None, +) + +entry( + index = 483, + label = "C_triplet", + group = +""" +1 *3 C u2 p1 +""", + kinetics = None, +) + +entry( + index = 419, + label = "Y_1centertrirad", + group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", + kinetics = None, +) + +entry( + index = 485, + label = "N_atom_quartet", + group = +""" +1 *3 N u3 p1 +""", + kinetics = None, +) + +entry( + index = 486, + label = "N_atom_doublet", + group = +""" +1 *3 N u1 p2 +""", + kinetics = None, +) + +entry( + index = 487, + label = "CH_quartet", + group = +""" +1 *3 C u3 p0 {2,S} +2 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 487, + label = "CH_doublet", + group = +""" +1 *3 C u1 p1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 188, + label = "Y_1centerbirad", + group = +""" +1 *3 [Cs,Cd,CO,CS,O,S,N] u2 +""", + kinetics = None, +) + +entry( + index = 189, + label = "O_atom_triplet", + group = +""" +1 *3 O u2 +""", + kinetics = None, +) + +entry( + index = 600, + label = "S_atom_triplet", + group = +""" +1 *3 S u2 +""", + kinetics = None, +) + +entry( + index = 190, + label = "CH2_triplet", + group = +""" +1 *3 Cs u2 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 422, + label = "NH_triplet", + group = +""" +1 *3 N3s u2 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 191, + label = "Y_rad", + group = +""" +1 *3 R u1 +""", + kinetics = None, +) + +entry( + index = 192, + label = "H_rad", + group = +""" +1 *3 H u1 +""", + kinetics = None, +) + +entry( + index = 193, + label = "Y_2centeradjbirad", + group = +""" +1 *3 [Ct,Os,S2s] u1 {2,[S,T]} +2 [Ct,Os,S2s] u1 {1,[S,T]} +""", + kinetics = None, +) + +entry( + index = 194, + label = "O2b", + group = +""" +1 *3 Os u1 {2,S} +2 Os u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 580, + label = "S2b", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 S2s u1 p2 {1,S} +""", + kinetics = None, +) + +entry( + index = 195, + label = "C2b", + group = +""" +1 *3 Ct u1 {2,T} +2 Ct u1 {1,T} +""", + kinetics = None, +) + +entry( + index = 196, + label = "Ct_rad", + group = +""" +1 *3 C u1 {2,T} +2 [C,N] u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 423, + label = "Ct_rad/Ct", + group = +""" +1 *3 Ct u1 {2,T} +2 Ct u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 424, + label = "Ct_rad/N", + group = +""" +1 *3 Ct u1 {2,T} +2 [N3t,N5t] u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 197, + label = "O_rad", + group = +""" +1 *3 O u1 {2,S} +2 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 198, + label = "O_pri_rad", group = """ -1 *1 C u3 p0 {2,S} -2 *2 H u0 p0 {1,S} +1 *3 O u1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 481, - label = "C_doublet_H", + index = 199, + label = "O_sec_rad", group = """ -1 *1 C u1 p1 {2,S} -2 *2 H u0 p0 {1,S} +1 *3 O u1 {2,S} +2 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 475, - label = "Y_1centerquadrad", - group = "OR{C_quintet, C_triplet}", + index = 200, + label = "O_rad/NonDeC", + group = +""" +1 *3 O u1 {2,S} +2 Cs u0 {1,S} +""", kinetics = None, ) entry( - index = 482, - label = "C_quintet", + index = 201, + label = "O_rad/Cs\H2\Cs|H|Cs2", group = """ -1 *3 C u4 p0 +1 C u0 {2,S} {6,S} {7,S} {8,S} +2 C u0 {1,S} {3,S} {5,S} {9,S} +3 Cs u0 {2,S} {4,S} {10,S} {11,S} +4 *3 O u1 {3,S} +5 C u0 {2,S} {12,S} {13,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {5,S} +13 H u0 {5,S} +14 H u0 {5,S} """, kinetics = None, ) entry( - index = 483, - label = "C_triplet", + index = 202, + label = "O_rad/NonDeO", group = """ -1 *3 C u2 p1 +1 *3 O u1 {2,S} +2 O u0 {1,S} """, kinetics = None, ) entry( - index = 419, - label = "Y_1centertrirad", - group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", + index = 203, + label = "OOC", + group = +""" +1 *3 O u1 {2,S} +2 O u0 {1,S} {3,S} +3 C u0 {2,S} +""", kinetics = None, ) entry( - index = 485, - label = "N_atom_quartet", + index = 425, + label = "O_rad/NonDeN", group = """ -1 *3 N u3 p1 +1 *3 O u1 {2,S} +2 N3s u0 {1,S} """, kinetics = None, ) entry( - index = 486, - label = "N_atom_doublet", + index = 204, + label = "O_rad/OneDe", group = """ -1 *3 N u1 p2 +1 *3 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) entry( - index = 487, - label = "CH_quartet", + index = 491, + label = "O_rad/OneDeC", group = """ -1 *3 C u3 p0 {2,S} -2 H u0 p0 {1,S} +1 *3 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 487, - label = "CH_doublet", + index = 205, + label = "O_rad/Cd", group = """ -1 *3 C u1 p1 {2,S} -2 H u0 {1,S} +1 *3 O u1 {2,S} +2 Cd u0 {1,S} {3,D} +3 [Cd,Cdd] u0 {2,D} """, kinetics = None, ) entry( - index = 188, - label = "Y_1centerbirad", + index = 206, + label = "O_rad/Cd\H_Cd\H2", group = """ -1 *3 [Cs,Cd,CO,CS,O,S,N] u2 +1 *3 O u1 {2,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} {6,S} +4 H u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 189, - label = "O_atom_triplet", + index = 207, + label = "O_rad/Cd\H_Cd\H\Cs", group = """ -1 *3 O u2 +1 *3 O u1 {2,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} {6,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) - + entry( - index = 600, - label = "S_atom_triplet", + index = 208, + label = "O_rad/Cd\H_Cd\Cs2", group = """ -1 *3 S u2 +1 *3 O u1 {2,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} {6,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 190, - label = "CH2_triplet", + index = 209, + label = "O_rad/Cd\Cs_Cd\H2", group = """ -1 *3 Cs u2 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *3 O u1 {2,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} {6,S} +4 Cs u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 422, - label = "NH_triplet", + index = 210, + label = "O_rad/Cd\Cs_Cd\H\Cs", group = """ -1 *3 N3s u2 {2,S} -2 H u0 {1,S} +1 *3 O u1 {2,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} {6,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 191, - label = "Y_rad", + index = 211, + label = "O_rad/Cd\Cs_Cd\Cs2", group = """ -1 *3 R u1 +1 *3 O u1 {2,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} {6,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 192, - label = "H_rad", + index = 426, + label = "O_rad/OneDeN", group = """ -1 *3 H u1 +1 *3 O u1 {2,S} +2 [N3d,N5d] u0 {1,S} """, kinetics = None, ) entry( - index = 193, - label = "Y_2centeradjbirad", + index = 403, + label = "InChI=1S/NO3/c2-1(3)4", group = """ -1 *3 [Ct,Os,Ss] u1 {2,[S,T]} -2 [Ct,Os,Ss] u1 {1,[S,T]} +1 *3 Os u1 {2,S} +2 N5d u0 {1,S} {3,D} {4,S} +3 Od u0 {2,D} +4 Os u0 {2,S} """, kinetics = None, ) entry( - index = 194, - label = "O2b", + index = 212, + label = "S_rad", group = """ -1 *3 Os u1 {2,S} -2 Os u1 {1,S} +1 *3 S u1 """, kinetics = None, ) entry( - index = 195, - label = "C2b", + index = 213, + label = "S_pri_rad", group = """ -1 *3 Ct u1 {2,T} -2 Ct u1 {1,T} +1 *3 S2s u1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 196, - label = "Ct_rad", + index = 214, + label = "S_rad/single", group = """ -1 *3 C u1 {2,T} -2 [C,N] u0 {1,T} +1 *3 S u1 {2,S} +2 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 423, - label = "Ct_rad/Ct", + index = 215, + label = "S_rad/NonDeC", group = """ -1 *3 Ct u1 {2,T} -2 Ct u0 {1,T} +1 *3 S2s u1 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 424, - label = "Ct_rad/N", + index = 216, + label = "S_rad/NonDeS", group = """ -1 *3 Ct u1 {2,T} -2 [N3t,N5t] u0 {1,T} +1 *3 S2s u1 {2,S} +2 S u0 {1,S} """, kinetics = None, ) entry( - index = 197, - label = "O_rad", + index = 550, + label = "S_rad/NonDeN", group = """ -1 *3 O u1 {2,S} -2 R u0 {1,S} +1 *3 S2s u1 {2,S} +2 N u0 p1 {1,S} """, kinetics = None, ) entry( - index = 198, - label = "O_pri_rad", + index = 551, + label = "S_rad/NonDeO", group = """ -1 *3 O u1 {2,S} -2 H u0 {1,S} +1 *3 S2s u1 {2,S} +2 O u0 {1,S} """, kinetics = None, ) entry( - index = 199, - label = "O_sec_rad", + index = 217, + label = "S_rad/OneDe", group = """ -1 *3 O u1 {2,S} -2 R!H u0 {1,S} +1 *3 S2s u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 200, - label = "O_rad/NonDeC", + index = 218, + label = "S_rad/Ct", group = """ -1 *3 O u1 {2,S} -2 Cs u0 {1,S} +1 *3 S2s u1 {2,S} +2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 201, - label = "O_rad/Cs\H2\Cs|H|Cs2", + index = 219, + label = "S_rad/Cb", group = """ -1 C u0 {2,S} {6,S} {7,S} {8,S} -2 C u0 {1,S} {3,S} {5,S} {9,S} -3 Cs u0 {2,S} {4,S} {10,S} {11,S} -4 *3 O u1 {3,S} -5 C u0 {2,S} {12,S} {13,S} {14,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {2,S} -10 H u0 {3,S} -11 H u0 {3,S} -12 H u0 {5,S} -13 H u0 {5,S} -14 H u0 {5,S} +1 *3 S2s u1 {2,S} +2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 202, - label = "O_rad/NonDeO", + index = 220, + label = "S_rad/CO", group = """ -1 *3 O u1 {2,S} -2 O u0 {1,S} +1 *3 S2s u1 {2,S} +2 CO u0 {1,S} """, kinetics = None, ) entry( - index = 203, - label = "OOC", + index = 221, + label = "S_rad/Cd", group = """ -1 *3 O u1 {2,S} -2 O u0 {1,S} {3,S} -3 C u0 {2,S} +1 *3 S2s u1 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) entry( - index = 425, - label = "O_rad/NonDeN", + index = 222, + label = "S_rad/CS", group = """ -1 *3 O u1 {2,S} -2 N3s u0 {1,S} +1 *3 S2s u1 {2,S} +2 CS u0 {1,S} {3,D} +3 S u0 {2,D} """, kinetics = None, ) entry( - index = 204, - label = "O_rad/OneDe", + index = 552, + label = "S_rad/double", group = """ -1 *3 O u1 {2,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +1 *3 S u1 p[0,1] {2,D} +2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 491, - label = "O_rad/OneDeC", + index = 553, + label = "S_rad/double_val4", group = """ -1 *3 O u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 S u1 p1 {2,D} +2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 205, - label = "O_rad/Cd", + index = 554, + label = "S_rad/double_val4C", group = """ -1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 [Cd,Cdd] u0 {2,D} +1 *3 S u1 p1 {2,D} +2 C u0 {1,D} """, kinetics = None, ) entry( - index = 206, - label = "O_rad/Cd\H_Cd\H2", + index = 555, + label = "S_rad/double_val4N", group = """ -1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} {6,S} -4 H u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *3 S u1 p1 {2,D} +2 N u0 {1,D} """, kinetics = None, ) entry( - index = 207, - label = "O_rad/Cd\H_Cd\H\Cs", + index = 556, + label = "S_rad/double_val4S", group = """ -1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} {6,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *3 S u1 p1 {2,D} +2 S u0 {1,D} """, kinetics = None, ) entry( - index = 208, - label = "O_rad/Cd\H_Cd\Cs2", + index = 557, + label = "S_rad/double_val4O", group = """ -1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} {6,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *3 S u1 p1 {2,D} +2 O u0 {1,D} """, kinetics = None, ) entry( - index = 209, - label = "O_rad/Cd\Cs_Cd\H2", + index = 558, + label = "S_rad/double_val6", group = """ -1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} {6,S} -4 Cs u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *3 [S6d,S6dc] u1 p0 {2,D} +2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 210, - label = "O_rad/Cd\Cs_Cd\H\Cs", + index = 559, + label = "S_rad/double_val6C", group = """ -1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} {6,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *3 [S6d,S6dc] u1 p0 {2,D} +2 C u0 {1,D} """, kinetics = None, ) entry( - index = 211, - label = "O_rad/Cd\Cs_Cd\Cs2", + index = 560, + label = "S_rad/double_val6N", group = """ -1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} {6,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *3 [S6d,S6dc] u1 p0 {2,D} +2 N u0 {1,D} """, kinetics = None, ) entry( - index = 426, - label = "O_rad/OneDeN", + index = 561, + label = "S_rad/double_val6S", group = """ -1 *3 O u1 {2,S} -2 [N3d,N5d] u0 {1,S} +1 *3 [S6d,S6dc] u1 p0 {2,D} +2 S u0 {1,D} """, kinetics = None, ) entry( - index = 403, - label = "InChI=1S/NO3/c2-1(3)4", + index = 562, + label = "S_rad/double_val6O", group = """ -1 *3 Os u1 {2,S} -2 N5d u0 {1,S} {3,D} {4,S} -3 Od u0 {2,D} -4 Os u0 {2,S} +1 *3 [S6d,S6dc] u1 p0 {2,D} +2 O u0 {1,D} """, kinetics = None, ) entry( - index = 212, - label = "S_rad", + index = 563, + label = "S_rad/twoDoubles", group = """ -1 *3 S u1 {2,S} -2 R u0 {1,S} +1 *3 [S6dd,S6ddc] u1 p0 {2,D} {3,D} +2 R!H u0 {1,D} +3 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 213, - label = "S_pri_rad", + index = 564, + label = "S_rad/twoDoublesOO", group = """ -1 *3 S u1 {2,S} -2 H u0 {1,S} +1 *3 [S6dd,S6ddc] u1 p0 {2,D} {3,D} +2 O u0 {1,D} +3 O u0 {1,D} """, kinetics = None, ) entry( - index = 214, - label = "S_sec_rad", + index = 565, + label = "S_rad/triple", group = """ -1 *3 S u1 {2,S} -2 R!H u0 {1,S} +1 *3 S u1 p[0,1] {2,T} +2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 215, - label = "S_rad/NonDeC", + index = 566, + label = "S_rad/triple_val4", group = """ -1 *3 S u1 {2,S} -2 Cs u0 {1,S} +1 *3 S u1 p1 {2,T} +2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 216, - label = "S_rad/NonDeS", + index = 567, + label = "S_rad/triple_val4C", group = """ -1 *3 S u1 {2,S} -2 S u0 {1,S} +1 *3 S u1 p1 {2,T} +2 C u0 {1,T} """, kinetics = None, ) entry( - index = 217, - label = "S_rad/OneDe", + index = 568, + label = "S_rad/triple_val4N", group = """ -1 *3 S u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 S u1 p1 {2,T} +2 N u0 {1,T} """, kinetics = None, ) entry( - index = 218, - label = "S_rad/Ct", + index = 569, + label = "S_rad/triple_val4S", group = """ -1 *3 S u1 {2,S} -2 Ct u0 {1,S} +1 *3 S u1 p1 {2,T} +2 S u0 p[0,1] {1,T} """, kinetics = None, ) entry( - index = 219, - label = "S_rad/Cb", + index = 570, + label = "S_rad/triple_val6", group = """ -1 *3 S u1 {2,S} -2 Cb u0 {1,S} +1 *3 S u1 p0 {2,T} +2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 220, - label = "S_rad/CO", + index = 571, + label = "S_rad/triple_val6C", group = """ -1 *3 S u1 {2,S} -2 CO u0 {1,S} +1 *3 S u1 p0 {2,T} +2 C u0 {1,T} """, kinetics = None, ) entry( - index = 221, - label = "S_rad/Cd", + index = 572, + label = "S_rad/triple_val6N", group = """ -1 *3 S u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 *3 S u1 p0 {2,T} +2 N u0 {1,T} """, kinetics = None, ) entry( - index = 222, - label = "S_rad/CS", + index = 573, + label = "S_rad/triple_val6S", group = """ -1 *3 S u1 {2,S} -2 CS u0 {1,S} {3,D} -3 S u0 {2,D} +1 *3 S u1 p0 {2,T} +2 S u0 p[0,1] {1,T} """, kinetics = None, ) @@ -4275,9 +4973,9 @@ label = "CO_rad/OneDe", group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -4513,13 +5211,13 @@ label = "C_rad/H2/Cs\Cs2\O", group = """ -1 *3 C u1 {2,S} {6,S} {7,S} -2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 C u0 {2,S} -4 O u0 {2,S} -5 C u0 {2,S} -6 H u0 {1,S} -7 H u0 {1,S} +1 *3 C u1 {2,S} {6,S} {7,S} +2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 C u0 {2,S} +4 [O,S] u0 {2,S} +5 C u0 {2,S} +6 H u0 {1,S} +7 H u0 {1,S} """, kinetics = None, ) @@ -4529,14 +5227,14 @@ label = "C_rad/H2/Cs\H\Cs\Cs|O", group = """ -1 *3 C u1 {2,S} {6,S} {7,S} -2 Cs u0 {1,S} {3,S} {5,S} {8,S} -3 C u0 {2,S} {4,S} -4 O u0 {3,S} -5 C u0 {2,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {2,S} +1 *3 C u1 {2,S} {6,S} {7,S} +2 Cs u0 {1,S} {3,S} {5,S} {8,S} +3 C u0 {2,S} {4,S} +4 [O,S] u0 {3,S} +5 C u0 {2,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} """, kinetics = None, ) @@ -4546,14 +5244,14 @@ label = "C_rad/H2/Cs\H\Cs|Cs\O", group = """ -1 *3 C u1 {2,S} {6,S} {7,S} -2 Cs u0 {1,S} {3,S} {4,S} {8,S} -3 C u0 {2,S} {5,S} -4 O u0 {2,S} -5 C u0 {3,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {2,S} +1 *3 C u1 {2,S} {6,S} {7,S} +2 Cs u0 {1,S} {3,S} {4,S} {8,S} +3 C u0 {2,S} {5,S} +4 [O,S] u0 {2,S} +5 C u0 {3,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} """, kinetics = None, ) @@ -4563,15 +5261,15 @@ label = "C_rad/H2/Cs\H2\Cs|Cs|O", group = """ -1 *3 C u1 {2,S} {6,S} {7,S} -2 Cs u0 {1,S} {3,S} {8,S} {9,S} -3 C u0 {2,S} {4,S} {5,S} -4 C u0 {3,S} -5 O u0 {3,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *3 C u1 {2,S} {6,S} {7,S} +2 Cs u0 {1,S} {3,S} {8,S} {9,S} +3 C u0 {2,S} {4,S} {5,S} +4 C u0 {3,S} +5 [O,S] u0 {3,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -4581,15 +5279,15 @@ label = "C_rad/H2/Cs\H2\Cs|Cs#O", group = """ -1 *3 C u1 {2,S} {6,S} {7,S} -2 Cs u0 {1,S} {3,S} {8,S} {9,S} -3 C u0 {2,S} {4,S} -4 C u0 {3,S} {5,S} -5 O u0 {4,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *3 C u1 {2,S} {6,S} {7,S} +2 Cs u0 {1,S} {3,S} {8,S} {9,S} +3 C u0 {2,S} {4,S} +4 C u0 {3,S} {5,S} +5 [O,S] u0 {4,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -4633,6 +5331,19 @@ kinetics = None, ) +entry( + index = 1272, + label = "C_rad/H2/CS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + entry( index = 273, label = "C_rad/H2/O", @@ -4708,20 +5419,6 @@ kinetics = None, ) -entry( - index = 278, - label = "C_rad/H2/CS", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 C u0 {1,S} {5,D} -5 S u0 {4,D} -""", - kinetics = None, -) - entry( index = 428, label = "C_rad/H2/N", @@ -4857,13 +5554,13 @@ label = "C_rad/H/Cs\H2\CO/Cs", group = """ -1 Cs u0 {2,S} -2 *3 C u1 {1,S} {3,S} {5,S} -3 Cs u0 {2,S} {4,S} {6,S} {7,S} -4 CO u0 {3,S} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 Cs u0 {2,S} +2 *3 C u1 {1,S} {3,S} {5,S} +3 Cs u0 {2,S} {4,S} {6,S} {7,S} +4 [CO,CS] u0 {3,S} +5 H u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) @@ -4873,20 +5570,20 @@ label = "C_rad/H/Cs\H2\Cs/Cs\H2\O", group = """ -1 C u0 {2,S} {6,S} {7,S} {8,S} -2 Cs u0 {1,S} {3,S} {9,S} {10,S} -3 *3 C u1 {2,S} {4,S} {11,S} -4 Cs u0 {3,S} {5,S} {12,S} {13,S} -5 O u0 {4,S} {14,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {2,S} -10 H u0 {2,S} -11 H u0 {3,S} -12 H u0 {4,S} -13 H u0 {4,S} -14 H u0 {5,S} +1 C u0 {2,S} {6,S} {7,S} {8,S} +2 Cs u0 {1,S} {3,S} {9,S} {10,S} +3 *3 C u1 {2,S} {4,S} {11,S} +4 Cs u0 {3,S} {5,S} {12,S} {13,S} +5 [O,S] u0 {4,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {2,S} +10 H u0 {2,S} +11 H u0 {3,S} +12 H u0 {4,S} +13 H u0 {4,S} +14 H u0 {5,S} """, kinetics = None, ) @@ -4896,20 +5593,20 @@ label = "C_rad/H/Cs\H\Cs\O/Cs", group = """ -1 Cs u0 {3,S} {6,S} {7,S} {8,S} -2 Cs u0 {4,S} {9,S} {10,S} {11,S} -3 *3 C u1 {1,S} {4,S} {12,S} -4 Cs u0 {2,S} {3,S} {5,S} {13,S} -5 Os u0 {4,S} {14,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {2,S} -10 H u0 {2,S} -11 H u0 {2,S} -12 H u0 {3,S} -13 H u0 {4,S} -14 H u0 {5,S} +1 Cs u0 {3,S} {6,S} {7,S} {8,S} +2 Cs u0 {4,S} {9,S} {10,S} {11,S} +3 *3 C u1 {1,S} {4,S} {12,S} +4 Cs u0 {2,S} {3,S} {5,S} {13,S} +5 [Os,S2s] u0 {4,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {2,S} +10 H u0 {2,S} +11 H u0 {2,S} +12 H u0 {3,S} +13 H u0 {4,S} +14 H u0 {5,S} """, kinetics = None, ) @@ -4919,20 +5616,20 @@ label = "C_rad/H/Cs\H2\Cs|O/Cs", group = """ -1 Cs u0 {2,S} {6,S} {7,S} {8,S} -2 *3 C u1 {1,S} {3,S} {9,S} -3 Cs u0 {2,S} {4,S} {10,S} {11,S} -4 C u0 {3,S} {5,S} {12,S} {13,S} -5 O u0 {4,S} {14,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {2,S} -10 H u0 {3,S} -11 H u0 {3,S} -12 H u0 {4,S} -13 H u0 {4,S} -14 H u0 {5,S} +1 Cs u0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u1 {1,S} {3,S} {9,S} +3 Cs u0 {2,S} {4,S} {10,S} {11,S} +4 C u0 {3,S} {5,S} {12,S} {13,S} +5 [O,S] u0 {4,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {4,S} +13 H u0 {4,S} +14 H u0 {5,S} """, kinetics = None, ) @@ -4942,10 +5639,10 @@ label = "C_rad/H/NonDeO", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -4955,10 +5652,10 @@ label = "C_rad/H/CsO", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 O u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) @@ -4968,13 +5665,13 @@ label = "C_rad/H/Cs\H2\Cs/O", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 O u0 {1,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 Cs u0 {3,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 O u0 {1,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) @@ -4984,20 +5681,20 @@ label = "C_rad/H/Cs\H2\Cs|H2|Cs/O", group = """ -1 C u0 {2,S} {6,S} {7,S} {8,S} -2 Cs u0 {1,S} {3,S} {9,S} {10,S} -3 Cs u0 {2,S} {4,S} {11,S} {12,S} -4 *3 C u1 {3,S} {5,S} {13,S} -5 O u0 {4,S} {14,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {2,S} -10 H u0 {2,S} -11 H u0 {3,S} -12 H u0 {3,S} -13 H u0 {4,S} -14 H u0 {5,S} +1 C u0 {2,S} {6,S} {7,S} {8,S} +2 Cs u0 {1,S} {3,S} {9,S} {10,S} +3 Cs u0 {2,S} {4,S} {11,S} {12,S} +4 *3 C u1 {3,S} {5,S} {13,S} +5 O u0 {4,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {2,S} +10 H u0 {2,S} +11 H u0 {3,S} +12 H u0 {3,S} +13 H u0 {4,S} +14 H u0 {5,S} """, kinetics = None, ) @@ -5007,14 +5704,14 @@ label = "C_rad/H/Cs\H\Cs2/O", group = """ -1 C u0 {2,S} -2 Cs u0 {1,S} {3,S} {5,S} {6,S} -3 *3 C u1 {2,S} {4,S} {7,S} -4 O u0 {3,S} {8,S} -5 C u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {4,S} +1 C u0 {2,S} +2 Cs u0 {1,S} {3,S} {5,S} {6,S} +3 *3 C u1 {2,S} {4,S} {7,S} +4 O u0 {3,S} {8,S} +5 C u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {4,S} """, kinetics = None, ) @@ -5037,10 +5734,10 @@ label = "C_rad/H/NonDeS", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 [Cs,S] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [Cs,S,O] u0 {1,S} """, kinetics = None, ) @@ -5225,10 +5922,10 @@ label = "C_rad/H/OneDeO", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 O u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) @@ -5576,11 +6273,11 @@ label = "C_rad/Cs2/Cs\O", group = """ -1 Cs u0 {2,S} -2 *3 C u1 {1,S} {3,S} {5,S} -3 Cs u0 {2,S} {4,S} -4 O u0 {3,S} -5 Cs u0 {2,S} +1 Cs u0 {2,S} +2 *3 C u1 {1,S} {3,S} {5,S} +3 Cs u0 {2,S} {4,S} +4 [O,S] u0 {3,S} +5 Cs u0 {2,S} """, kinetics = None, ) @@ -5856,10 +6553,10 @@ label = "C_rad/CsO", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 O u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -5935,10 +6632,10 @@ label = "C_rad/O2", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 O u0 {1,S} -4 O u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) @@ -5948,10 +6645,10 @@ label = "C_rad/OS", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 S u0 {1,S} -4 O u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) @@ -5961,10 +6658,10 @@ label = "C_rad/S2", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 S u0 {1,S} -4 S u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) @@ -6201,10 +6898,10 @@ label = "C_rad/TDMustO", group = """ -1 *3 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 O u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) @@ -6214,10 +6911,10 @@ label = "C_rad/TDMustS", group = """ -1 *3 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 S u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) @@ -6227,10 +6924,10 @@ label = "C_rad/ThreeDe", group = """ -1 *3 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 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -6397,18 +7094,53 @@ L5: O/H/OneDe L6: O/H/OneDeC L6: O/H/OneDeN - L3: Orad_O_H + L3: OSrad_O_H + L4: Orad_O_H + L4: Srad_O_H L3: S_H L4: S_pri - L4: S_sec + L4: S/H/single L5: S/H/NonDeC L5: S/H/NonDeS + L5: S/H/NonDeN + L5: S/H/NonDeO L5: S/H/OneDe L6: S/H/Ct L6: S/H/Cb L6: S/H/CO L6: S/H/Cd L6: S/H/CS + L4: S/H/Rad + L5: S/H/CRad + L5: S/H/SRad + L5: S/H/NRad + L5: S/H/ORad + L5: S/H/MulBondRad + L6: S/H/CORad + L6: S/H/CdRad + L6: S/H/CSRad + L4: S/H/double + L5: S/H/double_val4 + L6: S/H/double_val4C + L6: S/H/double_val4N + L6: S/H/double_val4S + L6: S/H/double_val4O + L5: S/H/double_val6 + L6: S/H/double_val6C + L6: S/H/double_val6N + L6: S/H/double_val6S + L6: S/H/double_val6O + L5: S/H/twoDoubles + L6: S/H/twoDoublesOO + L4: S/H/triple + L5: S/H/triple_val4 + L6: S/H/triple_val4C + L6: S/H/triple_val4N + L6: S/H/triple_val4S + L5: S/H/triple_val6 + L6: S/H/triple_val6C + L6: S/H/triple_val6N + L6: S/H/triple_val6S L3: Cd_H L4: Cd_pri L5: Cd/H2/NonDeC @@ -6465,11 +7197,11 @@ L6: C/H3/Ct L6: C/H3/Cb L6: C/H3/CO + L6: C/H3/CS L6: C/H3/Cd L7: C/H3/Cd\H_Cd\H2 L7: C/H3/Cd\H_Cd\H\Cs L7: C/H3/Cd\Cs_Cd\H2 - L6: C/H3/CS L5: Cs/H3/NonDeN L5: Cs/H3/OneDeN L4: C_sec @@ -6614,6 +7346,7 @@ L3: H_rad L3: Y_2centeradjbirad L4: O2b + L4: S2b L4: C2b L3: Ct_rad L4: Ct_rad/Ct @@ -6639,15 +7372,39 @@ L7: InChI=1S/NO3/c2-1(3)4 L3: S_rad L4: S_pri_rad - L4: S_sec_rad + L4: S_rad/single L5: S_rad/NonDeC L5: S_rad/NonDeS + L5: S_rad/NonDeN + L5: S_rad/NonDeO L5: S_rad/OneDe L6: S_rad/Ct L6: S_rad/Cb L6: S_rad/CO L6: S_rad/Cd L6: S_rad/CS + L4: S_rad/double + L5: S_rad/double_val4 + L6: S_rad/double_val4C + L6: S_rad/double_val4N + L6: S_rad/double_val4S + L6: S_rad/double_val4O + L5: S_rad/double_val6 + L6: S_rad/double_val6C + L6: S_rad/double_val6N + L6: S_rad/double_val6S + L6: S_rad/double_val6O + L5: S_rad/twoDoubles + L6: S_rad/twoDoublesOO + L4: S_rad/triple + L5: S_rad/triple_val4 + L6: S_rad/triple_val4C + L6: S_rad/triple_val4N + L6: S_rad/triple_val4S + L5: S_rad/triple_val6 + L6: S_rad/triple_val6C + L6: S_rad/triple_val6N + L6: S_rad/triple_val6S L3: Cd_rad L4: Cd_pri_rad L5: Cd_Cd\H2_pri_rad @@ -6702,12 +7459,12 @@ L5: C_rad/H2/Ct L5: C_rad/H2/Cb L5: C_rad/H2/CO + L5: C_rad/H2/CS L5: C_rad/H2/O L5: C_rad/H2/S L5: C_rad/H2/Cd L6: C_rad/H2/Cd\H_Cd\H2 L6: C_rad/H2/Cd\Cs_Cd\H2 - L5: C_rad/H2/CS L5: C_rad/H2/N L4: C_sec_rad L5: C_rad/H/NonDeC @@ -6840,7 +7597,6 @@ shortDesc = u"""""", longDesc = u""" - """, ) @@ -6857,7 +7613,6 @@ shortDesc = u"""""", longDesc = u""" - """, ) @@ -6874,7 +7629,6 @@ shortDesc = u"""""", longDesc = u""" - """, ) @@ -6893,7 +7647,6 @@ shortDesc = u"""""", longDesc = u""" - """, ) @@ -6912,7 +7665,6 @@ shortDesc = u"""""", longDesc = u""" - """, ) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index 09b7006d33..c02b6e42fc 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -1357,16 +1357,16 @@ C3H4-1 7 H u0 p0 c0 {3,S} C4H6 -1 C u0 p0 c0 {2,T} {5,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} CH3_p1 multiplicity 2 diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 55c76e4006..4de8af7f41 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -2392,6 +2392,48 @@ """, ) +entry( + index = 1041, + label = "H + HSS_r12 <=> H2_p + S2_p1", + degeneracy = 1, + kinetics = Arrhenius(A=(1.23e+08, 'cm^3/(mol*s)'), n=1.653, Ea=(-1105, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + longDesc = +u""" +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST +""", +) + +entry( + index = 1042, + label = "S_rad + HSS_r12 <=> SH_p1 + S2_p1", + degeneracy = 1, + kinetics = Arrhenius(A=(4.17e+06, 'cm^3/(mol*s)'), n=2.200, Ea=(-600, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + longDesc = +u""" +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST +""", +) + +entry( + index = 1043, + label = "HSS_r12 + HSS_r3 <=> HSSH_p23 + S2_p1", + degeneracy = 1, + kinetics = Arrhenius(A=(9.56e+00, 'cm^3/(mol*s)'), n=3.370, Ea=(-1672, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + longDesc = +u""" +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST +""", +) + entry( index = 1044, label = "HSSH_r12 + H <=> HSS_p1 + H2_p", diff --git a/input/kinetics/families/Intra_Disproportionation/groups.py b/input/kinetics/families/Intra_Disproportionation/groups.py index 184a6bf9e9..9485e5d6cb 100644 --- a/input/kinetics/families/Intra_Disproportionation/groups.py +++ b/input/kinetics/families/Intra_Disproportionation/groups.py @@ -243,8 +243,8 @@ label = "Y_rad_NDe", group = """ -1 *1 R!H u1 {2,S} -2 [Cs,Os,Ss] u0 {1,S} +1 *1 R!H u1 {2,S} +2 [Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -254,8 +254,8 @@ label = "Y_rad_De", group = """ -1 *1 R!H u1 {2,[S,D]} -2 [Cd,Cdd,Ct,CO,Cb] u0 {1,[S,D]} +1 *1 R!H u1 {2,[S,D]} +2 [Cd,Cdd,Ct,CO,CS,Cb] u0 {1,[S,D]} """, kinetics = None, ) @@ -265,10 +265,10 @@ label = "XH_Rrad_NDe", group = """ -1 *3 R!H u1 {2,S} {4,S} -2 *2 R!H u0 {1,S} {3,S} -3 *4 H u0 {2,S} -4 [Cs,Os,Ss] u0 {1,S} +1 *3 R!H u1 {2,S} {4,S} +2 *2 R!H u0 {1,S} {3,S} +3 *4 H u0 {2,S} +4 [Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -278,10 +278,10 @@ label = "XH_Rrad_De", group = """ -1 *3 R!H u1 {2,S} {4,[S,D]} -2 *2 R!H u0 {1,S} {3,S} -3 *4 H u0 {2,S} -4 [Cd,Cdd,Ct,CO,Cb] u0 {1,[S,D]} +1 *3 R!H u1 {2,S} {4,[S,D]} +2 *2 R!H u0 {1,S} {3,S} +3 *4 H u0 {2,S} +4 [Cd,Cdd,Ct,CO,CS,Cb] u0 {1,[S,D]} """, kinetics = None, ) diff --git a/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py index d788ff9b8b..79fc4d7bda 100644 --- a/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py @@ -1043,11 +1043,11 @@ label = "doublebond_intra_2H_secNd", group = """ -1 *2 C u0 {2,D} {3,S} -2 *3 C u0 {1,D} {4,S} {5,S} -3 [Cs,O] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 C u0 {2,D} {3,S} +2 *3 C u0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -1057,11 +1057,11 @@ label = "doublebond_intra_2H_secDe", group = """ -1 *2 C u0 {2,D} {3,S} -2 *3 C u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 C u0 {2,D} {3,S} +2 *3 C u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -1094,10 +1094,10 @@ label = "radadd_intra_csHHNd", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O] u0 {1,S} -4 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1107,10 +1107,10 @@ label = "radadd_intra_csHHDe", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1120,10 +1120,10 @@ label = "radadd_intra_csNdNd", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) @@ -1133,10 +1133,10 @@ label = "radadd_intra_csNdDe", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1146,10 +1146,10 @@ label = "radadd_intra_csDeDe", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1223,6 +1223,18 @@ kinetics = None, ) +entry( + index = 196, + label = "radadd_intra_CS", + group = +""" +1 *1 CS u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 S u0 {1,D} +""", + kinetics = None, +) + tree( """ L1: Rn @@ -1306,6 +1318,7 @@ L2: radadd_intra_cddouble L2: radadd_intra_CO L2: radadd_intra_Ct + L2: radadd_intra_CS """ ) diff --git a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py index f7739add4d..189c0a7d03 100644 --- a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py @@ -32,8 +32,8 @@ label = "multiplebond_intra", group = """ -1 *2 C u0 {2,[D,T]} -2 *3 [C,O] u0 {1,[D,T]} +1 *2 C u0 {2,[D,T]} +2 *3 [C,O,S] u0 {1,[D,T]} """, kinetics = None, ) @@ -54,11 +54,11 @@ label = "R4", 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 *2 C u0 {3,S} {5,[D,T]} -5 *3 [C,O] u0 {4,[D,T]} +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 *2 C u0 {3,S} {5,[D,T]} +5 *3 [C,O,S] u0 {4,[D,T]} """, kinetics = None, ) @@ -68,11 +68,11 @@ label = "R4_S", 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 C u0 {3,S} {5,[D,T]} -5 *3 [C,O] u0 {4,[D,T]} +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 C u0 {3,S} {5,[D,T]} +5 *3 [C,O,S] u0 {4,[D,T]} """, kinetics = None, ) @@ -82,11 +82,11 @@ label = "R4_D", group = """ -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]} -5 *3 [C,O] u0 {4,[D,T]} +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]} +5 *3 [C,O,S] u0 {4,[D,T]} """, kinetics = None, ) @@ -96,11 +96,11 @@ label = "R4_T", group = """ -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]} -5 *3 [C,O] u0 {4,[D,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]} +5 *3 [C,O,S] u0 {4,[D,T]} """, kinetics = None, ) @@ -110,11 +110,11 @@ label = "R4_B", group = """ -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]} -5 *3 [C,O] u0 {4,[D,T]} +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]} +5 *3 [C,O,S] u0 {4,[D,T]} """, kinetics = None, ) @@ -131,12 +131,12 @@ label = "R5_SS", 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 C u0 {4,S} {6,[D,T]} -6 *3 [C,O] u0 {5,[D,T]} +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 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S] u0 {5,[D,T]} """, kinetics = None, ) @@ -146,12 +146,12 @@ label = "R5_SD", 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 C u0 {4,S} {6,[D,T]} -6 *3 [C,O] u0 {5,[D,T]} +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 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S] u0 {5,[D,T]} """, kinetics = None, ) @@ -161,12 +161,12 @@ label = "R5_DS", group = """ -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} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O] u0 {5,[D,T]} +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} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S] u0 {5,[D,T]} """, kinetics = None, ) @@ -176,12 +176,12 @@ label = "R5_ST", 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 C u0 {4,S} {6,[D,T]} -6 *3 [C,O] u0 {5,[D,T]} +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 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S] u0 {5,[D,T]} """, kinetics = None, ) @@ -191,12 +191,12 @@ label = "R5_TS", group = """ -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} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O] u0 {5,[D,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} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S] u0 {5,[D,T]} """, kinetics = None, ) @@ -206,12 +206,12 @@ label = "R5_SB", 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 C u0 {4,S} {6,[D,T]} -6 *3 [C,O] u0 {5,[D,T]} +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 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S] u0 {5,[D,T]} """, kinetics = None, ) @@ -221,12 +221,12 @@ label = "R5_BS", group = """ -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} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O] u0 {5,[D,T]} +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} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S] u0 {5,[D,T]} """, kinetics = None, ) @@ -243,13 +243,13 @@ label = "R6_RSR", 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 R!H u0 {3,S} {5,[S,D,T,B]} -5 *7 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,T]} +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 R!H u0 {3,S} {5,[S,D,T,B]} +5 *7 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -259,13 +259,13 @@ label = "R6_SSR", 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,D,T,B]} -5 *7 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,T]} +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,D,T,B]} +5 *7 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -275,13 +275,13 @@ label = "R6_SSS", 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 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,T]} +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 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -297,7 +297,7 @@ 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 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -307,13 +307,13 @@ label = "R6_DSR", group = """ -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]} -5 *7 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,T]} +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]} +5 *7 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -323,13 +323,13 @@ label = "R6_DSS", group = """ -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} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,T]} +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} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -339,13 +339,13 @@ label = "R6_DSM", group = """ -1 *1 R!H 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]} 5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -355,13 +355,13 @@ label = "R6_TSR", group = """ -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]} -5 *7 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,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]} +5 *7 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -371,13 +371,13 @@ label = "R6_TSS", group = """ -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} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,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} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -387,13 +387,13 @@ label = "R6_TSM", group = """ -1 *1 R!H 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]} 5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -403,13 +403,13 @@ label = "R6_BSR", group = """ -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]} -5 *7 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,T]} +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]} +5 *7 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -419,13 +419,13 @@ label = "R6_BSS", group = """ -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} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,T]} +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} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -435,13 +435,13 @@ label = "R6_BSM", group = """ -1 *1 R!H 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]} 5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -457,7 +457,7 @@ 4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *7 R!H u0 {4,S} {6,S} 6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -467,13 +467,13 @@ label = "R6_SBB", 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 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,T]} +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 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -483,13 +483,13 @@ label = "R6_BBS", group = """ -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} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O] u0 {6,[D,T]} +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} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S] u0 {6,[D,T]} """, kinetics = None, ) @@ -506,14 +506,14 @@ label = "R7_RSSR", 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 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +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 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -523,14 +523,14 @@ label = "R7_SSSR", 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,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +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,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -540,14 +540,14 @@ label = "R7_SSSS", 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 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +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 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -564,7 +564,7 @@ 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 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -574,14 +574,14 @@ label = "R7_DSSR", group = """ -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} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +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} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -591,14 +591,14 @@ label = "R7_DSSS", group = """ -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} -5 *8 R!H u0 {4,S} {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]} +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} +5 *8 R!H u0 {4,S} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -608,14 +608,14 @@ label = "R7_DSSM", group = """ -1 *1 R!H 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} 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 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -625,14 +625,14 @@ label = "R7_TSSR", group = """ -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} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,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} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -642,14 +642,14 @@ label = "R7_TSSS", group = """ -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} -5 *8 R!H u0 {4,S} {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]} +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} +5 *8 R!H u0 {4,S} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -659,14 +659,14 @@ label = "R7_TSSM", group = """ -1 *1 R!H 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} 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 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -676,14 +676,14 @@ label = "R7_BSSR", group = """ -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} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +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} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -693,14 +693,14 @@ label = "R7_BSSS", group = """ -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} -5 *8 R!H u0 {4,S} {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]} +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} +5 *8 R!H u0 {4,S} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -710,14 +710,14 @@ label = "R7_BSSM", group = """ -1 *1 R!H 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} 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 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -734,7 +734,7 @@ 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]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -751,7 +751,7 @@ 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]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -761,14 +761,14 @@ label = "R7_DSMS", group = """ -1 *1 R!H 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]} 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]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -778,14 +778,14 @@ label = "R7_TSMS", group = """ -1 *1 R!H 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]} 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]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -795,14 +795,14 @@ label = "R7_BSMS", group = """ -1 *1 R!H 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]} 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]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -819,7 +819,7 @@ 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} 6 *7 R!H u0 {5,[S,D,T,B]} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -836,7 +836,7 @@ 5 *8 R!H u0 {4,S} {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]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -853,7 +853,7 @@ 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 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -863,14 +863,14 @@ label = "R7_BBSR", group = """ -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} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +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} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -880,14 +880,14 @@ label = "R7_BBSS", group = """ -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} -5 *8 R!H u0 {4,S} {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]} +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} +5 *8 R!H u0 {4,S} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -897,14 +897,14 @@ label = "R7_BBSM", group = """ -1 *1 R!H 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} 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 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -914,14 +914,14 @@ label = "R7_RSBB", 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 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +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 Cb u0 {3,S} {5,B} +5 *8 Cbf u0 {4,B} {6,B} +6 *7 Cb u0 {5,B} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -931,14 +931,14 @@ label = "R7_SSBB", 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 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +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 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -948,14 +948,14 @@ label = "R7_DSBB", group = """ -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} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +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} +5 *8 Cbf u0 {4,B} {6,B} +6 *7 Cb u0 {5,B} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -965,14 +965,14 @@ label = "R7_TSBB", group = """ -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} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,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} +5 *8 Cbf u0 {4,B} {6,B} +6 *7 Cb u0 {5,B} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -982,14 +982,14 @@ label = "R7_BSBB", group = """ -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} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +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} +5 *8 Cbf u0 {4,B} {6,B} +6 *7 Cb u0 {5,B} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -999,14 +999,14 @@ label = "R7_SBBS", 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 C u0 {6,S} {8,[D,T]} -8 *3 [C,O] u0 {7,[D,T]} +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 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S] u0 {7,[D,T]} """, kinetics = None, ) @@ -1054,11 +1054,11 @@ label = "doublebond_intra_2H_secNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cs,O] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -1068,11 +1068,11 @@ label = "doublebond_intra_2H_secDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -1130,7 +1130,7 @@ """ 1 *2 CO u0 {2,D} {3,S} 2 *3 Od u0 {1,D} -3 [Cs,O] u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) @@ -1142,7 +1142,18 @@ """ 1 *2 CO u0 {2,D} {3,S} 2 *3 Od u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 200, + label = "double_bond_intraS", + group = +""" +1 *2 CS u0 {2,D} +2 *3 S2d u0 {1,D} """, kinetics = None, ) @@ -1175,10 +1186,10 @@ label = "radadd_intra_csHHNd", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O] u0 {1,S} -4 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1188,10 +1199,10 @@ label = "radadd_intra_csHHDe", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1201,10 +1212,10 @@ label = "radadd_intra_csNdNd", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) @@ -1214,10 +1225,10 @@ label = "radadd_intra_csNdDe", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1227,10 +1238,10 @@ label = "radadd_intra_csDeDe", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1286,9 +1297,9 @@ label = "radadd_intra_cdsingleNd", group = """ -1 *1 Cd u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 Cd u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) @@ -1298,9 +1309,9 @@ label = "radadd_intra_cdsingleDe", group = """ -1 *1 Cd u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cd u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1416,6 +1427,7 @@ L3: double_bond_intra_De L3: double_bond_intra_Nd L3: double_bond_intra_H + L2: double_bond_intraS L1: radadd_intra L2: radadd_intra_cs L3: radadd_intra_csNdNd diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 5665922787..66a7d10e96 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -32,8 +32,8 @@ label = "multiplebond_intra", group = """ -1 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {2,[D,T]} -2 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {1,[D,T]} +1 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {2,[D,T]} +2 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {1,[D,T]} """, kinetics = None, ) @@ -53,9 +53,9 @@ label = "R3", group = """ -1 *1 R!H u1 {2,S} -2 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {3,[D,T]} -3 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {2,[D,T]} +1 *1 R!H u1 {2,S} +2 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {3,[D,T]} +3 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {2,[D,T]} """, kinetics = None, ) @@ -98,12 +98,12 @@ entry( index = 8, - label = "R3_C=S", + label = "R3_CS", group = """ 1 *1 R!H u1 {2,S} 2 *2 CS u0 {1,S} {3,D} -3 *3 Sd u0 {2,D} +3 *3 S2d u0 {2,D} """, kinetics = None, ) @@ -113,10 +113,10 @@ label = "R4", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,S} -3 *2 [Cd,Ct,CO,N,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {3,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,S} +3 *2 [Cd,Ct,CO,N,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {3,[D,T]} """, kinetics = None, ) @@ -126,10 +126,10 @@ label = "R4_S", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,Od,Sd,Cdd] u0 {3,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,Od,S2d,Cdd] u0 {3,[D,T]} """, kinetics = None, ) @@ -203,15 +203,28 @@ kinetics = None, ) +entry( + index = 170, + label = "R4_S_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 CS u0 {2,S} {4,D} +4 *3 S2d u0 {3,D} +""", + kinetics = None, +) + entry( index = 14, label = "R4_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,Od,Sd,Cdd] u0 {3,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,Od,S2d,Cdd] u0 {3,[D,T]} """, kinetics = None, ) @@ -255,15 +268,28 @@ kinetics = None, ) +entry( + index = 171, + label = "R4_D_CS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 CS u0 {2,S} {4,D} +4 *3 S2d u0 {3,D} +""", + kinetics = None, +) + entry( index = 18, label = "R4_T", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,Od,Sd,Cdd] u0 {3,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,Od,S2d,Cdd] u0 {3,[D,T]} """, kinetics = None, ) @@ -307,16 +333,29 @@ kinetics = None, ) +entry( + index = 172, + label = "R4_T_CS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 CS u0 {2,S} {4,D} +4 *3 S2d u0 {3,D} +""", + kinetics = None, +) + entry( index = 26, label = "R5", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H ux {2,[S,D,T,B]} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, longDesc = @@ -330,11 +369,11 @@ label = "R5_SS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, longDesc = @@ -477,7 +516,7 @@ ) entry( - index = 27, + index = 327, label = "R5_SS_CS", group = """ @@ -485,7 +524,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 CS u0 {3,S} {5,D} -5 *3 Sd u0 {4,D} +5 *3 S2d u0 {4,D} """, kinetics = None, ) @@ -499,7 +538,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 CS u0 {3,S} {5,D} -5 *3 Sd u0 {4,D} +5 *3 S2d u0 {4,D} 6 Cs u0 {1,S} """, kinetics = None, @@ -514,7 +553,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 CS u0 {3,S} {5,D} -5 *3 Sd u0 {4,D} +5 *3 S2d u0 {4,D} 6 H u0 {1,S} 7 H u0 {1,S} """, @@ -526,11 +565,11 @@ label = "R5_SM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, ) @@ -540,11 +579,11 @@ label = "R5_SD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, longDesc = @@ -623,7 +662,7 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} 4 *2 CS u0 {3,S} {5,D} -5 *3 Sd u0 {4,D} +5 *3 S2d u0 {4,D} """, kinetics = None, ) @@ -633,11 +672,11 @@ label = "R5_ST", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, longDesc = @@ -707,16 +746,30 @@ """, ) +entry( + index = 173, + label = "R5_ST_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 {4,D} +""", + kinetics = None, +) + entry( index = 36, label = "R5_MS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, ) @@ -726,11 +779,11 @@ label = "R5_DS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Cdd,Ct,Od,Sd,N] u0 {4,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Cdd,Ct,Od,S2d,N] u0 {4,[D,T]} """, kinetics = None, longDesc = @@ -809,7 +862,7 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 CS u0 {3,S} {5,D} -5 *3 Sd u0 {4,D} +5 *3 S2d u0 {4,D} """, kinetics = None, ) @@ -819,11 +872,11 @@ label = "R5_TS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, longDesc = @@ -898,11 +951,11 @@ label = "R5_MM", group = """ -1 *1 [Cd,Cb] u1 {2,[D,B]} -2 *4 [Cdd,Cbf] u0 {1,[D,B]} {3,[D,B]} -3 *5 [Cd,Cb] u0 {2,[D,B]} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 [Cd,Cb] u1 {2,[D,B]} +2 *4 [Cdd,Cbf] u0 {1,[D,B]} {3,[D,B]} +3 *5 [Cd,Cb] u0 {2,[D,B]} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, ) @@ -919,12 +972,12 @@ label = "R6", 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} -5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H ux {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -934,12 +987,12 @@ label = "R6_RSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -949,12 +1002,12 @@ label = "R6_SSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -964,12 +1017,12 @@ label = "R6_SSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -994,7 +1047,7 @@ label = "R6_CsCsCs_RR_D", group = """ -1 *1 Cs u1 {2,S} +1 *1 Cs u1 {2,S} 2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} 3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} 4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} @@ -1021,7 +1074,7 @@ label = "R6_CsCsCs_RH_D", group = """ -1 *1 Cs u1 {2,S} +1 *1 Cs u1 {2,S} 2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} 3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} 4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} @@ -1048,7 +1101,7 @@ label = "R6_CsCsCs_HH_D", group = """ -1 *1 Cs u1 {2,S} +1 *1 Cs u1 {2,S} 2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} 3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} 4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} @@ -1105,12 +1158,12 @@ label = "R6_SSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -1160,17 +1213,32 @@ kinetics = None, ) +entry( + index = 174, + label = "R6_SSM_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 {5,D} +""", + kinetics = None, +) + entry( index = 58, label = "R6_MSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -1180,12 +1248,12 @@ label = "R6_DSR", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -1195,12 +1263,12 @@ label = "R6_DSS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -1255,12 +1323,12 @@ label = "R6_DSM", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -1310,17 +1378,32 @@ kinetics = None, ) +entry( + index = 156, + label = "R6_DSM_CS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 {5,D} +""", + kinetics = None, +) + entry( index = 79, label = "R6_TSR", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -1330,12 +1413,12 @@ label = "R6_TSS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -1385,17 +1468,32 @@ kinetics = None, ) +entry( + index = 157, + label = "R6_TSS_CS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 {5,D} +""", + kinetics = None, +) + entry( index = 84, label = "R6_TSM", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -1445,17 +1543,32 @@ kinetics = None, ) +entry( + index = 158, + label = "R6_TSM_CS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 {5,D} +""", + kinetics = None, +) + entry( index = 97, label = "R6_SMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -1510,12 +1623,12 @@ label = "R6_SMM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} -3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} -4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd] u0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} +3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} +4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d] u0 {5,[D,T]} """, kinetics = None, ) @@ -1525,13 +1638,13 @@ label = "R7", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H ux {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,N,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H ux {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,N,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1541,14 +1654,14 @@ label = "R8", 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 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H ux {5,[S,D,T,B]} {7,S} -7 *2 [Cd,Ct,CO,N,CS] u0 {6,S} {8,[D,T]} -8 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {7,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *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 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *5 R!H ux {5,[S,D,T,B]} {7,S} +7 *2 [Cd,Ct,CO,N,CS] u0 {6,S} {8,[D,T]} +8 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {7,[D,T]} """, kinetics = None, ) @@ -1558,15 +1671,15 @@ label = "R9", 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 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *5 R!H ux {6,[S,D,T,B]} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {8,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *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 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *5 R!H ux {6,[S,D,T,B]} {8,S} +8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} +9 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {8,[D,T]} """, kinetics = None, ) @@ -1576,15 +1689,15 @@ label = "R9_SSSSSD", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *9 R!H u0 {5,S} {7,D} -7 *5 R!H u0 {6,D} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {8,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *9 R!H u0 {5,S} {7,D} +7 *5 R!H u0 {6,D} {8,S} +8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} +9 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {8,[D,T]} """, kinetics = None, ) @@ -1594,15 +1707,15 @@ label = "R9_SDSSSD", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,D} -3 *6 R!H u0 {2,D} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *9 R!H u0 {5,S} {7,D} -7 *5 R!H u0 {6,D} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {8,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,D} +3 *6 R!H u0 {2,D} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *9 R!H u0 {5,S} {7,D} +7 *5 R!H u0 {6,D} {8,S} +8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} +9 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {8,[D,T]} """, kinetics = None, ) @@ -1668,11 +1781,11 @@ label = "doublebond_intra_pri_HDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1724,11 +1837,11 @@ label = "doublebond_intra_pri_NdDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1766,11 +1879,11 @@ label = "doublebond_intra_pri_DeDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1820,11 +1933,11 @@ label = "doublebond_intra_secNd_HDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1876,11 +1989,11 @@ label = "doublebond_intra_secNd_NdDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1918,11 +2031,11 @@ label = "doublebond_intra_secNd_DeDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1932,9 +2045,9 @@ label = "doublebond_intra_secDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1944,11 +2057,11 @@ label = "doublebond_intra_secDe_2H", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -1958,11 +2071,11 @@ label = "doublebond_intra_secDe_HNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {2,S} -5 [Cs,O,S] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -1972,11 +2085,11 @@ label = "doublebond_intra_secDe_HDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1986,11 +2099,11 @@ label = "doublebond_intra_secDe_HCd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {2,S} -5 Cd u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 Cd u0 {2,S} """, kinetics = None, ) @@ -2000,11 +2113,11 @@ label = "doublebond_intra_secDe_HCt", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {2,S} -5 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 Ct u0 {2,S} """, kinetics = None, ) @@ -2014,11 +2127,11 @@ label = "doublebond_intra_secDe_NdNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cs,O,S] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -2028,11 +2141,11 @@ label = "doublebond_intra_secDe_NdDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2042,11 +2155,11 @@ label = "doublebond_intra_secDe_NdCd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Cd u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 Cd u0 {2,S} """, kinetics = None, ) @@ -2056,11 +2169,11 @@ label = "doublebond_intra_secDe_NdCt", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 Ct u0 {2,S} """, kinetics = None, ) @@ -2070,11 +2183,11 @@ label = "doublebond_intra_secDe_DeDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2119,9 +2232,9 @@ label = "triplebond_intra_De", group = """ -1 *2 Ct u0 {2,T} -2 *3 Ct u0 {1,T} {3,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Ct u0 {2,T} +2 *3 Ct u0 {1,T} {3,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2166,9 +2279,9 @@ label = "carbonyl_intra_De", group = """ -1 *2 CO u0 {2,D} {3,S} -2 *3 Od u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 CO u0 {2,D} {3,S} +2 *3 Od u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2179,7 +2292,7 @@ group = """ 1 *2 CS u0 {2,D} -2 *3 Sd u0 {1,D} +2 *3 S2d u0 {1,D} """, kinetics = None, ) @@ -2190,7 +2303,7 @@ group = """ 1 *2 CS u0 {2,D} {3,S} -2 *3 Sd u0 {1,D} +2 *3 S2d u0 {1,D} 3 H u0 {1,S} """, kinetics = None, @@ -2202,7 +2315,7 @@ group = """ 1 *2 CS u0 {2,D} {3,S} -2 *3 Sd u0 {1,D} +2 *3 S2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} """, kinetics = None, @@ -2213,9 +2326,9 @@ label = "thiyl_intra_De", group = """ -1 *2 CS u0 {2,D} {3,S} -2 *3 Sd u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 CS u0 {2,D} {3,S} +2 *3 S2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2259,9 +2372,9 @@ label = "radadd_intra_csHDe", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2307,9 +2420,9 @@ label = "radadd_intra_csNdDe", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O,S] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2343,9 +2456,9 @@ label = "radadd_intra_csDeDe", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2418,8 +2531,8 @@ label = "radadd_intra_cdsingleDe", group = """ -1 *1 Cd u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cd u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2464,7 +2577,7 @@ L3: R3_D L3: R3_T L3: R3_CO - L3: R3_C=S + L3: R3_CS L2: R4 L3: R4_S L4: R4_S_D @@ -2472,14 +2585,17 @@ L6: R4_Cs_HH_D L4: R4_S_T L4: R4_S_CO + L4: R4_S_CS L3: R4_D L4: R4_D_D L4: R4_D_T L4: R4_D_CO + L4: R4_D_CS L3: R4_T L4: R4_T_D L4: R4_T_T L4: R4_T_CO + L4: R4_T_CS L2: R5 L3: R5_SS L4: R5_SS_D @@ -2501,6 +2617,7 @@ L5: R5_ST_D L5: R5_ST_T L5: R5_ST_CO + L5: R5_ST_CS L3: R5_MS L4: R5_DS L5: R5_DS_D @@ -2527,6 +2644,7 @@ L7: R6_SSM_D L7: R6_SSM_T L7: R6_SSM_CO + L7: R6_SSM_CS L5: R6_MSR L6: R6_DSR L7: R6_DSS @@ -2537,15 +2655,18 @@ L8: R6_DSM_D L8: R6_DSM_T L8: R6_DSM_CO + L8: R6_DSM_CS L6: R6_TSR L7: R6_TSS L8: R6_TSS_D L8: R6_TSS_T L8: R6_TSS_CO + L8: R6_TSS_CS L7: R6_TSM L8: R6_TSM_D L8: R6_TSM_T L8: R6_TSM_CO + L8: R6_TSM_CS L4: R6_SMS L5: R6_SMS_D L5: R6_SMS_T diff --git a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py index 16589ba31a..58c693a8be 100644 --- a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py @@ -32,8 +32,8 @@ label = "multiplebond_intra", group = """ -1 *2 [C,O] u0 {2,S} -2 *3 [C,O] u0 {1,S} +1 *2 [C,O,S] u0 {2,S} +2 *3 [C,O,S] u0 {1,S} """, kinetics = None, ) @@ -55,8 +55,8 @@ """ 1 *1 R!H u1 {2,[S,D,T,B]} 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *2 [C,O] u0 {2,S} {4,S} -4 *3 [C,O] u0 {3,S} +3 *2 [C,O,S] u0 {2,S} {4,S} +4 *3 [C,O,S] u0 {3,S} """, kinetics = None, ) @@ -66,10 +66,10 @@ label = "R4_S", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [C,O] u0 {2,S} {4,S} -4 *3 [C,O] u0 {3,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 [C,O,S] u0 {2,S} {4,S} +4 *3 [C,O,S] u0 {3,S} """, kinetics = None, ) @@ -79,10 +79,10 @@ label = "R4_D", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 [C,O] u0 {2,S} {4,S} -4 *3 [C,O] u0 {3,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 [C,O,S] u0 {2,S} {4,S} +4 *3 [C,O,S] u0 {3,S} """, kinetics = None, ) @@ -92,10 +92,10 @@ label = "R4_T", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 [C,O] u0 {2,S} {4,S} -4 *3 [C,O] u0 {3,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 [C,O,S] u0 {2,S} {4,S} +4 *3 [C,O,S] u0 {3,S} """, kinetics = None, ) @@ -105,10 +105,10 @@ label = "R4_B", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *2 [C,O] u0 {2,S} {4,S} -4 *3 [C,O] u0 {3,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *2 [C,O,S] u0 {2,S} {4,S} +4 *3 [C,O,S] u0 {3,S} """, kinetics = None, ) @@ -118,11 +118,11 @@ label = "R5", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H ux {2,[S,D,T,B]} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 [C,O] u0 {4,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,S} +4 *2 [C,O,S] u0 {3,S} {5,S} +5 *3 [C,O,S] u0 {4,S} """, kinetics = None, ) @@ -132,11 +132,11 @@ label = "R5_SS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 [C,O] u0 {4,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [C,O,S] u0 {3,S} {5,S} +5 *3 [C,O,S] u0 {4,S} """, kinetics = None, ) @@ -146,11 +146,11 @@ label = "R5_SD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 [C,O] u0 {4,S} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 [C,O,S] u0 {3,S} {5,S} +5 *3 [C,O,S] u0 {4,S} """, kinetics = None, ) @@ -160,11 +160,11 @@ label = "R5_DS", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 [C,O] u0 {4,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [C,O,S] u0 {3,S} {5,S} +5 *3 [C,O,S] u0 {4,S} """, kinetics = None, ) @@ -174,11 +174,11 @@ label = "R5_ST", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 [C,O] u0 {4,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 [C,O,S] u0 {3,S} {5,S} +5 *3 [C,O,S] u0 {4,S} """, kinetics = None, ) @@ -188,11 +188,11 @@ label = "R5_TS", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 [C,O] u0 {4,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [C,O,S] u0 {3,S} {5,S} +5 *3 [C,O,S] u0 {4,S} """, kinetics = None, ) @@ -202,11 +202,11 @@ label = "R5_SB", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *5 Cb u0 {2,B} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 [C,O] u0 {4,S} +1 *1 R!H u1 {2,S} +2 *4 Cb u0 {1,S} {3,B} +3 *5 Cb u0 {2,B} {4,S} +4 *2 [C,O,S] u0 {3,S} {5,S} +5 *3 [C,O,S] u0 {4,S} """, kinetics = None, ) @@ -216,11 +216,11 @@ label = "R5_BS", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O] u0 {3,S} {5,S} -5 *3 [C,O] u0 {4,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [C,O,S] u0 {3,S} {5,S} +5 *3 [C,O,S] u0 {4,S} """, kinetics = None, ) @@ -230,12 +230,12 @@ label = "R6", 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} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H ux {3,[S,D,T,B]} {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -245,12 +245,12 @@ label = "R6_RSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -260,12 +260,12 @@ label = "R6_SSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -275,12 +275,12 @@ label = "R6_SSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -294,8 +294,8 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -305,12 +305,12 @@ label = "R6_DSR", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -320,12 +320,12 @@ label = "R6_DSS", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -335,12 +335,12 @@ label = "R6_DSM", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -350,12 +350,12 @@ label = "R6_TSR", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -365,12 +365,12 @@ label = "R6_TSS", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -380,12 +380,12 @@ label = "R6_TSM", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -395,12 +395,12 @@ label = "R6_BSR", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -410,12 +410,12 @@ label = "R6_BSS", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -425,12 +425,12 @@ label = "R6_BSM", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -444,8 +444,8 @@ 2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -455,12 +455,12 @@ label = "R6_SBB", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *5 Cb u0 {3,B} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 Cb u0 {1,S} {3,B} +3 *6 Cbf u0 {2,B} {4,B} +4 *5 Cb u0 {3,B} {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -470,12 +470,12 @@ label = "R6_BBS", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O] u0 {4,S} {6,S} -6 *3 [C,O] u0 {5,S} +1 *1 R!H u1 {2,B} +2 *4 Cbf u0 {1,B} {3,B} +3 *6 Cb u0 {2,B} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [C,O,S] u0 {4,S} {6,S} +6 *3 [C,O,S] u0 {5,S} """, kinetics = None, ) @@ -485,13 +485,13 @@ label = "R7", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H ux {4,[S,D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H ux {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -501,13 +501,13 @@ label = "R7_RSSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -517,13 +517,13 @@ label = "R7_SSSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -533,13 +533,13 @@ label = "R7_SSSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -554,8 +554,8 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -565,13 +565,13 @@ label = "R7_DSSR", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -581,13 +581,13 @@ label = "R7_DSSS", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -597,13 +597,13 @@ label = "R7_DSSM", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -613,13 +613,13 @@ label = "R7_TSSR", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -629,13 +629,13 @@ label = "R7_TSSS", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -645,13 +645,13 @@ label = "R7_TSSM", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -661,13 +661,13 @@ label = "R7_BSSR", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -677,13 +677,13 @@ label = "R7_BSSS", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -693,13 +693,13 @@ label = "R7_BSSM", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -714,8 +714,8 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -730,8 +730,8 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -741,13 +741,13 @@ label = "R7_DSMS", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -757,13 +757,13 @@ label = "R7_TSMS", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -773,13 +773,13 @@ label = "R7_BSMS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -794,8 +794,8 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *7 R!H u0 {3,S} {5,[S,D,T,B]} 5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -810,8 +810,8 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -826,8 +826,8 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -837,13 +837,13 @@ label = "R7_BBSR", group = """ -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]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +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]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -853,13 +853,13 @@ label = "R7_BBSS", group = """ -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} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +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} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -869,13 +869,13 @@ label = "R7_BBSM", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -885,13 +885,13 @@ label = "R7_RSBB", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *7 Cbf u0 {3,B} {5,B} +5 *5 Cb u0 {4,B} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -901,13 +901,13 @@ label = "R7_SSBB", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *7 Cbf u0 {3,B} {5,B} +5 *5 Cb u0 {4,B} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -917,13 +917,13 @@ label = "R7_DSBB", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *7 Cbf u0 {3,B} {5,B} +5 *5 Cb u0 {4,B} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -933,13 +933,13 @@ label = "R7_TSBB", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *7 Cbf u0 {3,B} {5,B} +5 *5 Cb u0 {4,B} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -949,13 +949,13 @@ label = "R7_BSBB", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *7 Cbf u0 {3,B} {5,B} +5 *5 Cb u0 {4,B} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -965,13 +965,13 @@ label = "R7_SBBS", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *7 Cb u0 {3,B} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O] u0 {5,S} {7,S} -7 *3 [C,O] u0 {6,S} +1 *1 R!H u1 {2,S} +2 *4 Cb u0 {1,S} {3,B} +3 *6 Cbf u0 {2,B} {4,B} +4 *7 Cb u0 {3,B} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S] u0 {5,S} {7,S} +7 *3 [C,O,S] u0 {6,S} """, kinetics = None, ) @@ -981,8 +981,8 @@ label = "doublebond_intra", group = """ -1 *2 [C,O] u0 {2,S} -2 *3 C u0 {1,S} +1 *2 [C,O,S] u0 {2,S} +2 *3 C u0 {1,S} """, kinetics = None, ) @@ -992,10 +992,10 @@ label = "doublebond_intra_2H", group = """ -1 *2 [C,O] u0 {2,S} -2 *3 C u0 {1,S} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *2 [C,O,S] u0 {2,S} +2 *3 C u0 {1,S} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -1005,11 +1005,11 @@ label = "doublebond_intra_2H_pri", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -1019,11 +1019,11 @@ label = "doublebond_intra_2H_secNd", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 [Cs,O] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -1033,11 +1033,11 @@ label = "doublebond_intra_2H_secDe", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -1047,10 +1047,10 @@ label = "doublebond_intra_HNd", group = """ -1 *2 [C,O] u0 {2,S} -2 *3 C u0 {1,S} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} +2 *3 C u0 {1,S} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) @@ -1060,11 +1060,11 @@ label = "doublebond_intra_HNd_pri", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 [Cs,O] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) @@ -1074,11 +1074,11 @@ label = "doublebond_intra_HNd_secNd", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 [Cs,O] u0 {1,S} -4 H u0 {2,S} -5 [Cs,O] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) @@ -1088,11 +1088,11 @@ label = "doublebond_intra_HNd_secDe", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {2,S} -5 [Cs,O] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) @@ -1102,10 +1102,10 @@ label = "doublebond_intra_HDe", group = """ -1 *2 [C,O] u0 {2,S} -2 *3 C u0 {1,S} {3,S} {4,S} -3 H u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} +2 *3 C u0 {1,S} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1115,11 +1115,11 @@ label = "doublebond_intra_HDe_pri", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1129,11 +1129,11 @@ label = "doublebond_intra_HCd_pri", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 Cd u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 Cd u0 {2,S} """, kinetics = None, ) @@ -1143,11 +1143,11 @@ label = "doublebond_intra_HCt_pri", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 Ct u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 Ct u0 {2,S} """, kinetics = None, ) @@ -1157,11 +1157,11 @@ label = "doublebond_intra_HDe_secNd", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 [Cs,O] u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1171,11 +1171,11 @@ label = "doublebond_intra_HDe_secDe", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1185,10 +1185,10 @@ label = "doublebond_intra_NdNd", group = """ -1 *2 [C,O] u0 {2,S} -2 *3 C u0 {1,S} {3,S} {4,S} -3 [Cs,O] u0 {2,S} -4 [Cs,O] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} +2 *3 C u0 {1,S} {3,S} {4,S} +3 [Cs,O,S2s] u0 {2,S} +4 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) @@ -1198,11 +1198,11 @@ label = "doublebond_intra_NdNd_pri", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O] u0 {2,S} -5 [Cs,O] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) @@ -1212,11 +1212,11 @@ label = "doublebond_intra_NdNd_secNd", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {2,S} -5 [Cs,O] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) @@ -1226,11 +1226,11 @@ label = "doublebond_intra_NdNd_secDe", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O] u0 {2,S} -5 [Cs,O] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) @@ -1240,10 +1240,10 @@ label = "doublebond_intra_NdDe", group = """ -1 *2 [C,O] u0 {2,S} -2 *3 C u0 {1,S} {3,S} {4,S} -3 [Cs,O] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} +2 *3 C u0 {1,S} {3,S} {4,S} +3 [Cs,O,S2s] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1253,11 +1253,11 @@ label = "doublebond_intra_NdDe_pri", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1267,11 +1267,11 @@ label = "doublebond_intra_NdCd_pri", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O] u0 {2,S} -5 Cd u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 Cd u0 {2,S} """, kinetics = None, ) @@ -1281,11 +1281,11 @@ label = "doublebond_intra_NdCt_pri", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O] u0 {2,S} -5 Ct u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 Ct u0 {2,S} """, kinetics = None, ) @@ -1295,11 +1295,11 @@ label = "doublebond_intra_NdDe_secNd", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1309,11 +1309,11 @@ label = "doublebond_intra_NdDe_secDe", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1323,10 +1323,10 @@ label = "doublebond_intra_DeDe", group = """ -1 *2 [C,O] u0 {2,S} -2 *3 C u0 {1,S} {3,S} {4,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} +2 *3 C u0 {1,S} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1336,11 +1336,11 @@ label = "doublebond_intra_DeDe_pri", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1350,11 +1350,11 @@ label = "doublebond_intra_DeDe_secNd", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1364,11 +1364,11 @@ label = "doublebond_intra_DeDe_secDe", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 C u0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 C u0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1378,8 +1378,8 @@ label = "carbonylbond_intra", group = """ -1 *2 [C,O] u0 {2,S} -2 *3 O u0 {1,S} +1 *2 [C,O,S] u0 {2,S} +2 *3 [O,S] u0 {1,S} """, kinetics = None, ) @@ -1389,9 +1389,9 @@ label = "carbonylbond_intra_H", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 O u0 {1,S} -3 H u0 {1,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 [O,S] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -1401,9 +1401,9 @@ label = "carbonylbond_intra_Nd", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 O u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 [O,S] u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) @@ -1413,9 +1413,9 @@ label = "carbonylbond_intra_De", group = """ -1 *2 [C,O] u0 {2,S} {3,S} -2 *3 O u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 [C,O,S] u0 {2,S} {3,S} +2 *3 [O,S] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1447,9 +1447,9 @@ label = "radadd_intra_csHNd", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) @@ -1459,9 +1459,9 @@ label = "radadd_intra_csHDe", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1495,9 +1495,9 @@ label = "radadd_intra_csNdNd", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O] u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S2s] u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) @@ -1507,9 +1507,9 @@ label = "radadd_intra_csNdDe", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S2s] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1519,9 +1519,9 @@ label = "radadd_intra_csNdCd", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O] u0 {1,S} -3 Cd u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S2s] u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) @@ -1531,9 +1531,9 @@ label = "radadd_intra_csNdCt", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O] u0 {1,S} -3 Ct u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S2s] u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) @@ -1543,9 +1543,9 @@ label = "radadd_intra_csDeDe", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1597,8 +1597,8 @@ label = "radadd_intra_cdsingleNd", group = """ -1 *1 Cd u1 {2,S} -2 [Cs,O] u0 {1,S} +1 *1 Cd u1 {2,S} +2 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) @@ -1608,8 +1608,8 @@ label = "radadd_intra_cdsingleDe", group = """ -1 *1 Cd u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cd u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py index 05ebc9bb49..f581771502 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py @@ -32,8 +32,8 @@ label = "multiplebond_intra", group = """ -1 *2 [Cd,Ct,CO,N] u0 {2,[D,T]} -2 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {1,[D,T]} +1 *2 [Cd,Ct,CO,CS,N] u0 {2,[D,T]} +2 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {1,[D,T]} """, kinetics = None, ) @@ -53,10 +53,10 @@ label = "R4", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,S} -3 *2 [Cd,Ct,CO,N] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {3,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,S} +3 *2 [Cd,Ct,CO,CS,N] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {3,[D,T]} """, kinetics = None, ) @@ -66,10 +66,10 @@ label = "R4_S", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [Cd,Ct,CO] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,Od,Sd,Cdd] u0 {3,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,Od,S2d,Cdd] u0 {3,[D,T]} """, kinetics = None, ) @@ -113,15 +113,28 @@ kinetics = None, ) +entry( + index = 300, + label = "R4_S_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 CS u0 {2,S} {4,D} +4 *3 S2d u0 {3,D} +""", + kinetics = None, +) + entry( index = 9, label = "R4_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 [Cd,Ct,CO] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,Od,Sd,Cdd] u0 {3,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,Od,S2d,Cdd] u0 {3,[D,T]} """, kinetics = None, ) @@ -165,15 +178,28 @@ kinetics = None, ) +entry( + index = 301, + label = "R4_D_CS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 CS u0 {2,S} {4,D} +4 *3 S2d u0 {3,D} +""", + kinetics = None, +) + entry( index = 13, label = "R4_T", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 [Cd,Ct,CO] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,Od,Sd,Cdd] u0 {3,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,Od,S2d,Cdd] u0 {3,[D,T]} """, kinetics = None, ) @@ -217,16 +243,29 @@ kinetics = None, ) +entry( + index = 302, + label = "R4_T_CS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 CS u0 {2,S} {4,D} +4 *3 S2d u0 {3,D} +""", + kinetics = None, +) + entry( index = 21, label = "R5", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H ux {2,[S,D,T,B]} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, ) @@ -236,11 +275,11 @@ label = "R5_SS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, ) @@ -287,16 +326,30 @@ kinetics = None, ) +entry( + index = 303, + label = "R5_SS_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 {4,D} +""", + kinetics = None, +) + entry( index = 22, label = "R5_SM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[B,T,D]} -3 *5 [Cd,Ct,Cb] u0 {2,[B,T,D]} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[B,T,D]} +3 *5 [Cd,Ct,Cb] u0 {2,[B,T,D]} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, ) @@ -306,11 +359,11 @@ label = "R5_SD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, ) @@ -357,16 +410,30 @@ kinetics = None, ) +entry( + index = 304, + label = "R5_SD_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 {4,D} +""", + kinetics = None, +) + entry( index = 30, label = "R5_DS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, ) @@ -413,16 +480,30 @@ kinetics = None, ) +entry( + index = 305, + label = "R5_DS_CS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 {4,D} +""", + kinetics = None, +) + entry( index = 34, label = "R5_ST", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, ) @@ -469,17 +550,31 @@ kinetics = None, ) +entry( + index = 306, + label = "R5_ST_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 {4,D} +""", + kinetics = None, +) + entry( index = 31, label = "R5_MS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} -2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} +2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, ) @@ -489,11 +584,11 @@ label = "R5_TS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, ) @@ -540,16 +635,30 @@ kinetics = None, ) +entry( + index = 307, + label = "R5_TS_CS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 {4,D} +""", + kinetics = None, +) + entry( index = 40, label = "R5_MM", group = """ -1 *1 Cd u1 {2,[B,D]} -2 *4 [Cdd,Cbf] u0 {1,[B,D]} {3,[B,D]} -3 *5 [Cb,Cd] u0 {2,[B,D]} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 Cd u1 {2,[B,D]} +2 *4 [Cdd,Cbf] u0 {1,[B,D]} {3,[B,D]} +3 *5 [Cb,Cd] u0 {2,[B,D]} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {4,[D,T]} """, kinetics = None, ) @@ -559,12 +668,12 @@ label = "R6", 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} -5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H ux {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -578,8 +687,8 @@ 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} +5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -589,12 +698,12 @@ label = "R6_SSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -604,12 +713,12 @@ label = "R6_SSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -659,17 +768,32 @@ kinetics = None, ) +entry( + index = 308, + label = "R6_SSS_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 {5,D} +""", + kinetics = None, +) + entry( index = 57, label = "R6_SSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -719,17 +843,32 @@ kinetics = None, ) +entry( + index = 309, + label = "R6_SSM_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 {5,D} +""", + kinetics = None, +) + entry( index = 52, label = "R6_MSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -739,12 +878,12 @@ label = "R6_DSR", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -754,12 +893,12 @@ label = "R6_DSS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -809,17 +948,32 @@ kinetics = None, ) +entry( + index = 310, + label = "R6_DSS_CS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 {5,D} +""", + kinetics = None, +) + entry( index = 66, label = "R6_DSM", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -869,17 +1023,32 @@ kinetics = None, ) +entry( + index = 500, + label = "R6_DSM_CS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 {5,D} +""", + kinetics = None, +) + entry( index = 70, label = "R6_TSR", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -889,12 +1058,12 @@ label = "R6_TSS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -944,17 +1113,32 @@ kinetics = None, ) +entry( + index = 311, + label = "R6_TSS_CS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 {5,D} +""", + kinetics = None, +) + entry( index = 75, label = "R6_TSM", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd] u0 {5,[D,T]} """, kinetics = None, ) @@ -1004,17 +1188,32 @@ kinetics = None, ) +entry( + index = 312, + label = "R6_TSM_CS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 {5,D} +""", + kinetics = None, +) + entry( index = 88, label = "R6_SMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -1064,17 +1263,32 @@ kinetics = None, ) +entry( + index = 313, + label = "R6_SMS_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 {5,D} +""", + kinetics = None, +) + entry( index = 75, label = "R6_SMM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} -3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} -4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} -5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} +3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} +4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} +5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {5,[D,T]} """, kinetics = None, ) @@ -1091,13 +1305,13 @@ label = "R7", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H ux {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H ux {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1107,13 +1321,13 @@ label = "R7_RSSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1123,13 +1337,13 @@ label = "R7_SSSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd] u0 {6,[D,T]} """, kinetics = None, ) @@ -1139,13 +1353,13 @@ label = "R7_SSSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd] u0 {6,[D,T]} """, kinetics = None, ) @@ -1198,18 +1412,34 @@ kinetics = None, ) +entry( + index = 314, + label = "R7_SSSS_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 CS u0 {5,S} {7,D} +7 *3 S2d u0 {6,D} +""", + kinetics = None, +) + entry( index = 107, label = "R7_SSSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd] u0 {6,[D,T]} """, kinetics = None, ) @@ -1262,18 +1492,34 @@ kinetics = None, ) +entry( + index = 315, + label = "R7_SSSM_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 CS u0 {5,S} {7,D} +7 *3 S2d u0 {6,D} +""", + kinetics = None, +) + entry( index = 88, label = "R7_MSSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,B,T]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,B,T]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[D,B,T]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,B,T]} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1283,13 +1529,13 @@ label = "R7_DSSR", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd] u0 {6,[D,T]} """, kinetics = None, ) @@ -1299,13 +1545,13 @@ label = "R7_DSSS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd] u0 {6,[D,T]} """, kinetics = None, ) @@ -1358,18 +1604,34 @@ kinetics = None, ) +entry( + index = 316, + label = "R7_DSSS_CS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 CS u0 {5,S} {7,D} +7 *3 S2d u0 {6,D} +""", + kinetics = None, +) + entry( index = 116, label = "R7_DSSM", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd] u0 {6,[D,T]} """, kinetics = None, ) @@ -1422,18 +1684,34 @@ kinetics = None, ) +entry( + index = 317, + label = "R7_DSSM_CS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 CS u0 {5,S} {7,D} +7 *3 S2d u0 {6,D} +""", + kinetics = None, +) + entry( index = 120, label = "R7_TSSR", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd] u0 {6,[D,T]} """, kinetics = None, ) @@ -1443,13 +1721,13 @@ label = "R7_TSSS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd] u0 {6,[D,T]} """, kinetics = None, ) @@ -1502,18 +1780,34 @@ kinetics = None, ) +entry( + index = 318, + label = "R7_TSSS_CS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 CS u0 {5,S} {7,D} +7 *3 S2d u0 {6,D} +""", + kinetics = None, +) + entry( index = 125, label = "R7_TSSM", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd] u0 {6,[D,T]} """, kinetics = None, ) @@ -1566,18 +1860,34 @@ kinetics = None, ) +entry( + index = 319, + label = "R7_TSSM_CS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 CS u0 {5,S} {7,D} +7 *3 S2d u0 {6,D} +""", + kinetics = None, +) + entry( index = 138, label = "R7_RSMS", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1587,13 +1897,13 @@ label = "R7_SSMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd] u0 {6,[D,T]} """, kinetics = None, ) @@ -1646,18 +1956,34 @@ kinetics = None, ) +entry( + index = 320, + label = "R7_SSMS_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 CS u0 {5,S} {7,D} +7 *3 S2d u0 {6,D} +""", + kinetics = None, +) + entry( index = 112, label = "R7_MSMS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} -2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} +2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1667,13 +1993,13 @@ label = "R7_DSMS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd] u0 {6,[D,T]} """, kinetics = None, ) @@ -1726,18 +2052,34 @@ kinetics = None, ) +entry( + index = 321, + label = "R7_DSMS_CS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 CS u0 {5,S} {7,D} +7 *3 S2d u0 {6,D} +""", + kinetics = None, +) + entry( index = 147, label = "R7_TSMS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd] u0 {6,[D,T]} """, kinetics = None, ) @@ -1790,19 +2132,35 @@ kinetics = None, ) +entry( + index = 322, + label = "R7_TSMS_CS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 CS u0 {5,S} {7,D} +7 *3 S2d u0 {6,D} +""", + kinetics = None, +) + entry( index = 155, label = "R7_SMSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1812,13 +2170,13 @@ label = "R7_SMSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd] u0 {6,[D,T]} """, kinetics = None, ) @@ -1871,18 +2229,34 @@ kinetics = None, ) +entry( + index = 323, + label = "R7_SMSS_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 CS u0 {5,S} {7,D} +7 *3 S2d u0 {6,D} +""", + kinetics = None, +) + entry( index = 160, label = "R7_SMSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd] u0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd] u0 {6,[D,T]} """, kinetics = None, ) @@ -1935,19 +2309,35 @@ kinetics = None, ) +entry( + index = 324, + label = "R7_SMSM_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 CS u0 {5,S} {7,D} +7 *3 S2d u0 {6,D} +""", + kinetics = None, +) + entry( index = 130, label = "R7_MMSR", group = """ -1 *1 [Cb,Cd] u1 {2,[B,D]} -2 *4 [Cbf,Cdd] u0 {1,[B,D]} {3,[B,D]} -3 *6 [Cb,Cd] u0 {2,[B,D]} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} +1 *1 [Cb,Cd] u1 {2,[B,D]} +2 *4 [Cbf,Cdd] u0 {1,[B,D]} {3,[B,D]} +3 *6 [Cb,Cd] u0 {2,[B,D]} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1957,13 +2347,13 @@ label = "R7_RSMM", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 [Cb,Cd] u0 {2,S} {4,[D,B]} -4 *7 [Cbf,Cdd] u0 {3,[D,B]} {5,[D,B]} -5 *5 [Cb,Cd] u0 {4,[D,B]} {6,S} -6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 [Cb,Cd] u0 {2,S} {4,[D,B]} +4 *7 [Cbf,Cdd] u0 {3,[D,B]} {5,[D,B]} +5 *5 [Cb,Cd] u0 {4,[D,B]} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1973,13 +2363,13 @@ label = "R7_SMMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cb,Cd] u0 {1,S} {3,[D,B]} -3 *6 [Cbf,Cdd] u0 {2,[D,B]} {4,[D,B]} -4 *7 [Cb,Cd] u0 {3,[D,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cb,Cd] u0 {1,S} {3,[D,B]} +3 *6 [Cbf,Cdd] u0 {2,[D,B]} {4,[D,B]} +4 *7 [Cb,Cd] u0 {3,[D,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {6,[D,T]} """, kinetics = None, ) @@ -1989,14 +2379,14 @@ label = "R8", 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 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H ux {5,[S,D,T,B]} {7,S} -7 *2 [Cd,Ct,CO,N] u0 {6,S} {8,[D,T]} -8 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {7,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *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 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *5 R!H ux {5,[S,D,T,B]} {7,S} +7 *2 [Cd,Ct,CO,CS,N] u0 {6,S} {8,[D,T]} +8 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {7,[D,T]} """, kinetics = None, ) @@ -2006,15 +2396,15 @@ label = "R9", 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 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *5 R!H ux {6,[S,D,T,B]} {8,S} -8 *2 [Cd,Ct,CO,N] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {8,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *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 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *5 R!H ux {6,[S,D,T,B]} {8,S} +8 *2 [Cd,Ct,CO,CS,N] u0 {7,S} {9,[D,T]} +9 *3 [Cd,Ct,Od,S2d,Cdd,N] u0 {8,[D,T]} """, kinetics = None, ) @@ -2062,11 +2452,11 @@ label = "doublebond_intra_2H_secNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cs,O] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -2076,11 +2466,11 @@ label = "doublebond_intra_2H_secDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -2090,10 +2480,10 @@ label = "doublebond_intra_HNd", group = """ -1 *2 Cd u0 {2,D} -2 *3 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O] u0 {2,S} +1 *2 Cd u0 {2,D} +2 *3 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -2103,11 +2493,11 @@ label = "doublebond_intra_HNd_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 [Cs,O] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -2117,11 +2507,11 @@ label = "doublebond_intra_HNd_secNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cs,O] u0 {1,S} -4 H u0 {2,S} -5 [Cs,O] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -2131,11 +2521,11 @@ label = "doublebond_intra_HNd_secDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {2,S} -5 [Cs,O] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -2145,10 +2535,10 @@ label = "doublebond_intra_HDe", group = """ -1 *2 Cd u0 {2,D} -2 *3 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} +2 *3 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2158,11 +2548,11 @@ label = "doublebond_intra_HDe_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2200,11 +2590,11 @@ label = "doublebond_intra_HDe_secNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cs,O] u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2214,11 +2604,11 @@ label = "doublebond_intra_HDe_secDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2228,10 +2618,10 @@ label = "doublebond_intra_NdNd", group = """ -1 *2 Cd u0 {2,D} -2 *3 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O] u0 {2,S} -4 [Cs,O] u0 {2,S} +1 *2 Cd u0 {2,D} +2 *3 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -2241,11 +2631,11 @@ label = "doublebond_intra_NdNd_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O] u0 {2,S} -5 [Cs,O] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -2255,11 +2645,11 @@ label = "doublebond_intra_NdNd_secNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {2,S} -5 [Cs,O] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -2269,11 +2659,11 @@ label = "doublebond_intra_NdNd_secDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O] u0 {2,S} -5 [Cs,O] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -2283,10 +2673,10 @@ label = "doublebond_intra_NdDe", group = """ -1 *2 Cd u0 {2,D} -2 *3 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} +2 *3 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2296,11 +2686,11 @@ label = "doublebond_intra_NdDe_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2310,11 +2700,11 @@ label = "doublebond_intra_NdCd_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O] u0 {2,S} -5 Cd u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 Cd u0 {2,S} """, kinetics = None, ) @@ -2324,11 +2714,11 @@ label = "doublebond_intra_NdCt_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O] u0 {2,S} -5 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 Ct u0 {2,S} """, kinetics = None, ) @@ -2338,11 +2728,11 @@ label = "doublebond_intra_NdDe_secNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2352,11 +2742,11 @@ label = "doublebond_intra_NdDe_secDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2366,10 +2756,10 @@ label = "doublebond_intra_DeDe", group = """ -1 *2 Cd u0 {2,D} -2 *3 Cd u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} +2 *3 Cd u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2379,11 +2769,11 @@ label = "doublebond_intra_DeDe_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2393,11 +2783,11 @@ label = "doublebond_intra_DeDe_secNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2407,11 +2797,11 @@ label = "doublebond_intra_DeDe_secDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2444,9 +2834,9 @@ label = "triplebond_intra_Nd", group = """ -1 *2 Ct u0 {2,T} -2 *3 Ct u0 {1,T} {3,S} -3 [Cs,O] u0 {2,S} +1 *2 Ct u0 {2,T} +2 *3 Ct u0 {1,T} {3,S} +3 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -2456,9 +2846,9 @@ label = "triplebond_intra_De", group = """ -1 *2 Ct u0 {2,T} -2 *3 Ct u0 {1,T} {3,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} +1 *2 Ct u0 {2,T} +2 *3 Ct u0 {1,T} {3,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2491,8 +2881,8 @@ label = "carbonylbond_intra_Nd", group = """ -1 *2 CO u0 {2,D} {3,S} -2 *3 Od u0 {1,D} +1 *2 CO u0 {2,D} {3,S} +2 *3 Od u0 {1,D} 3 [Cs,O,S] u0 {1,S} """, kinetics = None, @@ -2503,9 +2893,9 @@ label = "carbonylbond_intra_De", group = """ -1 *2 CO u0 {2,D} {3,S} -2 *3 Od u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 CO u0 {2,D} {3,S} +2 *3 Od u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2537,8 +2927,8 @@ label = "radadd_intra_csHNd", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} 3 [Cs,O,S] u0 {1,S} """, kinetics = None, @@ -2549,9 +2939,9 @@ label = "radadd_intra_csHDe", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2585,7 +2975,7 @@ label = "radadd_intra_csNdNd", group = """ -1 *1 Cs u1 {2,S} {3,S} +1 *1 Cs u1 {2,S} {3,S} 2 [Cs,O,S] u0 {1,S} 3 [Cs,O,S] u0 {1,S} """, @@ -2597,9 +2987,9 @@ label = "radadd_intra_csNdDe", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O,S] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2609,9 +2999,9 @@ label = "radadd_intra_csNdCd", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O] u0 {1,S} -3 Cd u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S] u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) @@ -2621,9 +3011,9 @@ label = "radadd_intra_csNdCt", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O] u0 {1,S} -3 Ct u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S] u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) @@ -2633,9 +3023,9 @@ label = "radadd_intra_csDeDe", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2687,7 +3077,7 @@ label = "radadd_intra_cdsingleNd", group = """ -1 *1 Cd u1 {2,S} +1 *1 Cd u1 {2,S} 2 [Cs,O,S] u0 {1,S} """, kinetics = None, @@ -2698,8 +3088,8 @@ label = "radadd_intra_cdsingleDe", group = """ -1 *1 Cd u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cd u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2745,37 +3135,45 @@ L4: R4_S_D L4: R4_S_T L4: R4_S_CO + L4: R4_S_CS L3: R4_D L4: R4_D_D L4: R4_D_T L4: R4_D_CO + L4: R4_D_CS L3: R4_T L4: R4_T_D L4: R4_T_T L4: R4_T_CO + L4: R4_T_CS L2: R5 L3: R5_SS L4: R5_SS_D L4: R5_SS_T L4: R5_SS_CO + L4: R5_SS_CS L3: R5_SM L4: R5_SD L5: R5_SD_D L5: R5_SD_T L5: R5_SD_CO + L5: R5_SD_CS L4: R5_ST L5: R5_ST_D L5: R5_ST_T L5: R5_ST_CO + L5: R5_ST_CS L3: R5_MS L4: R5_DS L5: R5_DS_D L5: R5_DS_T L5: R5_DS_CO + L5: R5_DS_CS L4: R5_TS L5: R5_TS_D L5: R5_TS_T L5: R5_TS_CO + L5: R5_TS_CS L3: R5_MM L2: R6 L3: R6_RSR @@ -2784,33 +3182,40 @@ L6: R6_SSS_D L6: R6_SSS_T L6: R6_SSS_CO + L6: R6_SSS_CS L5: R6_SSM L6: R6_SSM_D L6: R6_SSM_T L6: R6_SSM_CO + L6: R6_SSM_CS L4: R6_MSR L5: R6_DSR L6: R6_DSS L7: R6_DSS_D L7: R6_DSS_T L7: R6_DSS_CO + L7: R6_DSS_CS L6: R6_DSM L7: R6_DSM_D L7: R6_DSM_T L7: R6_DSM_CO + L7: R6_DSM_CS L5: R6_TSR L6: R6_TSS L7: R6_TSS_D L7: R6_TSS_T L7: R6_TSS_CO + L7: R6_TSS_CS L6: R6_TSM L7: R6_TSM_D L7: R6_TSM_T L7: R6_TSM_CO + L7: R6_TSM_CS L3: R6_SMS L4: R6_SMS_D L4: R6_SMS_T L4: R6_SMS_CO + L4: R6_SMS_CS L3: R6_SMM L2: R7plus L3: R7 @@ -2820,52 +3225,63 @@ L7: R7_SSSS_D L7: R7_SSSS_T L7: R7_SSSS_CO + L7: R7_SSSS_CS L6: R7_SSSM L7: R7_SSSM_D L7: R7_SSSM_T L7: R7_SSSM_CO + L7: R7_SSSM_CS L5: R7_MSSR L6: R7_DSSR L7: R7_DSSS L8: R7_DSSS_D L8: R7_DSSS_T L8: R7_DSSS_CO + L8: R7_DSSS_CS L7: R7_DSSM L8: R7_DSSM_D L8: R7_DSSM_T L8: R7_DSSM_CO + L8: R7_DSSM_CS L6: R7_TSSR L7: R7_TSSS L8: R7_TSSS_D L8: R7_TSSS_T L8: R7_TSSS_CO + L8: R7_TSSS_CS L7: R7_TSSM L8: R7_TSSM_D L8: R7_TSSM_T L8: R7_TSSM_CO + L8: R7_TSSM_CS L4: R7_RSMS L5: R7_SSMS L6: R7_SSMS_D L6: R7_SSMS_T L6: R7_SSMS_CO + L6: R7_SSMS_CS L5: R7_MSMS L6: R7_DSMS L7: R7_DSMS_D L7: R7_DSMS_T L7: R7_DSMS_CO + L7: R7_DSMS_CS L6: R7_TSMS L7: R7_TSMS_D L7: R7_TSMS_T L7: R7_TSMS_CO + L7: R7_TSMS_CS L4: R7_SMSR L5: R7_SMSS L6: R7_SMSS_D L6: R7_SMSS_T L6: R7_SMSS_CO + L6: R7_SMSS_CS L5: R7_SMSM L6: R7_SMSM_D L6: R7_SMSM_T L6: R7_SMSM_CO + L6: R7_SMSM_CS L4: R7_MMSR L4: R7_RSMM L4: R7_SMMS diff --git a/input/kinetics/families/R_Addition_COm/groups.py b/input/kinetics/families/R_Addition_COm/groups.py index 928717eabd..9ea09ad674 100644 --- a/input/kinetics/families/R_Addition_COm/groups.py +++ b/input/kinetics/families/R_Addition_COm/groups.py @@ -100,7 +100,7 @@ group = """ 1 *2 O u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -151,6 +151,41 @@ kinetics = None, ) +entry( + index = 70, + label = "CS_rad", + group = +""" +1 *2 C u1 {2,D} +2 S u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 71, + label = "CS_pri_rad", + group = +""" +1 *2 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 72, + label = "CS_sec_rad", + group = +""" +1 *2 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 R!H u0 {1,S} +""", + kinetics = None, +) + entry( index = 13, label = "Cd_rad", @@ -192,9 +227,9 @@ label = "Cd_rad/NonDe", group = """ -1 *2 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cs,O] u0 {1,S} +1 *2 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -204,9 +239,9 @@ label = "Cd_rad/OneDe", group = """ -1 *2 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -375,6 +410,32 @@ kinetics = None, ) +entry( + index = 72, + label = "C_rad/H2/CS", + group = +""" +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 73, + label = "C_rad/H2/S", + group = +""" +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + entry( index = 30, label = "C_sec_rad", @@ -459,15 +520,54 @@ kinetics = None, ) +entry( + index = 74, + label = "C_rad/H/NonDeS", + group = +""" +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 75, + label = "C_rad/H/CsS", + group = +""" +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 76, + label = "C_rad/H/S2", + group = +""" +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [O,S] u0 {1,S} +""", + kinetics = None, +) + entry( index = 36, label = "C_rad/H/OneDe", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -477,10 +577,10 @@ label = "C_rad/H/OneDeC", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -490,10 +590,23 @@ label = "C_rad/H/OneDeO", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 O u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 77, + label = "C_rad/H/OneDeS", + group = +""" +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) @@ -503,10 +616,10 @@ label = "C_rad/H/TwoDe", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -530,9 +643,9 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cs,O] u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +2 [Cs,O,S] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -563,15 +676,28 @@ kinetics = None, ) +entry( + index = 78, + label = "C_rad/NDMustS", + group = +""" +1 *2 C u1 {2,S} {3,S} {4,S} +2 S u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + entry( index = 44, label = "C_rad/OneDe", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -581,10 +707,10 @@ label = "C_rad/OD_Cs2", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -594,10 +720,10 @@ label = "C_rad/ODMustO", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -607,10 +733,10 @@ label = "C_rad/TwoDe", group = """ -1 *2 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 [Cs,O] u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -620,10 +746,10 @@ label = "C_rad/TD_Cs", group = """ -1 *2 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 Cs u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -633,10 +759,10 @@ label = "C_rad/TDMustO", group = """ -1 *2 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 O u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) @@ -646,10 +772,10 @@ label = "C_rad/ThreeDe", group = """ -1 *2 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 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -702,8 +828,8 @@ label = "S_rad/OneDe", group = """ -1 *2 S u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 S u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -718,10 +844,18 @@ L3: O_sec_rad L4: O_rad/NonDe L4: O_rad/OneDe + L2: S_rad + L3: S_pri_rad + L3: S_sec_rad + L4: S_rad/NonDe + L4: S_rad/OneDe L2: Ct_rad L2: CO_rad L3: CO_pri_rad L3: CO_sec_rad + L2: CS_rad + L3: CS_pri_rad + L3: CS_sec_rad L2: Cd_rad L3: Cd_pri_rad L3: Cd_sec_rad @@ -739,20 +873,27 @@ L4: C_rad/H2/Cb L4: C_rad/H2/CO L4: C_rad/H2/O + L4: C_rad/H2/CS + L4: C_rad/H2/S L3: C_sec_rad L4: C_rad/H/NonDeC L5: CH(CH3)2 L4: C_rad/H/NonDeO L5: C_rad/H/CsO L5: C_rad/H/O2 + L4: C_rad/H/NonDeS + L5: C_rad/H/CsS + L5: C_rad/H/S2 L4: C_rad/H/OneDe L5: C_rad/H/OneDeC L5: C_rad/H/OneDeO + L5: C_rad/H/OneDeS L4: C_rad/H/TwoDe L3: C_ter_rad L4: C_rad/NonDeC L5: C_rad/Cs3 L5: C_rad/NDMustO + L5: C_rad/NDMustS L4: C_rad/OneDe L5: C_rad/OD_Cs2 L5: C_rad/ODMustO @@ -760,11 +901,6 @@ L5: C_rad/TD_Cs L5: C_rad/TDMustO L4: C_rad/ThreeDe - L2: S_rad - L3: S_pri_rad - L3: S_sec_rad - L4: S_rad/NonDe - L4: S_rad/OneDe """ ) @@ -772,8 +908,8 @@ label = "O2_birad", group = """ -1 *2 O u1 {2,S} -2 O u1 {1,S} +1 *2 O u1 p2 {2,S} +2 O u1 p2 {1,S} """, shortDesc = u"""""", longDesc = diff --git a/input/kinetics/families/R_Addition_CSm/groups.py b/input/kinetics/families/R_Addition_CSm/groups.py index 5abd8581c3..2c95cb6c5e 100644 --- a/input/kinetics/families/R_Addition_CSm/groups.py +++ b/input/kinetics/families/R_Addition_CSm/groups.py @@ -89,7 +89,7 @@ group = """ 1 *2 O u1 {2,S} -2 [Cs,O] u0 {1,S} +2 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -100,7 +100,7 @@ group = """ 1 *2 O u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -151,6 +151,41 @@ kinetics = None, ) +entry( + index = 70, + label = "CS_rad", + group = +""" +1 *2 C u1 {2,D} +2 S u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 71, + label = "CS_pri_rad", + group = +""" +1 *2 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 72, + label = "CS_sec_rad", + group = +""" +1 *2 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 R!H u0 {1,S} +""", + kinetics = None, +) + entry( index = 13, label = "Cd_rad", @@ -192,9 +227,9 @@ label = "Cd_rad/NonDe", group = """ -1 *2 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cs,O] u0 {1,S} +1 *2 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -204,9 +239,9 @@ label = "Cd_rad/OneDe", group = """ -1 *2 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -375,6 +410,32 @@ kinetics = None, ) +entry( + index = 72, + label = "C_rad/H2/CS", + group = +""" +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 73, + label = "C_rad/H2/S", + group = +""" +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + entry( index = 30, label = "C_sec_rad", @@ -459,15 +520,54 @@ kinetics = None, ) +entry( + index = 74, + label = "C_rad/H/NonDeS", + group = +""" +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 75, + label = "C_rad/H/CsS", + group = +""" +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 76, + label = "C_rad/H/S2", + group = +""" +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [O,S] u0 {1,S} +""", + kinetics = None, +) + entry( index = 36, label = "C_rad/H/OneDe", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -477,10 +577,10 @@ label = "C_rad/H/OneDeC", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -490,10 +590,23 @@ label = "C_rad/H/OneDeO", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 O u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 77, + label = "C_rad/H/OneDeS", + group = +""" +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) @@ -503,10 +616,10 @@ label = "C_rad/H/TwoDe", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -530,9 +643,9 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cs,O] u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +2 [Cs,O,S] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -563,15 +676,28 @@ kinetics = None, ) +entry( + index = 78, + label = "C_rad/NDMustS", + group = +""" +1 *2 C u1 {2,S} {3,S} {4,S} +2 S u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + entry( index = 44, label = "C_rad/OneDe", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -581,10 +707,10 @@ label = "C_rad/OD_Cs2", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -594,10 +720,10 @@ label = "C_rad/ODMustO", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -607,10 +733,10 @@ label = "C_rad/TwoDe", group = """ -1 *2 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 [Cs,O] u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -620,10 +746,10 @@ label = "C_rad/TD_Cs", group = """ -1 *2 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 Cs u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -633,10 +759,10 @@ label = "C_rad/TDMustO", group = """ -1 *2 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 O u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) @@ -646,10 +772,64 @@ label = "C_rad/ThreeDe", group = """ -1 *2 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 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 51, + label = "S_rad", + group = +""" +1 *2 S u1 +""", + kinetics = None, +) + +entry( + index = 52, + label = "S_pri_rad", + group = +""" +1 *2 S u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 53, + label = "S_sec_rad", + group = +""" +1 *2 S u1 {2,S} +2 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 54, + label = "S_rad/NonDe", + group = +""" +1 *2 S u1 {2,S} +2 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 55, + label = "S_rad/OneDe", + group = +""" +1 *2 S u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -664,10 +844,18 @@ L3: O_sec_rad L4: O_rad/NonDe L4: O_rad/OneDe + L2: S_rad + L3: S_pri_rad + L3: S_sec_rad + L4: S_rad/NonDe + L4: S_rad/OneDe L2: Ct_rad L2: CO_rad L3: CO_pri_rad L3: CO_sec_rad + L2: CS_rad + L3: CS_pri_rad + L3: CS_sec_rad L2: Cd_rad L3: Cd_pri_rad L3: Cd_sec_rad @@ -685,20 +873,27 @@ L4: C_rad/H2/Cb L4: C_rad/H2/CO L4: C_rad/H2/O + L4: C_rad/H2/CS + L4: C_rad/H2/S L3: C_sec_rad L4: C_rad/H/NonDeC L5: CH(CH3)2 L4: C_rad/H/NonDeO L5: C_rad/H/CsO L5: C_rad/H/O2 + L4: C_rad/H/NonDeS + L5: C_rad/H/CsS + L5: C_rad/H/S2 L4: C_rad/H/OneDe L5: C_rad/H/OneDeC L5: C_rad/H/OneDeO + L5: C_rad/H/OneDeS L4: C_rad/H/TwoDe L3: C_ter_rad L4: C_rad/NonDeC L5: C_rad/Cs3 L5: C_rad/NDMustO + L5: C_rad/NDMustS L4: C_rad/OneDe L5: C_rad/OD_Cs2 L5: C_rad/ODMustO diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py index bcfe13dc62..0b057a3a70 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py @@ -135,7 +135,7 @@ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 Od u0 {1,D} 3 H u0 {1,S} -4 [Cs,Os,Ss] u0 {1,S} +4 [Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -199,8 +199,8 @@ """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 Od u0 {1,D} -3 [Cs,Os,Ss] u0 {1,S} -4 [Cs,Os,Ss] u0 {1,S} +3 [Cs,Os,S2s] u0 {1,S} +4 [Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -225,7 +225,7 @@ """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 Od u0 {1,D} -3 [Cs,Os,Ss] u0 {1,S} +3 [Cs,Os,S2s] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, @@ -276,8 +276,8 @@ group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Sd u0 {1,D} -3 R!H u0 {1,D} +2 *2 S2d u0 p2 {1,D} +3 R!H u0 {1,D} """, kinetics = None, ) @@ -288,8 +288,8 @@ group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Sd u0 {1,D} -3 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} +3 S2d u0 p2 {1,D} """, kinetics = None, ) @@ -1856,10 +1856,10 @@ label = "Cds_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} -3 R ux {1,S} -4 R ux {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 R ux {1,S} +4 R ux {1,S} """, kinetics = None, ) @@ -1870,7 +1870,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -1883,7 +1883,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -1896,7 +1896,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -1909,7 +1909,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Os u0 {1,S} 4 H u0 {1,S} """, @@ -1922,7 +1922,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Os u0 {1,S} 4 Cs u0 {1,S} """, @@ -1935,8 +1935,8 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} -3 Ss u0 {1,S} +2 *2 S2d u0 p2 {1,D} +3 S2s u0 {1,S} 4 H u0 {1,S} """, kinetics = None, @@ -1948,8 +1948,8 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} -3 Ss u0 {1,S} +2 *2 S2d u0 p2 {1,D} +3 S2s u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, @@ -1960,10 +1960,10 @@ label = "Cds-OneDeH_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -4 H u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1973,10 +1973,10 @@ label = "Cds-CtH_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} -3 Ct u0 {1,S} -4 H u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1987,7 +1987,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Cb u0 {1,S} 4 H u0 {1,S} """, @@ -2000,7 +2000,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 CO u0 {1,S} 4 H u0 {1,S} """, @@ -2013,7 +2013,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Cd u0 {1,S} {5,D} 4 H u0 {1,S} 5 C u0 {3,D} @@ -2027,7 +2027,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 CS u0 {1,S} 4 H u0 {1,S} """, @@ -2039,10 +2039,10 @@ label = "Cds-OneDeCs_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -4 Cs u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -2052,10 +2052,10 @@ label = "Cds-CtCs_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -2066,7 +2066,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} """, @@ -2079,7 +2079,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 CO u0 {1,S} 4 Cs u0 {1,S} """, @@ -2092,7 +2092,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Cd u0 {1,S} {5,D} 4 Cs u0 {1,S} 5 C u0 {3,D} @@ -2106,7 +2106,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 CS u0 {1,S} 4 Cs u0 {1,S} """, @@ -2118,10 +2118,10 @@ label = "Cds-TwoDe_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) @@ -2132,7 +2132,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} """, @@ -2145,7 +2145,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Ct u0 {1,S} 4 Cb u0 {1,S} """, @@ -2158,7 +2158,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Ct u0 {1,S} 4 CO u0 {1,S} """, @@ -2171,7 +2171,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} """, @@ -2184,7 +2184,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Cb u0 {1,S} 4 CO u0 {1,S} """, @@ -2197,7 +2197,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 CO u0 {1,S} 4 CO u0 {1,S} """, @@ -2210,7 +2210,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Cd u0 {1,S} {5,D} 4 Ct u0 {1,S} 5 C u0 {3,D} @@ -2224,7 +2224,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Cd u0 {1,S} {5,D} 4 Cb u0 {1,S} 5 C u0 {3,D} @@ -2238,7 +2238,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Cd u0 {1,S} {5,D} 4 CO u0 {1,S} 5 C u0 {3,D} @@ -2252,7 +2252,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Ct u0 {1,S} 4 CS u0 {1,S} """, @@ -2265,7 +2265,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Cb u0 {1,S} 4 CS u0 {1,S} """, @@ -2278,7 +2278,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 CO u0 {1,S} 4 CS u0 {1,S} """, @@ -2291,7 +2291,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,S} {6,D} 5 C u0 {3,D} @@ -2306,7 +2306,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 Cd u0 {1,S} {5,D} 4 CS u0 {1,S} 5 C u0 {3,D} @@ -2320,7 +2320,7 @@ group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} +2 *2 S2d u0 p2 {1,D} 3 CS u0 {1,S} 4 CS u0 {1,S} """, @@ -2370,7 +2370,7 @@ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 N3d u0 {1,D} 3 H u0 {1,S} -4 [Cs,Os,N3s,N5s,Ss] u0 {1,S} +4 [Cs,Os,N3s,N5s,S2s] u0 {1,S} """, kinetics = None, ) @@ -2382,8 +2382,8 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 N3d u0 {1,D} -3 [Cs,Os,N3s,N5s,Ss] u0 {1,S} -4 [Cs,Os,N3s,N5s,Ss] u0 {1,S} +3 [Cs,Os,N3s,N5s,S2s] u0 {1,S} +4 [Cs,Os,N3s,N5s,S2s] u0 {1,S} """, kinetics = None, ) @@ -2551,7 +2551,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 H u0 {2,S} """, kinetics = None, @@ -2566,7 +2566,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cs u0 {2,S} """, kinetics = None, @@ -2581,7 +2581,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Os u0 {2,S} """, kinetics = None, @@ -2596,8 +2596,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} -6 Ss u0 {2,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) @@ -2611,7 +2611,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} +5 [H,Cs,Os,S2s] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -2899,7 +2899,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -2914,7 +2914,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Ct u0 {2,S} """, kinetics = None, @@ -2929,7 +2929,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, @@ -2944,7 +2944,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, @@ -2959,7 +2959,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cd u0 {2,S} {7,D} 7 C u0 {6,D} """, @@ -2975,7 +2975,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, @@ -3357,7 +3357,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 H u0 {2,S} """, kinetics = None, @@ -3372,7 +3372,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cs u0 {2,S} """, kinetics = None, @@ -3387,7 +3387,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Os u0 {2,S} """, kinetics = None, @@ -3402,8 +3402,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} -6 Ss u0 {2,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) @@ -3417,7 +3417,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} +5 [H,Cs,Os,S2s] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -3705,7 +3705,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -3720,7 +3720,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Ct u0 {2,S} """, kinetics = None, @@ -3735,7 +3735,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, @@ -3750,7 +3750,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, @@ -3765,7 +3765,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cd u0 {2,S} {7,D} 7 C u0 {6,D} """, @@ -3781,7 +3781,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, @@ -4147,7 +4147,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 H u0 {2,S} """, kinetics = None, @@ -4162,7 +4162,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cs u0 {2,S} """, kinetics = None, @@ -4177,7 +4177,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Os u0 {2,S} """, kinetics = None, @@ -4192,8 +4192,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} -6 Ss u0 {2,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) @@ -4207,7 +4207,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} +5 [H,Cs,Os,S2s] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -4495,7 +4495,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -4510,7 +4510,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Ct u0 {2,S} """, kinetics = None, @@ -4525,7 +4525,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, @@ -4540,7 +4540,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, @@ -4555,7 +4555,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cd u0 {2,S} {7,D} 7 C u0 {6,D} """, @@ -4571,7 +4571,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, @@ -4830,7 +4830,7 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} @@ -4845,7 +4845,7 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 Cs u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} @@ -4860,8 +4860,8 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} """, @@ -4951,7 +4951,7 @@ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Os u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} """, @@ -4966,7 +4966,7 @@ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} +4 [H,Cs,Os,S2s] u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} """, @@ -5102,7 +5102,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 H u0 {2,S} """, kinetics = None, @@ -5117,7 +5117,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cs u0 {2,S} """, kinetics = None, @@ -5132,7 +5132,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Os u0 {2,S} """, kinetics = None, @@ -5147,8 +5147,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} -6 Ss u0 {2,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) @@ -5162,7 +5162,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} +5 [H,Cs,Os,S2s] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -5450,7 +5450,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -5465,7 +5465,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Ct u0 {2,S} """, kinetics = None, @@ -5480,7 +5480,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, @@ -5495,7 +5495,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, @@ -5510,7 +5510,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cd u0 {2,S} {7,D} 7 C u0 {6,D} """, @@ -5526,7 +5526,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, @@ -5892,7 +5892,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 H u0 {2,S} """, kinetics = None, @@ -5907,7 +5907,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cs u0 {2,S} """, kinetics = None, @@ -5922,7 +5922,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Os u0 {2,S} """, kinetics = None, @@ -5937,8 +5937,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} -6 Ss u0 {2,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) @@ -5952,7 +5952,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} +5 [H,Cs,Os,S2s] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -6240,7 +6240,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -6255,7 +6255,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Ct u0 {2,S} """, kinetics = None, @@ -6270,7 +6270,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, @@ -6285,7 +6285,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, @@ -6300,7 +6300,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cd u0 {2,S} {7,D} 7 C u0 {6,D} """, @@ -6316,7 +6316,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, @@ -6704,7 +6704,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 H u0 {2,S} 7 C u0 {3,D} """, @@ -6720,7 +6720,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cs u0 {2,S} 7 C u0 {3,D} """, @@ -6736,7 +6736,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Os u0 {2,S} 7 C u0 {3,D} """, @@ -6752,8 +6752,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Ss u0 {2,S} -6 Ss u0 {2,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} 7 C u0 {3,D} """, kinetics = None, @@ -7075,7 +7075,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} 7 C u0 {3,D} """, @@ -7091,7 +7091,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Ct u0 {2,S} 7 C u0 {3,D} """, @@ -7107,7 +7107,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cb u0 {2,S} 7 C u0 {3,D} """, @@ -7123,7 +7123,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CO u0 {2,S} 7 C u0 {3,D} """, @@ -7139,7 +7139,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cd u0 {2,S} {8,D} 7 C u0 {3,D} 8 C u0 {6,D} @@ -7156,7 +7156,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CS u0 {2,S} 7 C u0 {3,D} """, @@ -7569,7 +7569,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 H u0 {2,S} """, kinetics = None, @@ -7584,7 +7584,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cs u0 {2,S} """, kinetics = None, @@ -7599,7 +7599,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Os u0 {2,S} """, kinetics = None, @@ -7614,8 +7614,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} -6 Ss u0 {2,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) @@ -7629,7 +7629,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} +5 [H,Cs,Os,S2s] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -7917,7 +7917,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -7932,7 +7932,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Ct u0 {2,S} """, kinetics = None, @@ -7947,7 +7947,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, @@ -7962,7 +7962,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, @@ -7977,7 +7977,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cd u0 {2,S} {7,D} 7 C u0 {6,D} """, @@ -7993,7 +7993,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, @@ -8359,7 +8359,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 H u0 {2,S} """, kinetics = None, @@ -8374,7 +8374,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cs u0 {2,S} """, kinetics = None, @@ -8389,7 +8389,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Os u0 {2,S} """, kinetics = None, @@ -8404,8 +8404,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} -6 Ss u0 {2,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) @@ -8419,7 +8419,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} +5 [H,Cs,Os,S2s] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -8707,7 +8707,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -8722,7 +8722,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Ct u0 {2,S} """, kinetics = None, @@ -8737,7 +8737,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, @@ -8752,7 +8752,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, @@ -8767,7 +8767,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cd u0 {2,S} {7,D} 7 C u0 {6,D} """, @@ -8783,7 +8783,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, @@ -9171,7 +9171,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 H u0 {2,S} 7 C u0 {3,D} """, @@ -9187,7 +9187,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cs u0 {2,S} 7 C u0 {3,D} """, @@ -9203,7 +9203,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Os u0 {2,S} 7 C u0 {3,D} """, @@ -9219,8 +9219,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {2,S} -6 Ss u0 {2,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} 7 C u0 {3,D} """, kinetics = None, @@ -9542,7 +9542,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} 7 C u0 {3,D} """, @@ -9558,7 +9558,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Ct u0 {2,S} 7 C u0 {3,D} """, @@ -9574,7 +9574,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cb u0 {2,S} 7 C u0 {3,D} """, @@ -9590,7 +9590,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CO u0 {2,S} 7 C u0 {3,D} """, @@ -9606,7 +9606,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cd u0 {2,S} {8,D} 7 C u0 {3,D} 8 C u0 {6,D} @@ -9623,7 +9623,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CS u0 {2,S} 7 C u0 {3,D} """, @@ -9915,7 +9915,7 @@ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} """, @@ -9930,7 +9930,7 @@ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} """, @@ -9945,7 +9945,7 @@ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} """, @@ -9960,7 +9960,7 @@ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 CO u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} """, @@ -9975,7 +9975,7 @@ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} 7 C u0 {3,D} @@ -9991,7 +9991,7 @@ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 CS u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} """, @@ -10218,7 +10218,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 H u0 {2,S} """, kinetics = None, @@ -10233,7 +10233,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cs u0 {2,S} """, kinetics = None, @@ -10248,7 +10248,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Os u0 {2,S} """, kinetics = None, @@ -10263,8 +10263,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {2,S} -6 Ss u0 {2,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) @@ -10278,7 +10278,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} +5 [H,Cs,Os,S2s] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -10566,7 +10566,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, @@ -10581,7 +10581,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Ct u0 {2,S} """, kinetics = None, @@ -10596,7 +10596,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, @@ -10611,7 +10611,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, @@ -10626,7 +10626,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cd u0 {2,S} {7,D} 7 C u0 {6,D} """, @@ -10642,7 +10642,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, @@ -11090,7 +11090,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 H u0 {2,S} 7 C u0 {3,D} """, @@ -11106,7 +11106,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cs u0 {2,S} 7 C u0 {3,D} """, @@ -11122,7 +11122,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Os u0 {2,S} 7 C u0 {3,D} """, @@ -11138,8 +11138,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {2,S} -6 Ss u0 {2,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} 7 C u0 {3,D} """, kinetics = None, @@ -11154,7 +11154,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} +5 [H,Cs,Os,S2s] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} 7 C u0 {3,D} """, @@ -11461,7 +11461,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} 7 C u0 {3,D} """, @@ -11477,7 +11477,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Ct u0 {2,S} 7 C u0 {3,D} """, @@ -11493,7 +11493,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cb u0 {2,S} 7 C u0 {3,D} """, @@ -11509,7 +11509,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CO u0 {2,S} 7 C u0 {3,D} """, @@ -11525,7 +11525,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cd u0 {2,S} {8,D} 7 C u0 {3,D} 8 C u0 {6,D} @@ -11542,7 +11542,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CS u0 {2,S} 7 C u0 {3,D} """, @@ -12016,7 +12016,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 H u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} @@ -12033,7 +12033,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cs u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} @@ -12050,7 +12050,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Os u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} @@ -12067,8 +12067,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {2,S} -6 Ss u0 {2,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} """, @@ -12084,7 +12084,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 [H,Cs,Os,Ss] u0 {2,S} +5 [H,Cs,Os,S2s] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} @@ -12410,7 +12410,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} @@ -12427,7 +12427,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Ct u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} @@ -12444,7 +12444,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cb u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} @@ -12461,7 +12461,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CO u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} @@ -12478,7 +12478,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 Cd u0 {2,S} {9,D} 7 C u0 {3,D} 8 C u0 {4,D} @@ -12496,7 +12496,7 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {2,S} +5 S2s u0 {2,S} 6 CS u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} @@ -12866,7 +12866,7 @@ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 O u1 {1,S} -4 [Cs,Os,Ss,N3s,N5s] u0 {1,S} +4 [Cs,Os,S2s,N3s,N5s] u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} """, @@ -13404,7 +13404,7 @@ """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 N3t u0 {1,T} -3 [Cs,N3s,N5s,Os,Ss] u0 {1,S} +3 [Cs,N3s,N5s,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -13476,7 +13476,7 @@ """ 1 *1 Od u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cs,Os,Ss] u0 {2,S} +3 [Cs,Os,S2s] u0 {2,S} 4 H u0 {2,S} """, kinetics = None, @@ -13502,8 +13502,8 @@ """ 1 *1 Od u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cs,Os,Ss] u0 {2,S} -4 [Cs,Os,Ss] u0 {2,S} +3 [Cs,Os,S2s] u0 {2,S} +4 [Cs,Os,S2s] u0 {2,S} """, kinetics = None, ) @@ -13568,7 +13568,7 @@ 1 *1 Od u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} -4 [Cs,Os,Ss] u0 {2,S} +4 [Cs,Os,S2s] u0 {2,S} """, kinetics = None, ) @@ -13744,7 +13744,7 @@ """ 1 *1 N3d u0 {2,D} {5,S} 2 *2 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,Os,Ss,N3s,N5s] u0 {2,S} +3 [Cs,Os,S2s,N3s,N5s] u0 {2,S} 4 H u0 {2,S} 5 H u0 {1,S} """, @@ -13758,8 +13758,8 @@ """ 1 *1 N3d u0 {2,D} {5,S} 2 *2 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,Os,Ss,N3s,N5s] u0 {2,S} -4 [Cs,Os,Ss,N3s,N5s] u0 {2,S} +3 [Cs,Os,S2s,N3s,N5s] u0 {2,S} +4 [Cs,Os,S2s,N3s,N5s] u0 {2,S} 5 H u0 {1,S} """, kinetics = None, @@ -13774,7 +13774,7 @@ 2 *2 Cd u0 {1,D} {3,S} {4,S} 3 R!H u0 {2,S} 4 R!H u0 {2,S} -5 [Cs,N3s,N5s,Os,Ss] u0 {1,S} +5 [Cs,N3s,N5s,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -13834,7 +13834,7 @@ """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 Od u0 {1,D} -3 [Cs,N3s,Os,Ss] u0 {1,S} +3 [Cs,N3s,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -13906,7 +13906,7 @@ 1 *1 N3d u0 {2,D} {3,S} 2 *2 N3d u0 {1,D} {4,S} 3 H u0 {1,S} -4 [Cs,N3s,Os,Ss] u0 {2,S} +4 [Cs,N3s,Os,S2s] u0 {2,S} """, kinetics = None, ) @@ -13931,7 +13931,7 @@ """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 N3d u0 {1,D} -3 [Cs,N3s,Os,Ss] u0 {1,S} +3 [Cs,N3s,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -14007,7 +14007,7 @@ """ 1 *1 N3t u0 {2,T} 2 *2 Ct u0 {1,T} {3,S} -3 [Cs,N3s,N5s,Os,Ss] u0 {2,S} +3 [Cs,N3s,N5s,Os,S2s] u0 {2,S} """, kinetics = None, ) @@ -14051,8 +14051,8 @@ label = "Sd_R", group = """ -1 *1 Sd u0 {2,D} -2 *2 R!H u0 {1,D} +1 *1 S2d u0 p2 {2,D} +2 *2 R!H u0 {1,D} """, kinetics = None, ) @@ -14062,21 +14062,21 @@ label = "Sd_Cdd", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 Cdd u0 {1,D} {3,D} -3 R!H u0 {2,D} +3 R!H u0 {2,D} """, kinetics = None, ) entry( index = 880, - label = "Sd_Cdd-Sd", + label = "Sd_Cdd-S2d", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 Cdd u0 {1,D} {3,D} -3 Sd u0 {2,D} +3 S2d u0 p2 {2,D} """, kinetics = None, ) @@ -14086,7 +14086,7 @@ label = "Sd_Cd", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 R u0 {2,S} 4 R u0 {2,S} @@ -14099,7 +14099,7 @@ label = "Sd_Cds-HH", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 H u0 {2,S} @@ -14112,7 +14112,7 @@ label = "Sd_Cds-CsH", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cs u0 {2,S} 4 H u0 {2,S} @@ -14125,7 +14125,7 @@ label = "Sd_Cds-OsH", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Os u0 {2,S} 4 H u0 {2,S} @@ -14138,7 +14138,7 @@ label = "Sd_Cds-OsCs", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Os u0 {2,S} 4 Cs u0 {2,S} @@ -14151,7 +14151,7 @@ label = "Sd_Cds-CsCs", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cs u0 {2,S} 4 Cs u0 {2,S} @@ -14164,10 +14164,10 @@ label = "Sd_Cds-OneDeH", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} -4 H u0 {2,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -14177,7 +14177,7 @@ label = "Sd_Cds-CtH", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Ct u0 {2,S} 4 H u0 {2,S} @@ -14190,7 +14190,7 @@ label = "Sd_Cds-CbH", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cb u0 {2,S} 4 H u0 {2,S} @@ -14203,7 +14203,7 @@ label = "Sd_Cds-COH", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 CO u0 {2,S} 4 H u0 {2,S} @@ -14216,7 +14216,7 @@ label = "Sd_Cds-CdH", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cd u0 {2,S} {5,D} 4 H u0 {2,S} @@ -14230,7 +14230,7 @@ label = "Sd_Cds-C=SH", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 CS u0 {2,S} 4 H u0 {2,S} @@ -14243,10 +14243,10 @@ label = "Sd_Cds-OneDeCs", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} -4 Cs u0 {2,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) @@ -14256,7 +14256,7 @@ label = "Sd_Cds-CtCs", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Ct u0 {2,S} 4 Cs u0 {2,S} @@ -14269,7 +14269,7 @@ label = "Sd_Cds-CbCs", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cb u0 {2,S} 4 Cs u0 {2,S} @@ -14282,7 +14282,7 @@ label = "Sd_Cds-COCs", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 CO u0 {2,S} 4 Cs u0 {2,S} @@ -14295,7 +14295,7 @@ label = "Sd_Cds-CdCs", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cd u0 {2,S} {5,D} 4 Cs u0 {2,S} @@ -14309,7 +14309,7 @@ label = "Sd_Cds-C=SCs", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 CS u0 {2,S} 4 Cs u0 {2,S} @@ -14322,10 +14322,10 @@ label = "Sd_Cds-TwoDe", group = """ -1 *1 Sd u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -14335,7 +14335,7 @@ label = "Sd_Cds-CtCt", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Ct u0 {2,S} 4 Ct u0 {2,S} @@ -14348,7 +14348,7 @@ label = "Sd_Cds-CtCb", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Ct u0 {2,S} 4 Cb u0 {2,S} @@ -14361,7 +14361,7 @@ label = "Sd_Cds-CtCO", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Ct u0 {2,S} 4 CO u0 {2,S} @@ -14374,7 +14374,7 @@ label = "Sd_Cds-CbCb", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cb u0 {2,S} 4 Cb u0 {2,S} @@ -14387,7 +14387,7 @@ label = "Sd_Cds-CbCO", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cb u0 {2,S} 4 CO u0 {2,S} @@ -14400,7 +14400,7 @@ label = "Sd_Cds-COCO", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 CO u0 {2,S} 4 CO u0 {2,S} @@ -14413,7 +14413,7 @@ label = "Sd_Cds-CdCt", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cd u0 {2,S} {5,D} 4 Ct u0 {2,S} @@ -14427,7 +14427,7 @@ label = "Sd_Cds-CdCb", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cd u0 {2,S} {5,D} 4 Cb u0 {2,S} @@ -14441,7 +14441,7 @@ label = "Sd_Cds-CdCO", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cd u0 {2,S} {5,D} 4 CO u0 {2,S} @@ -14455,7 +14455,7 @@ label = "Sd_Cds-CtC=S", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Ct u0 {2,S} 4 CS u0 {2,S} @@ -14468,7 +14468,7 @@ label = "Sd_Cds-CbC=S", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cb u0 {2,S} 4 CS u0 {2,S} @@ -14481,7 +14481,7 @@ label = "Sd_Cds-COC=S", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 CO u0 {2,S} 4 CS u0 {2,S} @@ -14494,7 +14494,7 @@ label = "Sd_Cds-CdCd", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cd u0 {2,S} {5,D} 4 Cd u0 {2,S} {6,D} @@ -14509,7 +14509,7 @@ label = "Sd_Cds-CdC=S", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cd u0 {2,S} {5,D} 4 CS u0 {2,S} @@ -14523,7 +14523,7 @@ label = "Sd_Cds-C=SC=S", group = """ -1 *1 Sd u0 {2,D} +1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} 3 CS u0 {2,S} 4 CS u0 {2,S} @@ -14684,11 +14684,11 @@ entry( index = 927, - label = "C=SJ-Ss", + label = "C=SJ-S2s", group = """ 1 *3 CS u1 p0 {2,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} """, kinetics = None, ) @@ -14759,7 +14759,7 @@ """ 1 *3 C u1 p0 {2,D} {3,S} 2 O u0 {1,D} -3 [Cs,Ss,N3s,N5s,Os] u0 {1,S} +3 [Cs,S2s,N3s,N5s,Os] u0 {1,S} """, kinetics = None, ) @@ -14925,7 +14925,7 @@ group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -14938,7 +14938,7 @@ group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -14951,7 +14951,7 @@ group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -14964,8 +14964,8 @@ group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, kinetics = None, @@ -14977,8 +14977,8 @@ group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, @@ -14990,9 +14990,9 @@ group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) @@ -15030,8 +15030,8 @@ """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -3 [H,Cs,Os,Ss,N3s,N5s] u0 {1,S} -4 [H,Cs,Os,Ss,N3s,N5s] u0 {1,S} +3 [H,Cs,Os,S2s,N3s,N5s] u0 {1,S} +4 [H,Cs,Os,S2s,N3s,N5s] u0 {1,S} """, kinetics = None, ) @@ -15214,7 +15214,7 @@ """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, kinetics = None, @@ -15319,7 +15319,7 @@ """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, @@ -15346,7 +15346,7 @@ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} 3 Os u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) @@ -15358,8 +15358,8 @@ """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) @@ -15398,7 +15398,7 @@ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} +4 [H,Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -15852,7 +15852,7 @@ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) @@ -15983,12 +15983,12 @@ entry( index = 1022, - label = "CdsJ-Ss", + label = "CdsJ-S2s", group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 C u0 {1,D} {4,S} {5,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 R u0 {2,S} 5 R u0 {2,S} """, @@ -16059,7 +16059,7 @@ group = """ 1 *3 O u1 {2,S} -2 [Cs,Os,Ss,N3s,N5s] u0 {1,S} +2 [Cs,Os,S2s,N3s,N5s] u0 {1,S} """, kinetics = None, ) @@ -16070,7 +16070,7 @@ group = """ 1 *3 O u1 {2,S} -2 [Cs,Os,Ss] u0 {1,S} +2 [Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -16169,7 +16169,7 @@ label = "SJ", group = """ -1 *3 S u1 +1 *3 S u1 px """, kinetics = None, ) @@ -16179,8 +16179,8 @@ label = "SsJ", group = """ -1 *3 Ss u1 {2,S} -2 R u0 {1,S} +1 *3 S2s u1 p2 {2,S} +2 R u0 {1,S} """, kinetics = None, ) @@ -16190,8 +16190,8 @@ label = "SsJ-H", group = """ -1 *3 Ss u1 {2,S} -2 H u0 {1,S} +1 *3 S2s u1 p2 {2,S} +2 H u0 {1,S} """, kinetics = None, ) @@ -16201,19 +16201,19 @@ label = "SsJ-Cs", group = """ -1 *3 Ss u1 {2,S} -2 Cs u0 {1,S} +1 *3 S2s u1 p2 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( index = 1041, - label = "SsJ-Ss", + label = "SsJ-S2s", group = """ -1 *3 Ss u1 {2,S} -2 Ss u0 {1,S} +1 *3 S2s u1 p2 {2,S} +2 S2s u0 p2 {1,S} """, kinetics = None, ) @@ -16223,8 +16223,8 @@ label = "SsJ-OneDe", group = """ -1 *3 Ss u1 {2,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +1 *3 S2s u1 p2 {2,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) @@ -16234,8 +16234,8 @@ label = "SsJ-Ct", group = """ -1 *3 Ss u1 {2,S} -2 Ct u0 {1,S} +1 *3 S2s u1 p2 {2,S} +2 Ct u0 {1,S} """, kinetics = None, ) @@ -16245,8 +16245,8 @@ label = "SsJ-Cb", group = """ -1 *3 Ss u1 {2,S} -2 Cb u0 {1,S} +1 *3 S2s u1 p2 {2,S} +2 Cb u0 {1,S} """, kinetics = None, ) @@ -16256,8 +16256,8 @@ label = "SsJ-CO", group = """ -1 *3 Ss u1 {2,S} -2 CO u0 {1,S} +1 *3 S2s u1 p2 {2,S} +2 CO u0 {1,S} """, kinetics = None, ) @@ -16267,9 +16267,9 @@ label = "SsJ-Cd", group = """ -1 *3 Ss u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 *3 S2s u1 p2 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) @@ -16279,8 +16279,8 @@ label = "SsJ-C=S", group = """ -1 *3 Ss u1 {2,S} -2 CS u0 {1,S} +1 *3 S2s u1 p2 {2,S} +2 CS u0 {1,S} """, kinetics = None, ) @@ -16333,7 +16333,7 @@ group = """ 1 *3 N3s u1 {2,S} {3,S} -2 [Os,Ss,N3s,N5s,Cs] u0 {1,S} +2 [Os,S2s,N3s,N5s,Cs] u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -16381,8 +16381,8 @@ group = """ 1 *3 N3s u1 {2,S} {3,S} -2 [Os,Cs,N3s,N5s,Ss] u0 {1,S} -3 [Os,Cs,N3s,N5s,Ss] u0 {1,S} +2 [Os,Cs,N3s,N5s,S2s] u0 {1,S} +3 [Os,Cs,N3s,N5s,S2s] u0 {1,S} """, kinetics = None, ) @@ -17550,7 +17550,7 @@ L3: N5t_R L2: Sd_R L3: Sd_Cdd - L4: Sd_Cdd-Sd + L4: Sd_Cdd-S2d L3: Sd_Cd L4: Sd_Cds-HH L4: Sd_Cds-CsH @@ -17614,7 +17614,7 @@ L4: C=SJ-Cb L4: C=SJ-CO L4: C=SJ-Os - L4: C=SJ-Ss + L4: C=SJ-S2s L4: C=SJ-Cd L4: C=SJ-C=S L3: CO_rad @@ -17713,7 +17713,7 @@ L4: CdsJ-Cb L4: CdsJ-CO L4: CdsJ-Os - L4: CdsJ-Ss + L4: CdsJ-S2s L4: CdsJ-Cd L4: CdsJ-C=S L2: OJ @@ -17733,7 +17733,7 @@ L3: SsJ L4: SsJ-H L4: SsJ-Cs - L4: SsJ-Ss + L4: SsJ-S2s L4: SsJ-OneDe L5: SsJ-Ct L5: SsJ-Cb diff --git a/input/kinetics/families/R_Addition_MultipleBond/rules.py b/input/kinetics/families/R_Addition_MultipleBond/rules.py index d6170b6ebf..569ee69b25 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/rules.py +++ b/input/kinetics/families/R_Addition_MultipleBond/rules.py @@ -38236,7 +38236,7 @@ entry( index = 2516, - label = "Cds-HH_Sd;SsJ-Ss", + label = "Cds-HH_Sd;SsJ-S2s", kinetics = ArrheniusEP( A = (31.9, 'cm^3/(mol*s)'), n = 3, @@ -38386,7 +38386,7 @@ entry( index = 2539, - label = "Sd_Cds-HH;SsJ-Ss", + label = "Sd_Cds-HH;SsJ-S2s", kinetics = ArrheniusEP( A = (13.4, 'cm^3/(mol*s)'), n = 3.3, @@ -38491,7 +38491,7 @@ entry( index = 2549, - label = "Cds-HH_Cds-HH;SsJ-Ss", + label = "Cds-HH_Cds-HH;SsJ-S2s", kinetics = ArrheniusEP( A = (4.21, 'cm^3/(mol*s)'), n = 3.3, diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index 3a14f4f8e5..3401ac2e1a 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -2408,4 +2408,77 @@ multiplicity 2 4 N u0 p1 c0 {1,S} {5,S} {6,S} 5 H u0 p0 c0 {4,S} 6 H u0 p0 c0 {4,S} + +OH +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +HNCN +multiplicity 2 +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 N u1 p1 c0 {2,D} +4 H u0 p0 c0 {1,S} + +NCOHNH +multiplicity 3 +1 *2 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *3 O u0 p2 c0 {3,S} {6,S} +5 N u1 p1 c0 {3,D} +6 H u0 p0 c0 {4,S} + +N2 +1 *1 N u0 p1 c0 {2,T} +2 *2 N u0 p1 c0 {1,T} + +NNH +multiplicity 2 +1 *2 N u1 p1 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} + +HNO +1 *1 N u0 p1 c0 {2,D} {3,S} +2 *2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} + +N2H3O_a +multiplicity 2 +1 *3 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {6,S} +3 *2 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +N2H3O_b +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {6,S} +3 *2 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {2,S} + +NH2NO +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 N u0 p1 c0 {1,S} {3,D} +3 *2 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +SO2 +1 *2 S u0 p1 c0 {2,D} {3,D} +2 *1 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +HOSO +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index e683d81793..68a90eb1bf 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -1200,10 +1200,10 @@ degeneracy = 1, kinetics = Arrhenius(A=(3.141e+07, 's^-1'), n=1.767, Ea=(3729, 'cal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""CBS-QB3""", + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", longDesc = u""" -Ethylamine paper +CBS-QB3 """, ) @@ -1213,10 +1213,10 @@ degeneracy = 1, kinetics = Arrhenius(A=(1.228e+03, 's^-1'), n=2.756, Ea=(1658, 'cal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""CBS-QB3""", + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", longDesc = u""" -Ethylamine paper +CBS-QB3 """, ) @@ -1226,10 +1226,79 @@ degeneracy = 1, kinetics = Arrhenius(A=(1.475e+08, 's^-1'), n=1.674, Ea=(2295, 'cal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""CBS-QB3""", + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", longDesc = u""" -Ethylamine paper +CBS-QB3 +""", +) + +entry( + index = 76, + label = "N2 + H <=> NNH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.6e+15, 'cm^3/(mol*s)'), n=-0.64, Ea=(15333, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (25000, 'K')), + rank = 2, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + longDesc = +u""" +P.J.S.B. Caridade, S.P.J. Rodrigues, F. Sousa, A.J.C. Varandas, J. Phys. Chem. A ,2005, 109, 2356-2363, doi: 10.1021/jp045102g +Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC +method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set. +The paper reports a HO-RR rate, and a sum-over-states rate (where vib-rot aren't assumed to be independent). +The sum-over-states rate was taken here. +""", +) + +entry( + index = 77, + label = "N2H3O_a <=> NH2 + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(9.12e+33, 's^-1'), n=-6.68, Ea=(35217, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), + rank = 2, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + longDesc = +u""" +P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 +p. 284 +P = 1 atm +calculations done at the CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) level of theoty +""", +) + +entry( + index = 78, + label = "N2H3O_b <=> NH2NO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.57e+34, 's^-1'), n=-6.63, Ea=(44953, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), + rank = 2, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + longDesc = +u""" +P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 +p. 284 +P = 1 atm +calculations done at the CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) level of theoty +""", +) + +entry( + index = 79, + label = "SO2 + H <=> HOSO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.37e+08, 'cm^3/(mol*s)'), n=1.63, Ea=(7339, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (1700, 'K')), + rank = 1, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + longDesc = +u""" +M.A. Blitz, K.J. Hughes, M.J. Pilling, S.H. Robertson, J. Phys. Chem. A, 2006, 110(9), 2996–3009, doi: 10.1021/jp054722u +As reported by Gimenez-Lopez, M. Martinez, A. Millera, R. Bilbao, M.U. Alzueta, Comb. Flame 2011, 158(1), 48-56, doi: 10.1016/j.combustflame.2010.07.017 + +Originally a Troe expression was given, only k_inf was taken here: +kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.37e+08, 'cm^3/(mol*s)'), n=1.63, Ea=(7339, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (1700, 'K')), + arrheniusLow = Arrhenius(A=(1.85e+37, 'cm^6/(mol^2*s)'), n=-6.14, Ea=(11075, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (1700, 'K')), + alpha=0.283, T3=(272, 'K'), T1=(3995, 'K'), efficiencies={'O=S=O': 10, 'O': 10, 'O=C=O': 2.5}), """, ) diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index ba0238e2f2..8f625795de 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -42,17 +42,17 @@ label = "S_rad", group = """ -1 * S u1 +1 * S u1 px """, kinetics = None, ) entry( index = 4, - label = "SJ", + label = "S2sJ", group = """ -1 * Ss u1 +1 * S2s u1 p2 """, kinetics = None, ) @@ -62,8 +62,8 @@ label = "SsJ-H", group = """ -1 * Ss u1 {2,S} -2 H u0 {1,S} +1 * S2s u1 p2 {2,S} +2 H u0 {1,S} """, kinetics = None, ) @@ -73,8 +73,8 @@ label = "SsJ-C", group = """ -1 * Ss u1 {2,S} -2 C u0 {1,S} +1 * S2s u1 p2 {2,S} +2 C u0 {1,S} """, kinetics = None, ) @@ -84,8 +84,8 @@ label = "SsJ-Cs", group = """ -1 * Ss u1 {2,S} -2 Cs u0 {1,S} +1 * S2s u1 p2 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) @@ -95,8 +95,8 @@ label = "SsJ-Ct", group = """ -1 * Ss u1 {2,S} -2 Ct u0 {1,S} +1 * S2s u1 p2 {2,S} +2 Ct u0 {1,S} """, kinetics = None, ) @@ -106,8 +106,8 @@ label = "SsJ-Cb", group = """ -1 * Ss u1 {2,S} -2 Cb u0 {1,S} +1 * S2s u1 p2 {2,S} +2 Cb u0 {1,S} """, kinetics = None, ) @@ -117,9 +117,9 @@ label = "SsJ-Cd", group = """ -1 * Ss u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 * S2s u1 p2 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) @@ -129,19 +129,19 @@ label = "SsJ-C=S", group = """ -1 * Ss u1 {2,S} -2 CS u0 {1,S} +1 * S2s u1 p2 {2,S} +2 CS u0 {1,S} """, kinetics = None, ) entry( index = 12, - label = "SsJ-Ss", + label = "SsJ-S2s", group = """ -1 * Ss u1 {2,S} -2 Ss u0 {1,S} +1 * S2s u1 p2 {2,S} +2 S2s u0 p2 {1,S} """, kinetics = None, ) @@ -151,14 +151,25 @@ label = "SsJ-Os", group = """ -1 * Ss u1 {2,S} -2 Os u0 {1,S} +1 * S2s u1 p2 {2,S} +2 Os u0 p2 {1,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "S2_birad", + group = +""" +1 * S2s u1 p2 {2,S} +2 S2s u1 p2 {1,S} """, kinetics = None, ) entry( - index = 100, + index = 15, label = "Ct_rad", group = """ @@ -169,7 +180,7 @@ ) entry( - index = 14, + index = 16, label = "Ct_rad/Ct", group = """ @@ -180,7 +191,7 @@ ) entry( - index = 101, + index = 17, label = "Ct_rad/Nt", group = """ @@ -191,7 +202,7 @@ ) entry( - index = 15, + index = 18, label = "O_rad", group = """ @@ -202,7 +213,7 @@ ) entry( - index = 16, + index = 19, label = "O_pri_rad", group = """ @@ -213,7 +224,7 @@ ) entry( - index = 17, + index = 20, label = "O_sec_rad", group = """ @@ -224,29 +235,29 @@ ) entry( - index = 18, + index = 21, label = "O_rad/NonDe", group = """ -1 * O u1 {2,S} -2 [Cs,O] u0 {1,S} +1 * O u1 {2,S} +2 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 19, + index = 22, label = "O_rad/OneDe", group = """ -1 * O u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 * O u1 {2,S} +2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} """, kinetics = None, ) entry( - index = 20, + index = 23, label = "O2_birad", group = """ @@ -257,7 +268,7 @@ ) entry( - index = 21, + index = 24, label = "Cd_rad", group = """ @@ -269,7 +280,7 @@ ) entry( - index = 22, + index = 25, label = "Cd_pri_rad", group = """ @@ -283,7 +294,7 @@ ) entry( - index = 23, + index = 26, label = "Cd_sec_rad", group = """ @@ -297,13 +308,13 @@ ) entry( - index = 24, + index = 27, label = "Cd_rad/NonDe", group = """ 1 * C u1 {2,D} {3,S} 2 C u0 {1,D} {4,S} {5,S} -3 [Cs,O] u0 {1,S} +3 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} 4 R u0 {2,S} 5 R u0 {2,S} """, @@ -311,21 +322,21 @@ ) entry( - index = 25, + index = 28, label = "Cd_rad/OneDe", group = """ -1 * C u1 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 * C u1 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 26, + index = 29, label = "Cd_rad/Cd", group = """ @@ -339,7 +350,7 @@ ) entry( - index = 26, + index = 30, label = "Cd_allenic", group = """ @@ -351,7 +362,7 @@ ) entry( - index = 27, + index = 31, label = "Cb_rad", group = """ @@ -363,7 +374,7 @@ ) entry( - index = 28, + index = 32, label = "CO_rad", group = """ @@ -375,7 +386,7 @@ ) entry( - index = 29, + index = 33, label = "CO_pri_rad", group = """ @@ -387,7 +398,7 @@ ) entry( - index = 30, + index = 34, label = "CO_sec_rad", group = """ @@ -399,32 +410,32 @@ ) entry( - index = 31, + index = 35, label = "CO_rad/NonDe", group = """ 1 * C u1 {2,D} {3,S} 2 O u0 {1,D} -3 [Cs,O] u0 {1,S} +3 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 32, + index = 36, label = "CO_rad/OneDe", group = """ -1 * C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 * C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} """, kinetics = None, ) entry( - index = 33, - label = "C=SJ", + index = 37, + label = "CS_rad", group = """ 1 * CS u1 {2,S} @@ -434,8 +445,8 @@ ) entry( - index = 34, - label = "C=SJ-H", + index = 38, + label = "CS_pri_rad", group = """ 1 * CS u1 {2,S} @@ -445,40 +456,40 @@ ) entry( - index = 35, - label = "C=SJ-C", + index = 39, + label = "CS_sec_rad", group = """ -1 * CS u1 {2,S} -2 C u0 {1,S} +1 * CS u1 {2,S} +2 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 36, - label = "C=SJ-Cs", + index = 40, + label = "CS_rad/NonDe", group = """ -1 * CS u1 {2,S} -2 Cs u0 {1,S} +1 * CS u1 {2,S}, +2 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 37, - label = "C=SJ-Ss", + index = 41, + label = "CS_rad/OneDe", group = """ -1 * CS u1 {2,S} -2 Ss u0 {1,S} +1 * CS u1 {2,S} +2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} """, kinetics = None, ) entry( - index = 38, + index = 42, label = "Cs_rad", group = """ @@ -491,7 +502,7 @@ ) entry( - index = 39, + index = 43, label = "C_methyl", group = """ @@ -504,7 +515,7 @@ ) entry( - index = 40, + index = 44, label = "C_pri_rad", group = """ @@ -517,7 +528,7 @@ ) entry( - index = 41, + index = 45, label = "C_rad/H2/Cs", group = """ @@ -530,7 +541,7 @@ ) entry( - index = 42, + index = 46, label = "C_rad/H2/Cd", group = """ @@ -543,7 +554,7 @@ ) entry( - index = 43, + index = 47, label = "C_rad/H2/Ct", group = """ @@ -556,7 +567,7 @@ ) entry( - index = 44, + index = 48, label = "C_rad/H2/Cb", group = """ @@ -569,7 +580,7 @@ ) entry( - index = 45, + index = 49, label = "C_rad/H2/CO", group = """ @@ -582,7 +593,7 @@ ) entry( - index = 46, + index = 50, label = "C_rad/H2/O", group = """ @@ -595,7 +606,20 @@ ) entry( - index = 102, + index = 51, + label = "C_rad/H2/CS", + group = +""" +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 52, label = "C_rad/H2/N", group = """ @@ -608,20 +632,20 @@ ) entry( - index = 47, - label = "CsJ-SsHH", + index = 53, + label = "C_rad/H2/S", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 48, + index = 54, label = "C_sec_rad", group = """ @@ -634,20 +658,33 @@ ) entry( - index = 103, + index = 55, + label = "C_rad/H/NonDe", + group = +""" +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +4 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 55, label = "C_rad/H/NonDeN", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 N3s u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cs,N3s,N5s,S2s,S4s,S6s] u0 {1,S} +4 [N3s,N5s] u0 {1,S} """, kinetics = None, ) entry( - index = 49, + index = 56, label = "C_rad/H/NonDeC", group = """ @@ -660,72 +697,111 @@ ) entry( - index = 50, + index = 57, label = "C_rad/H/NonDeO", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) entry( - index = 51, + index = 58, label = "C_rad/H/CsO", group = """ 1 * C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 Cs u0 {1,S} -4 O u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) entry( - index = 52, + index = 59, label = "C_rad/H/O2", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 O u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Os u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) entry( - index = 53, - label = "C_rad/H/OneDe", + index = 60, + label = "C_rad/H/SO", group = """ 1 * C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O] u0 {1,S} +3 [S2s,S4s,S6s] u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) entry( - index = 54, + index = 61, + label = "C_rad/H/NO", + group = +""" +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [N3s,N5s] u0 {1,S} +4 Os u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 62, + label = "C_rad/H/NonDeS", + group = +""" +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +4 [S2s,S4s,S6s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 63, + label = "C_rad/H/OneDe", + group = +""" +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +4 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 64, label = "C_rad/H/OneDeC", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 55, + index = 65, label = "C_rad/H/CdCs", group = """ @@ -738,7 +814,7 @@ ) entry( - index = 56, + index = 66, label = "C_rad/H/CtCs", group = """ @@ -751,33 +827,59 @@ ) entry( - index = 57, + index = 67, label = "C_rad/H/OneDeO", group = """ +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +4 Os u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 68, + label = "C_rad/H/OneDeS", + group = +""" 1 * C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 O u0 {1,S} +3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +4 [S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 58, + index = 69, + label = "C_rad/H/OneDeN", + group = +""" +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +4 [N3s,N5s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 70, label = "C_rad/H/TwoDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +4 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} """, kinetics = None, ) entry( - index = 59, + index = 71, label = "C_rad/H/CdCd", group = """ @@ -790,7 +892,7 @@ ) entry( - index = 66, + index = 72, label = "C_rad_cyclopentadiene", group = """ @@ -805,407 +907,406 @@ ) entry( - index = 60, - label = "CsJ-CSH", + index = 73, + label = "C_ter_rad", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 C u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 R!H u0 {1,S} +3 R!H u0 {1,S} +4 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 61, - label = "CsJ-CsSsH", + index = 74, + label = "C_rad/NonDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +3 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +4 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 62, - label = "CsJ-CtSsH", + index = 76, + label = "C_rad/Cs3", group = """ 1 * C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 63, - label = "CsJ-CbSsH", + index = 77, + label = "C_rad/NonDeO", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +3 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) entry( - index = 64, - label = "CsJ-CdSsH", + index = 75, + label = "C_rad/NonDeCO", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Ss u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cs,Os] u0 {1,S} +3 [Cs,Os] u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) entry( - index = 65, - label = "CsJ-C=SSsH", + index = 78, + label = "C_rad/NonDeS", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +3 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +4 [S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 66, - label = "CsJ-SsSsH", + index = 79, + label = "C_rad/NonDe2CsSs", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 67, - label = "C_ter_rad", + index = 80, + label = "C_rad/NonDeCs2Ss", group = """ 1 * C u1 {2,S} {3,S} {4,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} +2 Cs u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 68, - label = "C_rad/NonDeC", + index = 81, + label = "C_rad/NonDe3Ss", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cs,O] u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 69, - label = "C_rad/Cs3", + index = 82, + label = "C_rad/NonDeN", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +3 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +4 [N3s,N5s] u0 {1,S} """, kinetics = None, ) entry( - index = 70, - label = "C_rad/NDMustO", + index = 83, + label = "C_rad/OneDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 O u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +3 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +4 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 71, - label = "C_rad/OneDe", + index = 84, + label = "C_rad/OneDeCs2", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 72, - label = "C_rad/Cs2", + index = 85, + label = "C_rad/OneDeO", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +3 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) entry( - index = 73, - label = "C_rad/ODMustO", + index = 86, + label = "C_rad/OneDeS", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +3 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +4 [S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 74, - label = "C_rad/TwoDe", + index = 87, + label = "C_rad/OneDeCtSs", group = """ -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 [Cs,O] u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Ct u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 75, - label = "C_rad/Cs", + index = 88, + label = "C_rad/OneDeCbSs", group = """ -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 Cs u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cb u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 76, - label = "C_rad/TDMustO", + index = 89, + label = "C_rad/OneDeCdSs", group = """ -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 O u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 S2s u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 77, - label = "C_rad/ThreeDe", + index = 90, + label = "C_rad/OneDeCSSs", group = """ -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 [Cd,Ct,Cb,CO] u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 CS u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 78, - label = "CsJ-CSS", + index = 91, + label = "C_rad/OneDeCOSs", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 C u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 CO u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 79, - label = "CsJ-CsSsSs", + index = 92, + label = "C_rad/OneDeCt2Ss", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 80, - label = "CsJ-CtSsSs", + index = 93, + label = "C_rad/OneDeCb2Ss", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 81, - label = "CsJ-CbSsSs", + index = 94, + label = "C_rad/OneDeCd2Ss", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 82, - label = "CsJ-CdSsSs", + index = 95, + label = "C_rad/OneDeCS2Ss", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 C u0 {2,D} +1 * C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 83, - label = "CsJ-C=SSsSs", + index = 96, + label = "C_rad/OneDeCO2Ss", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 84, - label = "CsJ-CCS", + index = 97, + label = "C_rad/OneDeN", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 C u0 {1,S} -3 C u0 {1,S} -4 Ss u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +3 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} +4 [N3s,N5s] u0 {1,S} """, kinetics = None, ) entry( - index = 85, - label = "CsJ-CsCsSs", + index = 98, + label = "C_rad/TwoDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +4 [Cs,N3s,N5s,Os,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 86, - label = "CsJ-CsCtSs", + index = 99, + label = "C_rad/TwoDeCs", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Ct u0 {1,S} -4 Ss u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 87, - label = "CsJ-CsCbSs", + index = 100, + label = "C_rad/TwoDeO", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cb u0 {1,S} -4 Ss u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) entry( - index = 88, - label = "CsJ-CsCdSs", + index = 101, + label = "C_rad/TwoDeS", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 Ss u0 {1,S} -5 C u0 {3,D} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +4 [S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 89, - label = "CsJ-CsC=SSs", + index = 102, + label = "C_rad/TwoDeN", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 CS u0 {1,S} -4 Ss u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +4 [N3s,N5s] u0 {1,S} """, kinetics = None, ) entry( - index = 90, - label = "CsJ-SsSsSs", + index = 103, + label = "C_rad/ThreeDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +4 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5d,N5t,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} """, kinetics = None, ) @@ -1290,6 +1391,18 @@ entry( index = 111, + label = "N3s-S", + group = +""" +1 * N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 112, label = "N3s-N3s", group = """ @@ -1362,6 +1475,30 @@ entry( index = 118, + label = "N3s-OsS", + group = +""" +1 * N3s u1 {2,S} {3,S} +2 Os u0 {1,S} +3 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 119, + label = "N3s-SS", + group = +""" +1 * N3s u1 {2,S} {3,S} +2 S u0 {1,S} +3 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 120, label = "N3s-OsN3s", group = """ @@ -1373,7 +1510,19 @@ ) entry( - index = 119, + index = 121, + label = "N3s-SN3s", + group = +""" +1 * N3s u1 {2,S} {3,S} +2 S u0 {1,S} +3 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 122, label = "N3s-N3sN3s", group = """ @@ -1385,7 +1534,7 @@ ) entry( - index = 120, + index = 123, label = "N3d_rad", group = """ @@ -1396,7 +1545,7 @@ ) entry( - index = 121, + index = 124, label = "N3d-Cd", group = """ @@ -1407,7 +1556,7 @@ ) entry( - index = 122, + index = 125, label = "N3d-Cdd", group = """ @@ -1418,7 +1567,7 @@ ) entry( - index = 123, + index = 126, label = "N3d-Od", group = """ @@ -1429,7 +1578,18 @@ ) entry( - index = 130, + index = 127, + label = "N3d-Sd", + group = +""" +1 * N3d u1 {2,D} +2 [S2d,S4d,S4dd,S6d,S6dd,S6ddd] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 128, label = "N5d-OdOs", group = """ @@ -1441,7 +1601,7 @@ ) entry( - index = 124, + index = 129, label = "N3d-N3d", group = """ @@ -1452,7 +1612,7 @@ ) entry( - index = 125, + index = 130, label = "N5_rad", group = """ @@ -1462,7 +1622,7 @@ ) entry( - index = 126, + index = 131, label = "N5s_rad", group = """ @@ -1472,7 +1632,7 @@ ) entry( - index = 127, + index = 132, label = "N5d_rad", group = """ @@ -1482,7 +1642,7 @@ ) entry( - index = 128, + index = 133, label = "N5t_rad", group = """ @@ -1492,7 +1652,7 @@ ) entry( - index = 129, + index = 134, label = "N5b_rad", group = """ @@ -1506,7 +1666,7 @@ L1: Y_rad L2: H_rad L2: S_rad - L3: SJ + L3: S2sJ L4: SsJ-H L4: SsJ-C L5: SsJ-Cs @@ -1514,8 +1674,9 @@ L5: SsJ-Cb L5: SsJ-Cd L5: SsJ-C=S - L4: SsJ-Ss + L4: SsJ-S2s L4: SsJ-Os + L4: S2_birad L2: Ct_rad L3: Ct_rad/Ct L3: Ct_rad/Nt @@ -1538,11 +1699,11 @@ L3: CO_sec_rad L4: CO_rad/NonDe L4: CO_rad/OneDe - L2: C=SJ - L3: C=SJ-H - L3: C=SJ-C - L4: C=SJ-Cs - L3: C=SJ-Ss + L2: CS_rad + L3: CS_pri_rad + L3: CS_sec_rad + L4: CS_rad/NonDe + L4: CS_rad/OneDe L2: Cs_rad L3: C_methyl L3: C_pri_rad @@ -1552,53 +1713,60 @@ L4: C_rad/H2/Cb L4: C_rad/H2/CO L4: C_rad/H2/O + L4: C_rad/H2/CS L4: C_rad/H2/N - L4: CsJ-SsHH + L4: C_rad/H2/S L3: C_sec_rad - L4: C_rad/H/NonDeN - L4: C_rad/H/NonDeC - L4: C_rad/H/NonDeO - L5: C_rad/H/CsO - L5: C_rad/H/O2 + L4: C_rad/H/NonDe + L5: C_rad/H/NonDeN + L5: C_rad/H/NonDeC + L5: C_rad/H/NonDeO + L6: C_rad/H/CsO + L6: C_rad/H/O2 + L6: C_rad/H/SO + L6: C_rad/H/NO + L5: C_rad/H/NonDeS L4: C_rad/H/OneDe L5: C_rad/H/OneDeC L6: C_rad/H/CdCs L6: C_rad/H/CtCs L5: C_rad/H/OneDeO + L5: C_rad/H/OneDeS + L5: C_rad/H/OneDeN L4: C_rad/H/TwoDe L5: C_rad/H/CdCd L6: C_rad_cyclopentadiene - L4: CsJ-CSH - L5: CsJ-CsSsH - L5: CsJ-CtSsH - L5: CsJ-CbSsH - L5: CsJ-CdSsH - L5: CsJ-C=SSsH - L4: CsJ-SsSsH L3: C_ter_rad - L4: C_rad/NonDeC + L4: C_rad/NonDe L5: C_rad/Cs3 - L5: C_rad/NDMustO + L5: C_rad/NonDeO + L6: C_rad/NonDeCO + L5: C_rad/NonDeS + L6: C_rad/NonDe2CsSs + L6: C_rad/NonDeCs2Ss + L6: C_rad/NonDe3Ss + L5: C_rad/NonDeN L4: C_rad/OneDe - L5: C_rad/Cs2 - L5: C_rad/ODMustO + L5: C_rad/OneDeCs2 + L5: C_rad/OneDeO + L5: C_rad/OneDeS + L6: C_rad/OneDeCtSs + L6: C_rad/OneDeCbSs + L6: C_rad/OneDeCdSs + L6: C_rad/OneDeCSSs + L6: C_rad/OneDeCOSs + L6: C_rad/OneDeCt2Ss + L6: C_rad/OneDeCb2Ss + L6: C_rad/OneDeCd2Ss + L6: C_rad/OneDeCS2Ss + L6: C_rad/OneDeCO2Ss + L5: C_rad/OneDeN L4: C_rad/TwoDe - L5: C_rad/Cs - L5: C_rad/TDMustO + L5: C_rad/TwoDeCs + L5: C_rad/TwoDeO + L5: C_rad/TwoDeS + L5: C_rad/TwoDeN L4: C_rad/ThreeDe - L4: CsJ-CSS - L5: CsJ-CsSsSs - L5: CsJ-CtSsSs - L5: CsJ-CbSsSs - L5: CsJ-CdSsSs - L5: CsJ-C=SSsSs - L4: CsJ-CCS - L5: CsJ-CsCsSs - L5: CsJ-CsCtSs - L5: CsJ-CsCbSs - L5: CsJ-CsCdSs - L5: CsJ-CsC=SSs - L4: CsJ-SsSsSs L2: N1s_rad L2: N3_rad L3: N3s_rad @@ -1606,18 +1774,23 @@ L4: N3s_pri_rad L5: N3s-Cs L5: N3s-Os + L5: N3s-S L5: N3s-N3s L4: N3s_sec_rad L5: N3s-CsCs L5: N3s-CsOs L5: N3s-CsN3s L5: N3s-OsOs + L5: N3s-OsS + L5: N3s-SS L5: N3s-OsN3s + L5: N3s-SN3s L5: N3s-N3sN3s L3: N3d_rad L4: N3d-Cd L4: N3d-Cdd L4: N3d-Od + L4: N3d-Sd L4: N3d-N3d L2: N5_rad L3: N5s_rad diff --git a/input/kinetics/families/R_Recombination/rules.py b/input/kinetics/families/R_Recombination/rules.py index e0febdabc5..930dc3799a 100644 --- a/input/kinetics/families/R_Recombination/rules.py +++ b/input/kinetics/families/R_Recombination/rules.py @@ -1711,7 +1711,7 @@ entry( index = 480, - label = "SsJ-Ss;C_methyl", + label = "SsJ-S2s;C_methyl", kinetics = ArrheniusEP( A = (3.94e+09, 'cm^3/(mol*s)'), n = 1.25, @@ -1747,7 +1747,7 @@ entry( index = 482, - label = "CsJ-SsHH;H_rad", + label = "C_rad/H2/N;H_rad", kinetics = ArrheniusEP( A = (5e+11, 'cm^3/(mol*s)'), n = 0.65, @@ -1783,7 +1783,7 @@ entry( index = 484, - label = "SsJ-Ss;C_rad/Cs3", + label = "SsJ-S2s;C_rad/Cs3", kinetics = ArrheniusEP( A = (3.94e+09, 'cm^3/(mol*s)'), n = 1.25, @@ -2143,7 +2143,7 @@ entry( index = 491, - label = "SsJ-Ss;C_methyl", + label = "SsJ-S2s;C_methyl", kinetics = ArrheniusEP( A = (6.44e+09, 'cm^3/(mol*s)'), n = 1.19, diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index 43d8414496..c86c98ab6e 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -1,21 +1,21 @@ C7H10 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {6,D} {14,S} -5 C u0 p0 c0 {1,S} {7,D} {15,S} -6 C u0 p0 c0 {4,D} {7,S} {16,S} -7 C u0 p0 c0 {5,D} {6,S} {17,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {5,D} {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} C3H7 multiplicity 2 @@ -156,12 +156,6 @@ multiplicity 2 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {5,S} -NO2-2 -multiplicity 2 -1 N u0 p1 c0 {2,D} {3,S} -2 O u0 p2 c0 {1,D} -3 * O u1 p2 c0 {1,S} - C2H5 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -172,6 +166,13 @@ multiplicity 2 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} +NO3 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,D} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,D} +4 O u1 p2 c0 {2,S} + NO3-2 multiplicity 2 1 N u0 p0 c+1 {2,D} {3,S} {4,S} @@ -190,12 +191,11 @@ multiplicity 2 2 O u0 p3 c-1 {1,S} 3 O u0 p2 c0 {1,D} -NO3 +NO2-2 multiplicity 2 -1 N u0 p1 c0 {2,S} {3,D} -2 O u0 p2 c0 {1,S} {4,S} -3 O u0 p2 c0 {1,D} -4 O u1 p2 c0 {2,S} +1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 * O u1 p2 c0 {1,S} CH3NO2 1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} @@ -245,3 +245,146 @@ C4H10 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} +CN +multiplicity 2 +1 * C u1 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NCCN +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 N u0 p1 c0 {3,T} + +NCN +multiplicity 3 +1 * N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 N u1 p1 c0 {2,D} + +NCNCN +multiplicity 2 +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 N u1 p1 c0 {4,D} + +HNCN_r +multiplicity 2 +1 N u0 p1 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 * N u1 p1 c0 {2,D} +4 H u0 p0 c0 {1,S} + +HNCN_p +multiplicity 2 +1 N u0 p1 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 N u1 p1 c0 {2,D} +4 H u0 p0 c0 {1,S} + +HONCNH +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 N u0 p1 c0 {3,D} {6,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} + +H +multiplicity 2 +1 * H u1 p0 c0 + +NH2 +multiplicity 2 +1 * N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +N2H3 +multiplicity 2 +1 * N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +N2H4 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +ONONO2 +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u0 p0 c+1 {3,S} {5,S} {6,D} +5 O u0 p3 c-1 {4,S} +6 O u0 p2 c0 {4,D} + +NH2NHNO +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +CH3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 * O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH3ONO +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +SH +multiplicity 2 +1 * S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +HSOO +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +S2 +multiplicity 3 +1 * S u1 p2 c0 {2,S} +2 S u1 p2 c0 {1,S} + +HSS +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HSSH +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HOONO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index a8e3490115..cb61c1eda4 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -179,68 +179,36 @@ """, ) -entry( - index = 8, - label = "NO2 + OH <=> HNO3", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.41e+07, 'm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (200, 'K'), - Tmax = (400, 'K'), - ), - reference = Article( - authors = ["Williams, C.F.", "Pogrebnya, S.K.", "Clary, D.C."], - title = u'Quantum study on the branching ratio of the reaction NO2+OH', - journal = "J. Chem. Phys.", - volume = "126", - pages = """154321""", - year = "2007", - url = "http://kinetics.nist.gov/kinetics/Detail?id=2007WIL/POG154321:2", - ), - referenceType = "theory", - shortDesc = u"""Other theoretical""", - longDesc = -u""" -Pressure dependence: Rate constant is high pressure limit - -Quantum dynamics calculations. Reaction potential energy suraface was studied using quantum chemistry. -""", -) - -entry( - index = 9, - label = "NO2-2 + OH <=> HNO3", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.205e+06, 'm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (200, 'K'), - Tmax = (400, 'K'), - ), - reference = Article( - authors = ["Williams, C.F.", "Pogrebnya, S.K.", "Clary, D.C."], - title = u'Quantum study on the branching ratio of the reaction NO2+OH', - journal = "J. Chem. Phys.", - volume = "126", - pages = """154321""", - year = "2007", - url = "http://kinetics.nist.gov/kinetics/Detail?id=2007WIL/POG154321:2", - ), - referenceType = "theory", - shortDesc = u"""Other theoretical""", - longDesc = -u""" -Pressure dependence: Rate constant is high pressure limit -Reference reaction: 2007WIL/POG154321:4 -Branching ration: 0.05 -Quantum dynamics calculations. Reaction potential energy suraface was studied using quantum chemistry. -""", -) +#entry( +# index = 8, +# label = "NO2 + OH <=> HNO3", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (2.41e+07, 'm^3/(mol*s)'), +# n = 0, +# Ea = (0, 'kJ/mol'), +# T0 = (1, 'K'), +# Tmin = (200, 'K'), +# Tmax = (400, 'K'), +# ), +# reference = Article( +# authors = ["Williams, C.F.", "Pogrebnya, S.K.", "Clary, D.C."], +# title = u'Quantum study on the branching ratio of the reaction NO2+OH', +# journal = "J. Chem. Phys.", +# volume = "126", +# pages = """154321""", +# year = "2007", +# url = "http://kinetics.nist.gov/kinetics/Detail?id=2007WIL/POG154321:2", +# ), +# referenceType = "theory", +# shortDesc = u"""Other theoretical""", +# longDesc = +#u""" +#Pressure dependence: Rate constant is high pressure limit +# +#Quantum dynamics calculations. Reaction potential energy suraface was studied using quantum chemistry. +#""", +#) entry( index = 10, @@ -263,33 +231,26 @@ entry( index = 15, label = "CH3NO2 <=> CH3 + NO2", - kinetics = Arrhenius(A=(1.8e+16, 's^-1'), n=0, Ea=(58500, 'cal/mol'), T0=(1, 'K')), - rank = 1, - shortDesc = u"""Experimental, P. Glarborg, A.B. Bendtsen, J.A. Miller""", + degeneracy = 1, + kinetics = Arrhenius(A=(5.88e+24, 's^-1'), n=-2.35, Ea=(62398, 'cal/mol'), T0=(1, 'K'), Tmin = (500, 'K'), Tmax = (3000, 'K')), + rank = 2, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", longDesc = u""" +R.S. Zhu, P. Raghunath, M.C. Lin, J. Phys. Chem. A, 2013, 117, 7308-7313, doi: 10.1021/jp401148q +p. 7311 +calculations done at the UCCSD(T)/CBS//UB3LYP/6-311+G(3df,2p) level of theory +The high pressure limit rate is giving here. A 1 atm rate is also available from the same source. + +Also available (experimental) from: P. Glarborg, A.B. Bendtsen, J.A. Miller Nitromethane Dissociation: Implications for the CH3 + NO2 Reaction International Journal of Chemical Kinetics Volume 31, Issue 9, pages 591–602, 1999 DOI: 10.1002/(SICI)1097-4601(1999)31:9<591::AID-KIN1>3.0.CO;2-E + kinetics = Arrhenius(A=(1.8e+16, 's^-1'), n=0, Ea=(58500, 'cal/mol'), T0=(1, 'K')), Also appears in the Nitrogen_Glarborg_Zhang_et_al library (index 671) and in the Nitrogen_Glarborg_Gimenez_et_al library (index 953) - -The high-pressure limit kinetics was taken. Troe coefficients are: - kinetics = Troe( - arrheniusHigh = Arrhenius(A=(1.8e+16, 's^-1'), n=0, Ea=(58500, 'cal/mol'), T0=(1, 'K')), - arrheniusLow = Arrhenius( - A = (1.259e+17, 'cm^3/(mol*s)'), - n = 0, - Ea = (42000, 'cal/mol'), - T0 = (1, 'K'), - ), - alpha = 0.183, - T3 = (1e-30, 'K'), - T1 = (1e+30, 'K'), - efficiencies = {}, - ), """, ) @@ -341,3 +302,136 @@ """, ) +entry( + index = 30, + label = "N2H4 <=> NH2 + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.57e+21, 's^-1'), n=-1.04, Ea=(66565, 'cal/mol'), T0=(1, 'K'), Tmin = (700, 'K'), Tmax = (2000, 'K')), + rank = 2, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + longDesc = +u""" +P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 +p. 264 +calculations done at the RCCSD(T)/6-311þG(3df,2p)//B3LYP/6-311G(d,p) level of theoty +Only High Pressure Limit rate was taken; low limit and 1 atm rate are also available from the same source +""", +) + +entry( + index = 31, + label = "N2H4 <=> N2H3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.57e+21, 's^-1'), n=-1.04, Ea=(66565, 'cal/mol'), T0=(1, 'K'), Tmin = (700, 'K'), Tmax = (2000, 'K')), + rank = 2, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + longDesc = +u""" +P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 +p. 264 +calculations done at the RCCSD(T)/6-311þG(3df,2p)//B3LYP/6-311G(d,p) level of theoty +Only High Pressure Limit rate was taken; low limit and 1 atm rate are also available from the same source +""", +) + +entry( + index = 32, + label = "ONONO2 <=> NO + NO3-2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+21, 's^-1'), n=-1.76, Ea=(31535, 'cal/mol'), T0=(1, 'K'), Tmin = (700, 'K'), Tmax = (2000, 'K')), + rank = 2, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + longDesc = +u""" +P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 +p. 265 +calculations done at the RCCSD(T)/6-311þG(3df,2p)//B3LYP/6-311G(d,p) level of theoty +Only High Pressure Limit rate was taken; low limit and 1 atm rate are also available from the same source +""", +) + +entry( + index = 33, + label = "NH2NHNO <=> N2H3 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.24e+15, 's^-1'), n=-0.15, Ea=(35611, 'cal/mol'), T0=(1, 'K'), Tmin = (250, 'K'), Tmax = (1500, 'K')), + rank = 2, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + longDesc = +u""" +P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 +p. 274 +calculations done at the CCSD(T)/6-311þG(3df,2p) level of theoty +""", +) + +entry( + index = 34, + label = "CH3ONO <=> CH3O + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.58e+23, 's^-1'), n=-2.18, Ea=(41930, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), + rank = 2, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + longDesc = +u""" +R.S. Zhu, P. Raghunath, M.C. Lin, J. Phys. Chem. A, 2013, 117, 7308-7313, doi: 10.1021/jp401148q +p. 7311 +calculations done at the UCCSD(T)/CBS//UB3LYP/6-311+G(3df,2p) level of theory +The high pressure limit rate is giving here. A 1 atm rate is akso available from the same source. +""", +) + +entry( + index = 35, + label = "CN + NCN <=> NCNCN", + degeneracy = 1, + kinetics = Arrhenius(A=(1.010e+09, 'cm^3/(mol*s)'), n=0, Ea=(-34691, 'cal/mol'), T0=(1, 'K'), Tmin = (2000, 'K'), Tmax = (4000, 'K')), + rank = 2, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + longDesc = +u""" +See Table 1 on p. 2397 in L.V Moskaleva, M.C. Lin, Proceedings of the Combustion Institute, 2000, 28(2), 2393-2401, doi: 10.1016/S0082-0784(00)80652-9 +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 36, + label = "HSOO <=> SH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.41e+18, 's^-1'), n=-1.07, Ea=(7750, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (2000, 'K')), + rank = 2, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + longDesc = +u""" +A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103(51), 11328–11335 doi: 10.1021/jp9924070 +Table 7 on p. 11333 +calculations done at the QCISD(T)/6-311+G(3df,2p)//MP2=FULL/6-31G(d) level of theory + +Troe expression given, only k_inf taken here: +kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.41e+18, 's^-1'), n=-1.07, Ea=(7750, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (2000, 'K')), + arrheniusLow = Arrhenius(A=(1.56e+23, 'cm^3/(mol*s)'), n=-2.82, Ea=(-7450, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (2000, 'K')), + alpha=1, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), +""", +) + +entry( + index = 37, + label = "OH + NO2-2 <=> HOONO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.32e-06, 'cm^3/(mol*s)'), n=-0.24, Ea=(-200, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (2000, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: SOxNOx""", + longDesc = +u""" +R.S. Zhu, M.C. Lin, J. Chem. Phys., 2003, 119, 10667, doi: 10.1063/1.1619373 + +Troe expression given, only k_inf taken here: +kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.32e-06, 'cm^3/(mol*s)'), n=-0.24, Ea=(-200, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (2000, 'K')), + arrheniusLow = Arrhenius(A=(1.14e+50, 'cm^6/(mol^2*s)'), n=-12.3, Ea=(5137, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (2000, 'K')), + alpha=1, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), +""", +) + diff --git a/input/kinetics/families/SubstitutionS/groups.py b/input/kinetics/families/SubstitutionS/groups.py index 0e34a043b3..beeea802b4 100644 --- a/input/kinetics/families/SubstitutionS/groups.py +++ b/input/kinetics/families/SubstitutionS/groups.py @@ -35,9 +35,9 @@ label = "S-RR", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 R u0 {1,S} -3 R u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) @@ -47,9 +47,9 @@ label = "S-HH", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -59,9 +59,9 @@ label = "S-CH", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 C u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) @@ -71,9 +71,9 @@ label = "S-CsH", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -83,7 +83,7 @@ label = "S-Cs(NonDe)H", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs] u0 {3,S} @@ -98,12 +98,12 @@ label = "S-Cs(HHH)H", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -113,12 +113,12 @@ label = "S-Cs(CsHH)H", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -128,12 +128,12 @@ label = "S-Cs(CsCsH)H", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -143,12 +143,12 @@ label = "S-Cs(CsCsCs)H", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -158,12 +158,12 @@ label = "S-Cs(OneDe)H", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs] u0 {3,S} 5 [H,Cs] u0 {3,S} -6 [Cd,CO,Ct,Cb] u0 {3,S} +6 [Cd,CO,CS,Ct,Cb] u0 {3,S} """, kinetics = None, ) @@ -173,7 +173,7 @@ label = "S-Cs(CdHH)H", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 Cd u0 {3,S} @@ -188,7 +188,7 @@ label = "S-Cs(CdCsH)H", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 Cd u0 {3,S} @@ -203,7 +203,7 @@ label = "S-Cs(CdCsCs)H", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 Cd u0 {3,S} @@ -218,7 +218,7 @@ label = "S-Cs(CtHH)H", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 Ct u0 {3,S} @@ -233,7 +233,7 @@ label = "S-Cs(CtCsH)H", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 Ct u0 {3,S} @@ -248,7 +248,7 @@ label = "S-Cs(CtCsCs)H", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 Ct u0 {3,S} @@ -263,12 +263,12 @@ label = "S-Cs(TwoDe)H", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [Cd,CO,Ct,Cb] u0 {3,S} -6 [Cd,CO,Ct,Cb] u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 [H,Cs] u0 {3,S} +5 [Cd,CO,CS,Ct,Cb] u0 {3,S} +6 [Cd,CO,CS,Ct,Cb] u0 {3,S} """, kinetics = None, ) @@ -278,12 +278,12 @@ label = "S-Cs(ThreeDe)H", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [Cd,CO,Ct,Cb] u0 {3,S} -5 [Cd,CO,Ct,Cb] u0 {3,S} -6 [Cd,CO,Ct,Cb] u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 [Cd,CO,CS,Ct,Cb] u0 {3,S} +5 [Cd,CO,CS,Ct,Cb] u0 {3,S} +6 [Cd,CO,CS,Ct,Cb] u0 {3,S} """, kinetics = None, ) @@ -293,10 +293,10 @@ label = "S-CdH", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -306,11 +306,11 @@ label = "S-Cds(H)H", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} """, kinetics = None, ) @@ -320,11 +320,11 @@ label = "S-Cds(Cs)H", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} """, kinetics = None, ) @@ -334,9 +334,9 @@ label = "S-CtH", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Ct u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) @@ -346,9 +346,9 @@ label = "S-CbH", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cb u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) @@ -358,21 +358,21 @@ label = "S-COH", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 CO u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 CO u0 {1,S} """, kinetics = None, ) entry( index = 26, - label = "S-C=SH", + label = "S-CSH", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 CS u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 CS u0 {1,S} """, kinetics = None, ) @@ -382,9 +382,9 @@ label = "S-HC", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 C u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 C u0 {1,S} """, kinetics = None, ) @@ -394,9 +394,9 @@ label = "S-HCs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) @@ -406,12 +406,12 @@ label = "S-HCs(NonDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs,Os,Ss] u0 {3,S} -5 [H,Cs,Os,Ss] u0 {3,S} -6 [H,Cs,Os,Ss] u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 [H,Cs,Os,S2s] u0 {3,S} +5 [H,Cs,Os,S2s] u0 {3,S} +6 [H,Cs,Os,S2s] u0 {3,S} """, kinetics = None, ) @@ -421,12 +421,12 @@ label = "S-HCs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -436,12 +436,12 @@ label = "S-HCs(CsHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -451,12 +451,12 @@ label = "S-HCs(CsCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -466,12 +466,12 @@ label = "S-HCs(CsCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -481,12 +481,27 @@ label = "S-HCs(CsOsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Os u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Os u0 {3,S} +6 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 403, + label = "S-HCs(CsSH)", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 S2s u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -496,12 +511,12 @@ label = "S-HCs(OneDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [H,Cs] u0 {3,S} -6 [Cd,CO,Ct,Cb] u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 [H,Cs] u0 {3,S} +5 [H,Cs] u0 {3,S} +6 [Cd,CO,CS,Ct,Cb] u0 {3,S} """, kinetics = None, ) @@ -511,12 +526,12 @@ label = "S-HCs(CdHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -526,12 +541,12 @@ label = "S-HCs(CdCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -541,12 +556,12 @@ label = "S-HCs(CdCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -556,12 +571,12 @@ label = "S-HCs(CtHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -571,12 +586,12 @@ label = "S-HCs(CtCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -586,12 +601,12 @@ label = "S-HCs(CtCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -601,12 +616,12 @@ label = "S-HCs(TwoDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [Cd,CO,Ct,Cb] u0 {3,S} -6 [Cd,CO,Ct,Cb] u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 [H,Cs] u0 {3,S} +5 [Cd,CO,CS,Ct,Cb] u0 {3,S} +6 [Cd,CO,CS,Ct,Cb] u0 {3,S} """, kinetics = None, ) @@ -616,12 +631,12 @@ label = "S-HCs(ThreeDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [Cd,CO,Ct,Cb] u0 {3,S} -5 [Cd,CO,Ct,Cb] u0 {3,S} -6 [Cd,CO,Ct,Cb] u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 [Cd,CO,CS,Ct,Cb] u0 {3,S} +5 [Cd,CO,CS,Ct,Cb] u0 {3,S} +6 [Cd,CO,CS,Ct,Cb] u0 {3,S} """, kinetics = None, ) @@ -631,10 +646,10 @@ label = "S-HCd", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -644,11 +659,11 @@ label = "S-HCds(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} """, kinetics = None, ) @@ -658,11 +673,11 @@ label = "S-HCds(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} """, kinetics = None, ) @@ -672,9 +687,9 @@ label = "S-HCt", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Ct u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) @@ -684,9 +699,9 @@ label = "S-HCb", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cb u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cb u0 {1,S} """, kinetics = None, ) @@ -696,9 +711,9 @@ label = "S-HCO", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 CO u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 CO u0 {1,S} """, kinetics = None, ) @@ -708,22 +723,22 @@ label = "S-HCO(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 CO u0 {1,S} {4,S} -4 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 CO u0 {1,S} {4,S} +4 H u0 {3,S} """, kinetics = None, ) entry( index = 51, - label = "S-HC=S", + label = "S-HCS", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 CS u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 CS u0 {1,S} """, kinetics = None, ) @@ -733,9 +748,9 @@ label = "S-CC", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 C u0 {1,S} -3 C u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) @@ -745,9 +760,9 @@ label = "S-CsCs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -757,7 +772,7 @@ label = "S-Cs(NonDe)Cs(NonDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -775,15 +790,15 @@ label = "S-Cs(HHH)Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -793,15 +808,15 @@ label = "S-Cs(HHH)Cs(CsHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -811,15 +826,15 @@ label = "S-Cs(CsHH)Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -829,15 +844,15 @@ label = "S-Cs(HHH)Cs(CsCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -847,15 +862,15 @@ label = "S-Cs(CsCsH)Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -865,15 +880,15 @@ label = "S-Cs(HHH)Cs(CsCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -883,15 +898,15 @@ label = "S-Cs(CsCsCs)Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -901,15 +916,15 @@ label = "S-Cs(CsHH)Cs(CsHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cs u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -919,15 +934,15 @@ label = "S-Cs(CsHH)Cs(CsCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 Cs u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -937,15 +952,15 @@ label = "S-Cs(CsCsH)Cs(CsHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 Cs u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -955,15 +970,15 @@ label = "S-Cs(CsHH)Cs(CsCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -973,15 +988,15 @@ label = "S-Cs(CsCsCs)Cs(CsHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -991,15 +1006,15 @@ label = "S-Cs(CsCsH)Cs(CsCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -1009,15 +1024,15 @@ label = "S-Cs(CsCsH)Cs(CsCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -1027,15 +1042,15 @@ label = "S-Cs(CsCsCs)Cs(CsCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -1045,15 +1060,15 @@ label = "S-Cs(CsCsCs)Cs(CsCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} """, kinetics = None, ) @@ -1063,15 +1078,15 @@ label = "S-Cs(NonDe)Cs(De)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 R u0 {3,S} -9 R u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 R u0 {3,S} +9 R u0 {3,S} """, kinetics = None, ) @@ -1081,15 +1096,15 @@ label = "S-Cs(NonDe)Cs(OneDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 [H,Cs] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 [H,Cs] u0 {3,S} +9 [H,Cs] u0 {3,S} """, kinetics = None, ) @@ -1099,15 +1114,15 @@ label = "S-Cs(HHH)Cs(CdHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -1117,15 +1132,15 @@ label = "S-Cs(HHH)Cs(CdCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -1135,15 +1150,15 @@ label = "S-Cs(HHH)Cs(CdCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} """, kinetics = None, ) @@ -1153,15 +1168,15 @@ label = "S-Cs(HHH)Cs(CtHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -1171,15 +1186,15 @@ label = "S-Cs(HHH)Cs(CtCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -1189,15 +1204,15 @@ label = "S-Cs(HHH)Cs(CtCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} """, kinetics = None, ) @@ -1207,15 +1222,15 @@ label = "S-Cs(NonDe)Cs(TwoDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 [Cd,Ct,Cb,CO] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 [Cd,Ct,Cb,CO,CS] u0 {3,S} +9 [H,Cs] u0 {3,S} """, kinetics = None, ) @@ -1225,15 +1240,15 @@ label = "S-Cs(NonDe)Cs(ThreeDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 [Cd,Ct,Cb,CO] u0 {3,S} -9 [Cd,Ct,Cb,CO] u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 [Cd,Ct,Cb,CO,CS] u0 {3,S} +9 [Cd,Ct,Cb,CO,CS] u0 {3,S} """, kinetics = None, ) @@ -1243,15 +1258,15 @@ label = "S-Cs(De)Cs(NonDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 R u0 {3,S} -9 R u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 R u0 {3,S} +9 R u0 {3,S} """, kinetics = None, ) @@ -1261,15 +1276,15 @@ label = "S-Cs(OneDe)Cs(NonDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 [H,Cs] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 [H,Cs] u0 {3,S} +9 [H,Cs] u0 {3,S} """, kinetics = None, ) @@ -1279,15 +1294,15 @@ label = "S-Cs(CdHH)Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -1297,15 +1312,15 @@ label = "S-Cs(CdCsH)Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -1315,15 +1330,15 @@ label = "S-Cs(CdCsCs)Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} """, kinetics = None, ) @@ -1333,15 +1348,15 @@ label = "S-Cs(CtHH)Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -1351,15 +1366,15 @@ label = "S-Cs(CtCsH)Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -1369,15 +1384,15 @@ label = "S-Cs(CtCsCs)Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} """, kinetics = None, ) @@ -1387,15 +1402,15 @@ label = "S-Cs(TwoDe)Cs(NonDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 [Cd,Ct,Cb,CO] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 [Cd,Ct,Cb,CO,CS] u0 {3,S} +9 [H,Cs] u0 {3,S} """, kinetics = None, ) @@ -1405,15 +1420,15 @@ label = "S-Cs(ThreeDe)Cs(NonDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 [Cd,Ct,Cb,CO] u0 {3,S} -9 [Cd,Ct,Cb,CO] u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 [Cd,Ct,Cb,CO,CS] u0 {3,S} +9 [Cd,Ct,Cb,CO,CS] u0 {3,S} """, kinetics = None, ) @@ -1423,10 +1438,10 @@ label = "S-CsCd", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 Cs u0 {1,S} -4 C u0 {2,D} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cd u0 {1,S} {4,D} +3 Cs u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -1436,14 +1451,14 @@ label = "S-Cs(HHH)Cds(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -1453,14 +1468,14 @@ label = "S-Cs(CsHH)Cds(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -1470,14 +1485,14 @@ label = "S-Cs(CsCsH)Cds(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -1487,14 +1502,14 @@ label = "S-Cs(CsCsCs)Cds(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) @@ -1504,14 +1519,14 @@ label = "S-Cs(HHH)Cds(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -1521,14 +1536,14 @@ label = "S-Cs(CsHH)Cds(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -1538,14 +1553,14 @@ label = "S-Cs(CsCsH)Cds(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -1555,14 +1570,14 @@ label = "S-Cs(CsCsCs)Cds(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) @@ -1572,10 +1587,10 @@ label = "S-CdCs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 *2 Cs u0 {1,S} -4 C u0 {2,D} +1 *1 S2s u0 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} +3 *2 Cs u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -1585,14 +1600,14 @@ label = "S-Cds(H)Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -1602,14 +1617,14 @@ label = "S-Cds(H)Cs(CsHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -1619,14 +1634,14 @@ label = "S-Cds(H)Cs(CsCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -1636,14 +1651,14 @@ label = "S-Cds(H)Cs(CsCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) @@ -1653,14 +1668,14 @@ label = "S-Cds(Cs)Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -1670,14 +1685,14 @@ label = "S-Cds(Cs)Cs(CsHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -1687,14 +1702,14 @@ label = "S-Cds(Cs)Cs(CsCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -1704,14 +1719,14 @@ label = "S-Cds(Cs)Cs(CsCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) @@ -1721,9 +1736,9 @@ label = "S-CsCt", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -1733,12 +1748,12 @@ label = "S-Cs(HHH)Ct", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -1748,12 +1763,12 @@ label = "S-Cs(CsHH)Ct", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -1763,12 +1778,12 @@ label = "S-Cs(CsCsH)Ct", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -1778,12 +1793,12 @@ label = "S-Cs(CsCsCs)Ct", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -1793,9 +1808,9 @@ label = "S-CtCs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) @@ -1805,12 +1820,12 @@ label = "S-CtCs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -1820,12 +1835,12 @@ label = "S-CtCs(CsHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -1835,12 +1850,12 @@ label = "S-CtCs(CsCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -1850,12 +1865,12 @@ label = "S-CtCs(CsCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -1865,9 +1880,9 @@ label = "S-CsCb", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -1877,12 +1892,12 @@ label = "S-Cs(HHH)Cb", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -1892,12 +1907,12 @@ label = "S-Cs(CsHH)Cb", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -1907,12 +1922,12 @@ label = "S-Cs(CsCsH)Cb", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -1922,12 +1937,12 @@ label = "S-Cs(CsCsCs)Cb", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -1937,9 +1952,9 @@ label = "S-CbCs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) @@ -1949,12 +1964,12 @@ label = "S-CbCs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -1964,12 +1979,12 @@ label = "S-CbCs(CsHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -1979,12 +1994,12 @@ label = "S-CbCs(CsCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -1994,12 +2009,12 @@ label = "S-CbCs(CsCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -2009,9 +2024,9 @@ label = "S-CsCO", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Cs u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 CO u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -2021,9 +2036,9 @@ label = "S-COCs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Cs u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 CO u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) @@ -2033,9 +2048,9 @@ label = "S-CsC=S", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Cs u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 CS u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -2045,9 +2060,9 @@ label = "S-C=SCs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Cs u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 CS u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) @@ -2057,11 +2072,11 @@ label = "S-CdCd", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -5 C u0 {2,D} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} +5 C u0 {2,D} """, kinetics = None, ) @@ -2071,10 +2086,10 @@ label = "S-CdCt", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Ct u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -2084,10 +2099,10 @@ label = "S-CtCd", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 {2,S} {3,S} +2 Ct u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -2097,10 +2112,10 @@ label = "S-CdCb", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cb u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -2110,10 +2125,10 @@ label = "S-CbCd", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 {2,S} {3,S} +2 Cb u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -2123,10 +2138,10 @@ label = "S-CdCO", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 {2,S} {3,S} +2 *2 CO u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -2136,10 +2151,10 @@ label = "S-COCd", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 {2,S} {3,S} +2 CO u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -2149,10 +2164,10 @@ label = "S-CdC=S", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 {2,S} {3,S} +2 *2 CS u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -2162,10 +2177,10 @@ label = "S-C=SCd", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 {2,S} {3,S} +2 CS u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -2175,9 +2190,9 @@ label = "S-CtCt", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Ct u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Ct u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) @@ -2187,9 +2202,9 @@ label = "S-CtCb", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Ct u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cb u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) @@ -2199,9 +2214,9 @@ label = "S-CbCt", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Ct u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cb u0 {1,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) @@ -2211,9 +2226,9 @@ label = "S-CtCO", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Ct u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 CO u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) @@ -2223,9 +2238,9 @@ label = "S-COCt", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Ct u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 CO u0 {1,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) @@ -2235,9 +2250,9 @@ label = "S-CtC=S", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Ct u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 CS u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) @@ -2247,9 +2262,9 @@ label = "S-C=SCt", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Ct u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 CS u0 {1,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) @@ -2259,9 +2274,9 @@ label = "S-CbCb", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cb u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 Cb u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) @@ -2271,9 +2286,9 @@ label = "S-CbCO", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Cb u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 CO u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) @@ -2283,9 +2298,9 @@ label = "S-COCb", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Cb u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 CO u0 {1,S} +3 *2 Cb u0 {1,S} """, kinetics = None, ) @@ -2295,9 +2310,9 @@ label = "S-CbC=S", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Cb u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 CS u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) @@ -2307,9 +2322,9 @@ label = "S-C=SCb", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Cb u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 CS u0 {1,S} +3 *2 Cb u0 {1,S} """, kinetics = None, ) @@ -2319,9 +2334,9 @@ label = "S-COCO", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 CO u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 CO u0 {1,S} +3 CO u0 {1,S} """, kinetics = None, ) @@ -2331,9 +2346,9 @@ label = "S-COC=S", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 CO u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 CS u0 {1,S} +3 CO u0 {1,S} """, kinetics = None, ) @@ -2343,9 +2358,9 @@ label = "S-C=SCO", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 CO u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 CS u0 {1,S} +3 *2 CO u0 {1,S} """, kinetics = None, ) @@ -2355,9 +2370,9 @@ label = "S-C=SC=S", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 CS u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 CS u0 {1,S} +3 CS u0 {1,S} """, kinetics = None, ) @@ -2367,9 +2382,9 @@ label = "S-CS", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 S u0 {1,S} -3 C u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) @@ -2379,201 +2394,201 @@ label = "S-CsSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Cs u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( index = 160, - label = "S-Cs(HHH)Ss(H)", + label = "S-Cs(HHH)S2s(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 161, - label = "S-Cs(CsHH)Ss(H)", + label = "S-Cs(CsHH)S2s(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 162, - label = "S-Cs(CsCsH)Ss(H)", + label = "S-Cs(CsCsH)S2s(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 163, - label = "S-Cs(CsCsCs)Ss(H)", + label = "S-Cs(CsCsCs)S2s(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( index = 164, - label = "S-Cs(HHH)Ss(Cs)", + label = "S-Cs(HHH)S2s(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 165, - label = "S-Cs(CsHH)Ss(Cs)", + label = "S-Cs(CsHH)S2s(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 166, - label = "S-Cs(CsCsH)Ss(Cs)", + label = "S-Cs(CsCsH)S2s(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 167, - label = "S-Cs(CsCsCs)Ss(Cs)", + label = "S-Cs(CsCsCs)S2s(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( index = 168, - label = "S-Cs(HHH)Ss(Ss)", + label = "S-Cs(HHH)S2s(S2s)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Ss u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 S2s u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 169, - label = "S-Cs(CsHH)Ss(Ss)", + label = "S-Cs(CsHH)S2s(S2s)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Ss u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 S2s u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 170, - label = "S-Cs(CsCsH)Ss(Ss)", + label = "S-Cs(CsCsH)S2s(S2s)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Ss u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 S2s u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 171, - label = "S-Cs(CsCsCs)Ss(Ss)", + label = "S-Cs(CsCsCs)S2s(S2s)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Ss u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 S2s u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) @@ -2583,100 +2598,100 @@ label = "S-CdSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( index = 176, - label = "S-Cds(H)Ss(H)", + label = "S-Cds(H)S2s(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 H u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {6,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} +6 H u0 {2,S} """, kinetics = None, ) entry( index = 177, - label = "S-Cds(H)Ss(Cs)", + label = "S-Cds(H)S2s(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 Cs u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {6,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 178, - label = "S-Cds(H)Ss(Ss)", + label = "S-Cds(H)S2s(S2s)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 Ss u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {6,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( index = 179, - label = "S-Cds(Cs)Ss(H)", + label = "S-Cds(Cs)S2s(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 H u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {6,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} +6 H u0 {2,S} """, kinetics = None, ) entry( index = 180, - label = "S-Cds(Cs)Ss(Cs)", + label = "S-Cds(Cs)S2s(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 Cs u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {6,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 181, - label = "S-Cds(Cs)Ss(Ss)", + label = "S-Cds(Cs)S2s(S2s)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 Ss u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {6,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} +6 S2s u0 {2,S} """, kinetics = None, ) @@ -2686,9 +2701,9 @@ label = "S-CtSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Ct u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) @@ -2698,9 +2713,9 @@ label = "S-CbSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Cb u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) @@ -2710,9 +2725,9 @@ label = "S-COSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 CO u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 CO u0 {1,S} """, kinetics = None, ) @@ -2722,9 +2737,9 @@ label = "S-C=SSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 CS u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 CS u0 {1,S} """, kinetics = None, ) @@ -2734,9 +2749,9 @@ label = "S-SC", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 S u0 {1,S} -3 *2 C u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 S u0 {1,S} +3 *2 C u0 {1,S} """, kinetics = None, ) @@ -2746,201 +2761,201 @@ label = "S-SsCs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} -3 *2 Cs u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) entry( index = 185, - label = "S-Ss(H)Cs(HHH)", + label = "S-S2s(H)Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {4,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 186, - label = "S-Ss(H)Cs(CsHH)", + label = "S-S2s(H)Cs(CsHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {4,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 187, - label = "S-Ss(H)Cs(CsCsH)", + label = "S-S2s(H)Cs(CsCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {4,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 188, - label = "S-Ss(H)Cs(CsCsCs)", + label = "S-S2s(H)Cs(CsCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {4,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( index = 189, - label = "S-Ss(Cs)Cs(HHH)", + label = "S-S2s(Cs)Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {4,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 190, - label = "S-Ss(Cs)Cs(CsHH)", + label = "S-S2s(Cs)Cs(CsHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {4,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 191, - label = "S-Ss(Cs)Cs(CsCsH)", + label = "S-S2s(Cs)Cs(CsCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {4,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 192, - label = "S-Ss(Cs)Cs(CsCsCs)", + label = "S-S2s(Cs)Cs(CsCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {4,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( index = 193, - label = "S-Ss(Ss)Cs(HHH)", + label = "S-S2s(S2s)Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Ss u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {4,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 S2s u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 194, - label = "S-Ss(Ss)Cs(CsHH)", + label = "S-S2s(S2s)Cs(CsHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Ss u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {4,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 S2s u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 195, - label = "S-Ss(Ss)Cs(CsCsH)", + label = "S-S2s(S2s)Cs(CsCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Ss u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {4,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 S2s u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( index = 196, - label = "S-Ss(Ss)Cs(CsCsCs)", + label = "S-S2s(S2s)Cs(CsCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Ss u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {4,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 S2s u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) @@ -2950,100 +2965,100 @@ label = "S-SsCd", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( index = 201, - label = "S-Ss(H)Cds(H)", + label = "S-S2s(H)Cds(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 H u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {6,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} +6 H u0 {2,S} """, kinetics = None, ) entry( index = 202, - label = "S-Ss(Cs)Cds(H)", + label = "S-S2s(Cs)Cds(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 Cs u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {6,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 203, - label = "S-Ss(Ss)Cds(H)", + label = "S-S2s(S2s)Cds(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 Ss u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {6,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( index = 204, - label = "S-Ss(H)Cds(Cs)", + label = "S-S2s(H)Cds(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 H u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {6,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} +6 H u0 {2,S} """, kinetics = None, ) entry( index = 205, - label = "S-Ss(Cs)Cds(Cs)", + label = "S-S2s(Cs)Cds(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 Cs u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {6,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 206, - label = "S-Ss(Ss)Cds(Cs)", + label = "S-S2s(S2s)Cds(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 Ss u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {6,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} +6 S2s u0 {2,S} """, kinetics = None, ) @@ -3053,9 +3068,9 @@ label = "S-SsCt", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} -3 *2 Ct u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) @@ -3065,9 +3080,9 @@ label = "S-SsCb", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} -3 *2 Cb u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} +3 *2 Cb u0 {1,S} """, kinetics = None, ) @@ -3077,9 +3092,9 @@ label = "S-SsCO", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} -3 *2 CO u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} +3 *2 CO u0 {1,S} """, kinetics = None, ) @@ -3089,9 +3104,9 @@ label = "S-SsC=S", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} -3 *2 CS u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} +3 *2 CS u0 {1,S} """, kinetics = None, ) @@ -3101,48 +3116,48 @@ label = "S-SsH", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Ss u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( index = 209, - label = "S-Ss(H)H", + label = "S-S2s(H)H", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Ss u0 {1,S} {4,S} -4 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 S2s u0 {1,S} {4,S} +4 H u0 {3,S} """, kinetics = None, ) entry( index = 210, - label = "S-Ss(Cs)H", + label = "S-S2s(Cs)H", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Ss u0 {1,S} {4,S} -4 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 S2s u0 {1,S} {4,S} +4 Cs u0 {3,S} """, kinetics = None, ) entry( index = 211, - label = "S-Ss(Ss)H", + label = "S-S2s(S2s)H", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Ss u0 {1,S} {4,S} -4 Ss u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 S2s u0 {1,S} {4,S} +4 S2s u0 {3,S} """, kinetics = None, ) @@ -3152,9 +3167,9 @@ label = "S-HSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Ss u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 S2s u0 {1,S} """, kinetics = None, ) @@ -3164,10 +3179,10 @@ label = "S-HSs(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Ss u0 {1,S} {4,S} -4 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 S2s u0 {1,S} {4,S} +4 H u0 {3,S} """, kinetics = None, ) @@ -3177,23 +3192,23 @@ label = "S-HSs(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Ss u0 {1,S} {4,S} -4 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 S2s u0 {1,S} {4,S} +4 Cs u0 {3,S} """, kinetics = None, ) entry( index = 215, - label = "S-HSs(Ss)", + label = "S-HSs(S2s)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Ss u0 {1,S} {4,S} -4 Ss u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 S2s u0 {1,S} {4,S} +4 S2s u0 {3,S} """, kinetics = None, ) @@ -3203,135 +3218,135 @@ label = "S-SsSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Ss u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( index = 217, - label = "S-Ss(H)Ss(H)", + label = "S-S2s(H)S2s(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {5,S} -3 Ss u0 {1,S} {4,S} -4 H u0 {3,S} -5 H u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {5,S} +3 S2s u0 {1,S} {4,S} +4 H u0 {3,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 218, - label = "S-Ss(Cs)Ss(H)", + label = "S-S2s(Cs)S2s(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {5,S} -3 Ss u0 {1,S} {4,S} -4 Cs u0 {3,S} -5 H u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {5,S} +3 S2s u0 {1,S} {4,S} +4 Cs u0 {3,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 219, - label = "S-Ss(H)Ss(Cs)", + label = "S-S2s(H)S2s(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {5,S} -3 *2 Ss u0 {1,S} {4,S} -4 Cs u0 {3,S} -5 H u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {5,S} +3 *2 S2s u0 {1,S} {4,S} +4 Cs u0 {3,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 220, - label = "S-Ss(Ss)Ss(H)", + label = "S-S2s(S2s)S2s(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {5,S} -3 Ss u0 {1,S} {4,S} -4 Ss u0 {3,S} -5 H u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {5,S} +3 S2s u0 {1,S} {4,S} +4 S2s u0 {3,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 221, - label = "S-Ss(H)Ss(Ss)", + label = "S-S2s(H)S2s(S2s)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {5,S} -3 *2 Ss u0 {1,S} {4,S} -4 Ss u0 {3,S} -5 H u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {5,S} +3 *2 S2s u0 {1,S} {4,S} +4 S2s u0 {3,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 222, - label = "S-Ss(Cs)Ss(Cs)", + label = "S-S2s(Cs)S2s(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {5,S} -3 Ss u0 {1,S} {4,S} -4 Cs u0 {3,S} -5 Cs u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {5,S} +3 S2s u0 {1,S} {4,S} +4 Cs u0 {3,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 223, - label = "S-Ss(Cs)Ss(Ss)", + label = "S-S2s(Cs)S2s(S2s)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {5,S} -3 Ss u0 {1,S} {4,S} -4 Cs u0 {3,S} -5 Ss u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {5,S} +3 S2s u0 {1,S} {4,S} +4 Cs u0 {3,S} +5 S2s u0 {2,S} """, kinetics = None, ) entry( index = 224, - label = "S-Ss(Ss)Ss(Cs)", + label = "S-S2s(S2s)S2s(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {5,S} -3 *2 Ss u0 {1,S} {4,S} -4 Cs u0 {3,S} -5 Ss u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {5,S} +3 *2 S2s u0 {1,S} {4,S} +4 Cs u0 {3,S} +5 S2s u0 {2,S} """, kinetics = None, ) entry( index = 225, - label = "S-Ss(Ss)Ss(Ss)", + label = "S-S2s(S2s)S2s(S2s)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {5,S} -3 Ss u0 {1,S} {4,S} -4 Ss u0 {3,S} -5 Ss u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} {5,S} +3 S2s u0 {1,S} {4,S} +4 S2s u0 {3,S} +5 S2s u0 {2,S} """, kinetics = None, ) @@ -3341,9 +3356,9 @@ label = "S-RRrad", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 R!H u1 {1,S} -3 R u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 R!H u1 {1,S} +3 R u0 {1,S} """, kinetics = None, ) @@ -3353,8 +3368,8 @@ label = "Y_2centeradjbirad", group = """ -1 *3 [Ct,Os,Ss] u1 {2,[S,T]} -2 [Ct,Os,Ss] u1 {1,[S,T]} +1 *3 [Ct,Os,S2s] u1 {2,[S,T]} +2 [Ct,Os,S2s] u1 {1,[S,T]} """, kinetics = None, ) @@ -3364,8 +3379,8 @@ label = "S2b", group = """ -1 *3 Ss u1 {2,S} -2 Ss u1 {1,S} +1 *3 S2s u1 {2,S} +2 S2s u1 {1,S} """, kinetics = None, ) @@ -3592,10 +3607,10 @@ label = "CsJ-SsHH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -3605,10 +3620,10 @@ label = "CsJ-SsCsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -3618,10 +3633,10 @@ label = "CsJ-SsCsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -3631,10 +3646,10 @@ label = "CsJ-SsSsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -3644,10 +3659,10 @@ label = "CsJ-SsSsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -3657,10 +3672,10 @@ label = "CsJ-SsSsSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) @@ -3672,8 +3687,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [H,Cs,Os,Ss] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} +3 [H,Cs,Os,S2s] u0 {1,S} +4 [H,Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -3841,10 +3856,10 @@ label = "CsJ-OneDeOsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Os u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -3854,10 +3869,10 @@ label = "CsJ-OneDeSsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -3946,10 +3961,10 @@ label = "CsJ-OneDeOsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Os u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -3959,10 +3974,10 @@ label = "CsJ-OneDeSsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Ss u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -3972,10 +3987,10 @@ label = "CsJ-OneDeOsOs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Os u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) @@ -3985,10 +4000,10 @@ label = "CsJ-OneDeOsSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} -4 Ss u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Os u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) @@ -3998,10 +4013,10 @@ label = "CsJ-OneDeSsSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) @@ -4014,7 +4029,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} +4 [H,Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -4452,10 +4467,10 @@ label = "CsJ-TwoDeOs", group = """ -1 *3 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 Os u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) @@ -4465,10 +4480,10 @@ label = "CsJ-TwoDeSs", group = """ -1 *3 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 Ss u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) @@ -4478,10 +4493,10 @@ label = "CsJ-ThreeDe", group = """ -1 *3 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 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -4597,12 +4612,12 @@ entry( index = 237, - label = "CdsJ-Ss", + label = "CdsJ-S2s", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Ss u0 {1,S} +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -4730,11 +4745,11 @@ entry( index = 247, - label = "C=SJ-Ss", + label = "C=SJ-S2s", group = """ -1 *3 CS u1 {2,S} -2 Ss u0 {1,S} +1 *3 CS u1 {2,S} +2 S2s u0 {1,S} """, kinetics = None, ) @@ -4780,9 +4795,9 @@ label = "CO_rad/NonDe", group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cs,O] u0 {1,S} +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) @@ -4792,9 +4807,9 @@ label = "CO_rad/OneDe", group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -4859,8 +4874,8 @@ label = "O_rad/OneDe", group = """ -1 *3 O u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -4880,8 +4895,8 @@ label = "SsJ", group = """ -1 *3 Ss u1 {2,S} -2 R u0 {1,S} +1 *3 S2s u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) @@ -4891,8 +4906,8 @@ label = "SsJ-H", group = """ -1 *3 Ss u1 {2,S} -2 H u0 {1,S} +1 *3 S2s u1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) @@ -4902,19 +4917,19 @@ label = "SsJ-Cs", group = """ -1 *3 Ss u1 {2,S} -2 Cs u0 {1,S} +1 *3 S2s u1 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( index = 350, - label = "SsJ-Ss", + label = "SsJ-S2s", group = """ -1 *3 Ss u1 {2,S} -2 Ss u0 {1,S} +1 *3 S2s u1 {2,S} +2 S2s u0 {1,S} """, kinetics = None, ) @@ -4924,7 +4939,7 @@ label = "SsJ-OneDe", group = """ -1 *3 Ss u1 {2,S} +1 *3 S2s u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, @@ -4935,9 +4950,9 @@ label = "SsJ-Cd", group = """ -1 *3 Ss u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 *3 S2s u1 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) @@ -4947,8 +4962,8 @@ label = "SsJ-Ct", group = """ -1 *3 Ss u1 {2,S} -2 Ct u0 {1,S} +1 *3 S2s u1 {2,S} +2 Ct u0 {1,S} """, kinetics = None, ) @@ -4958,8 +4973,8 @@ label = "SsJ-Cb", group = """ -1 *3 Ss u1 {2,S} -2 Cb u0 {1,S} +1 *3 S2s u1 {2,S} +2 Cb u0 {1,S} """, kinetics = None, ) @@ -4969,8 +4984,8 @@ label = "SsJ-CO", group = """ -1 *3 Ss u1 {2,S} -2 CO u0 {1,S} +1 *3 S2s u1 {2,S} +2 CO u0 {1,S} """, kinetics = None, ) @@ -4980,8 +4995,8 @@ label = "SsJ-C=S", group = """ -1 *3 Ss u1 {2,S} -2 CS u0 {1,S} +1 *3 S2s u1 {2,S} +2 CS u0 {1,S} """, kinetics = None, ) @@ -5013,7 +5028,7 @@ L4: S-CtH L4: S-CbH L4: S-COH - L4: S-C=SH + L4: S-CSH L3: S-HC L4: S-HCs L5: S-HCs(NonDe) @@ -5022,6 +5037,7 @@ L6: S-HCs(CsCsH) L6: S-HCs(CsCsCs) L6: S-HCs(CsOsH) + L6: S-HCs(CsSH) L5: S-HCs(OneDe) L6: S-HCs(CdHH) L6: S-HCs(CdCsH) @@ -5038,7 +5054,7 @@ L4: S-HCb L4: S-HCO L5: S-HCO(H) - L4: S-HC=S + L4: S-HCS L3: S-CC L4: S-CsCs L5: S-Cs(NonDe)Cs(NonDe) @@ -5147,72 +5163,72 @@ L4: S-C=SC=S L3: S-CS L4: S-CsSs - L5: S-Cs(HHH)Ss(H) - L5: S-Cs(CsHH)Ss(H) - L5: S-Cs(CsCsH)Ss(H) - L5: S-Cs(CsCsCs)Ss(H) - L5: S-Cs(HHH)Ss(Cs) - L5: S-Cs(CsHH)Ss(Cs) - L5: S-Cs(CsCsH)Ss(Cs) - L5: S-Cs(CsCsCs)Ss(Cs) - L5: S-Cs(HHH)Ss(Ss) - L5: S-Cs(CsHH)Ss(Ss) - L5: S-Cs(CsCsH)Ss(Ss) - L5: S-Cs(CsCsCs)Ss(Ss) + L5: S-Cs(HHH)S2s(H) + L5: S-Cs(CsHH)S2s(H) + L5: S-Cs(CsCsH)S2s(H) + L5: S-Cs(CsCsCs)S2s(H) + L5: S-Cs(HHH)S2s(Cs) + L5: S-Cs(CsHH)S2s(Cs) + L5: S-Cs(CsCsH)S2s(Cs) + L5: S-Cs(CsCsCs)S2s(Cs) + L5: S-Cs(HHH)S2s(S2s) + L5: S-Cs(CsHH)S2s(S2s) + L5: S-Cs(CsCsH)S2s(S2s) + L5: S-Cs(CsCsCs)S2s(S2s) L4: S-CdSs - L5: S-Cds(H)Ss(H) - L5: S-Cds(H)Ss(Cs) - L5: S-Cds(H)Ss(Ss) - L5: S-Cds(Cs)Ss(H) - L5: S-Cds(Cs)Ss(Cs) - L5: S-Cds(Cs)Ss(Ss) + L5: S-Cds(H)S2s(H) + L5: S-Cds(H)S2s(Cs) + L5: S-Cds(H)S2s(S2s) + L5: S-Cds(Cs)S2s(H) + L5: S-Cds(Cs)S2s(Cs) + L5: S-Cds(Cs)S2s(S2s) L4: S-CtSs L4: S-CbSs L4: S-COSs L4: S-C=SSs L3: S-SC L4: S-SsCs - L5: S-Ss(H)Cs(HHH) - L5: S-Ss(H)Cs(CsHH) - L5: S-Ss(H)Cs(CsCsH) - L5: S-Ss(H)Cs(CsCsCs) - L5: S-Ss(Cs)Cs(HHH) - L5: S-Ss(Cs)Cs(CsHH) - L5: S-Ss(Cs)Cs(CsCsH) - L5: S-Ss(Cs)Cs(CsCsCs) - L5: S-Ss(Ss)Cs(HHH) - L5: S-Ss(Ss)Cs(CsHH) - L5: S-Ss(Ss)Cs(CsCsH) - L5: S-Ss(Ss)Cs(CsCsCs) + L5: S-S2s(H)Cs(HHH) + L5: S-S2s(H)Cs(CsHH) + L5: S-S2s(H)Cs(CsCsH) + L5: S-S2s(H)Cs(CsCsCs) + L5: S-S2s(Cs)Cs(HHH) + L5: S-S2s(Cs)Cs(CsHH) + L5: S-S2s(Cs)Cs(CsCsH) + L5: S-S2s(Cs)Cs(CsCsCs) + L5: S-S2s(S2s)Cs(HHH) + L5: S-S2s(S2s)Cs(CsHH) + L5: S-S2s(S2s)Cs(CsCsH) + L5: S-S2s(S2s)Cs(CsCsCs) L4: S-SsCd - L5: S-Ss(H)Cds(H) - L5: S-Ss(Cs)Cds(H) - L5: S-Ss(Ss)Cds(H) - L5: S-Ss(H)Cds(Cs) - L5: S-Ss(Cs)Cds(Cs) - L5: S-Ss(Ss)Cds(Cs) + L5: S-S2s(H)Cds(H) + L5: S-S2s(Cs)Cds(H) + L5: S-S2s(S2s)Cds(H) + L5: S-S2s(H)Cds(Cs) + L5: S-S2s(Cs)Cds(Cs) + L5: S-S2s(S2s)Cds(Cs) L4: S-SsCt L4: S-SsCb L4: S-SsCO L4: S-SsC=S L3: S-SsH - L4: S-Ss(H)H - L4: S-Ss(Cs)H - L4: S-Ss(Ss)H + L4: S-S2s(H)H + L4: S-S2s(Cs)H + L4: S-S2s(S2s)H L3: S-HSs L4: S-HSs(H) L4: S-HSs(Cs) - L4: S-HSs(Ss) + L4: S-HSs(S2s) L3: S-SsSs - L4: S-Ss(H)Ss(H) - L4: S-Ss(Cs)Ss(H) - L4: S-Ss(H)Ss(Cs) - L4: S-Ss(Ss)Ss(H) - L4: S-Ss(H)Ss(Ss) - L4: S-Ss(Cs)Ss(Cs) - L4: S-Ss(Cs)Ss(Ss) - L4: S-Ss(Ss)Ss(Cs) - L4: S-Ss(Ss)Ss(Ss) + L4: S-S2s(H)S2s(H) + L4: S-S2s(Cs)S2s(H) + L4: S-S2s(H)S2s(Cs) + L4: S-S2s(S2s)S2s(H) + L4: S-S2s(H)S2s(S2s) + L4: S-S2s(Cs)S2s(Cs) + L4: S-S2s(Cs)S2s(S2s) + L4: S-S2s(S2s)S2s(Cs) + L4: S-S2s(S2s)S2s(S2s) L2: S-RRrad L1: YJ L2: Y_2centeradjbirad @@ -5312,7 +5328,7 @@ L4: CdsJ-CO L4: CdsJ-C=S L4: CdsJ-Os - L4: CdsJ-Ss + L4: CdsJ-S2s L3: CtJ L3: CbJ L3: C=SJ @@ -5324,7 +5340,7 @@ L4: C=SJ-CO L4: C=SJ-C=S L4: C=SJ-Os - L4: C=SJ-Ss + L4: C=SJ-S2s L3: CO_rad L4: CO_pri_rad L4: CO_sec_rad @@ -5340,7 +5356,7 @@ L3: SsJ L4: SsJ-H L4: SsJ-Cs - L4: SsJ-Ss + L4: SsJ-S2s L4: SsJ-OneDe L5: SsJ-Cd L5: SsJ-Ct diff --git a/input/kinetics/families/SubstitutionS/rules.py b/input/kinetics/families/SubstitutionS/rules.py index 9e5de6012f..7d18896b1e 100644 --- a/input/kinetics/families/SubstitutionS/rules.py +++ b/input/kinetics/families/SubstitutionS/rules.py @@ -743,7 +743,7 @@ entry( index = 49, - label = "S-Ss(H)Cs(HHH);HJ", + label = "S-S2s(H)Cs(HHH);HJ", kinetics = ArrheniusEP( A = (9.44e+07, 'cm^3/(mol*s)'), n = 1.64, @@ -758,7 +758,7 @@ entry( index = 50, - label = "S-Ss(Cs)Cs(HHH);HJ", + label = "S-S2s(Cs)Cs(HHH);HJ", kinetics = ArrheniusEP( A = (7.47e+07, 'cm^3/(mol*s)'), n = 1.66, @@ -788,7 +788,7 @@ entry( index = 52, - label = "S-Cs(HHH)Ss(H);HJ", + label = "S-Cs(HHH)S2s(H);HJ", kinetics = ArrheniusEP( A = (4.07e+08, 'cm^3/(mol*s)'), n = 1.6, @@ -818,7 +818,7 @@ entry( index = 54, - label = "S-Cs(HHH)Ss(Cs);HJ", + label = "S-Cs(HHH)S2s(Cs);HJ", kinetics = ArrheniusEP( A = (5.31e+08, 'cm^3/(mol*s)'), n = 1.6, @@ -863,7 +863,7 @@ entry( index = 57, - label = "S-Cs(HHH)Ss(H);CsJ-HHH", + label = "S-Cs(HHH)S2s(H);CsJ-HHH", kinetics = ArrheniusEP( A = (2020, 'cm^3/(mol*s)'), n = 2.72, @@ -878,7 +878,7 @@ entry( index = 58, - label = "S-Cs(HHH)Ss(Cs);CsJ-HHH", + label = "S-Cs(HHH)S2s(Cs);CsJ-HHH", kinetics = ArrheniusEP( A = (5130, 'cm^3/(mol*s)'), n = 2.66, @@ -893,7 +893,7 @@ entry( index = 59, - label = "S-Ss(H)Ss(H);HJ", + label = "S-S2s(H)S2s(H);HJ", kinetics = ArrheniusEP( A = (3.47e+08, 'cm^3/(mol*s)'), n = 1.64, @@ -908,7 +908,7 @@ entry( index = 60, - label = "S-HSs(Ss);HJ", + label = "S-HSs(S2s);HJ", kinetics = ArrheniusEP( A = (2.34e+09, 'cm^3/(mol*s)'), n = 1.56, @@ -923,7 +923,7 @@ entry( index = 61, - label = "S-Ss(Cs)Ss(H);HJ", + label = "S-S2s(Cs)S2s(H);HJ", kinetics = ArrheniusEP( A = (6.14e+08, 'cm^3/(mol*s)'), n = 1.63, @@ -938,7 +938,7 @@ entry( index = 62, - label = "S-Cs(HHH)Ss(Ss);HJ", + label = "S-Cs(HHH)S2s(S2s);HJ", kinetics = ArrheniusEP( A = (5.07e+08, 'cm^3/(mol*s)'), n = 1.58, @@ -953,7 +953,7 @@ entry( index = 63, - label = "S-Ss(Ss)Cs(HHH);HJ", + label = "S-S2s(S2s)Cs(HHH);HJ", kinetics = ArrheniusEP( A = (8.23e+07, 'cm^3/(mol*s)'), n = 1.64, @@ -968,7 +968,7 @@ entry( index = 64, - label = "S-Ss(H)Ss(Cs);HJ", + label = "S-S2s(H)S2s(Cs);HJ", kinetics = ArrheniusEP( A = (1.8e+08, 'cm^3/(mol*s)'), n = 1.66, @@ -983,7 +983,7 @@ entry( index = 65, - label = "S-HSs(Ss);HJ", + label = "S-HSs(S2s);HJ", kinetics = ArrheniusEP( A = (2.9e+09, 'cm^3/(mol*s)'), n = 1.58, @@ -998,7 +998,7 @@ entry( index = 66, - label = "S-Ss(Ss)Cs(HHH);HJ", + label = "S-S2s(S2s)Cs(HHH);HJ", kinetics = ArrheniusEP( A = (6.95e+07, 'cm^3/(mol*s)'), n = 1.64, @@ -1013,7 +1013,7 @@ entry( index = 67, - label = "S-Ss(Cs)Ss(Cs);HJ", + label = "S-S2s(Cs)S2s(Cs);HJ", kinetics = ArrheniusEP( A = (3.96e+08, 'cm^3/(mol*s)'), n = 1.66, @@ -1028,7 +1028,7 @@ entry( index = 68, - label = "S-Cs(HHH)Ss(Ss);HJ", + label = "S-Cs(HHH)S2s(S2s);HJ", kinetics = ArrheniusEP( A = (7.39e+08, 'cm^3/(mol*s)'), n = 1.61, @@ -1043,7 +1043,7 @@ entry( index = 69, - label = "S-Ss(H)Ss(H);CsJ-HHH", + label = "S-S2s(H)S2s(H);CsJ-HHH", kinetics = ArrheniusEP( A = (2410, 'cm^3/(mol*s)'), n = 2.7, @@ -1058,7 +1058,7 @@ entry( index = 70, - label = "S-HSs(Ss);CsJ-HHH", + label = "S-HSs(S2s);CsJ-HHH", kinetics = ArrheniusEP( A = (10700, 'cm^3/(mol*s)'), n = 2.68, @@ -1073,7 +1073,7 @@ entry( index = 71, - label = "S-Ss(H)Ss(Cs);CsJ-HHH", + label = "S-S2s(H)S2s(Cs);CsJ-HHH", kinetics = ArrheniusEP( A = (3560, 'cm^3/(mol*s)'), n = 2.61, @@ -1088,7 +1088,7 @@ entry( index = 72, - label = "S-Cs(HHH)Ss(Ss);CsJ-HHH", + label = "S-Cs(HHH)S2s(S2s);CsJ-HHH", kinetics = ArrheniusEP( A = (3850, 'cm^3/(mol*s)'), n = 2.69, @@ -1103,7 +1103,7 @@ entry( index = 73, - label = "S-Ss(Cs)Ss(H);CsJ-HHH", + label = "S-S2s(Cs)S2s(H);CsJ-HHH", kinetics = ArrheniusEP( A = (2490, 'cm^3/(mol*s)'), n = 2.69, @@ -1118,7 +1118,7 @@ entry( index = 74, - label = "S-Cs(HHH)Ss(Ss);CsJ-HHH", + label = "S-Cs(HHH)S2s(S2s);CsJ-HHH", kinetics = ArrheniusEP( A = (6060, 'cm^3/(mol*s)'), n = 2.68, @@ -1133,7 +1133,7 @@ entry( index = 75, - label = "S-Ss(Cs)Ss(Cs);CsJ-HHH", + label = "S-S2s(Cs)S2s(Cs);CsJ-HHH", kinetics = ArrheniusEP( A = (3710, 'cm^3/(mol*s)'), n = 2.65, @@ -1148,7 +1148,7 @@ entry( index = 76, - label = "S-Cs(HHH)Ss(Ss);CsJ-HHH", + label = "S-Cs(HHH)S2s(S2s);CsJ-HHH", kinetics = ArrheniusEP( A = (5430, 'cm^3/(mol*s)'), n = 2.68, @@ -1883,7 +1883,7 @@ entry( index = 125, - label = "S-Ss(H)H;CsJ-HHH", + label = "S-S2s(H)H;CsJ-HHH", kinetics = ArrheniusEP( A = (44.4, 'cm^3/(mol*s)'), n = 3.04, @@ -1898,7 +1898,7 @@ entry( index = 126, - label = "S-Ss(Cs)H;CsJ-HHH", + label = "S-S2s(Cs)H;CsJ-HHH", kinetics = ArrheniusEP( A = (11.3, 'cm^3/(mol*s)'), n = 3.03, @@ -2048,7 +2048,7 @@ entry( index = 135, - label = "S-Ss(H)H;SsJ-H", + label = "S-S2s(H)H;SsJ-H", kinetics = ArrheniusEP( A = (26.7, 'cm^3/(mol*s)'), n = 3.36, @@ -2063,7 +2063,7 @@ entry( index = 136, - label = "S-HH;SsJ-Ss", + label = "S-HH;SsJ-S2s", kinetics = ArrheniusEP( A = (0.859, 'cm^3/(mol*s)'), n = 3.89, @@ -2078,7 +2078,7 @@ entry( index = 137, - label = "S-Ss(Cs)H;SsJ-H", + label = "S-S2s(Cs)H;SsJ-H", kinetics = ArrheniusEP( A = (83.6, 'cm^3/(mol*s)'), n = 3.33, @@ -2093,7 +2093,7 @@ entry( index = 138, - label = "S-Cs(HHH)H;SsJ-Ss", + label = "S-Cs(HHH)H;SsJ-S2s", kinetics = ArrheniusEP( A = (0.0413, 'cm^3/(mol*s)'), n = 4.06, @@ -2108,7 +2108,7 @@ entry( index = 139, - label = "S-Ss(Ss)H;CsJ-HHH", + label = "S-S2s(S2s)H;CsJ-HHH", kinetics = ArrheniusEP( A = (68.5, 'cm^3/(mol*s)'), n = 3.02, @@ -2123,7 +2123,7 @@ entry( index = 140, - label = "S-Ss(H)H;SsJ-Cs", + label = "S-S2s(H)H;SsJ-Cs", kinetics = ArrheniusEP( A = (0.0202, 'cm^3/(mol*s)'), n = 4.3, @@ -2138,7 +2138,7 @@ entry( index = 141, - label = "S-HH;SsJ-Ss", + label = "S-HH;SsJ-S2s", kinetics = ArrheniusEP( A = (1.67, 'cm^3/(mol*s)'), n = 3.91, @@ -2153,7 +2153,7 @@ entry( index = 142, - label = "S-Ss(Ss)H;CsJ-HHH", + label = "S-S2s(S2s)H;CsJ-HHH", kinetics = ArrheniusEP( A = (12.4, 'cm^3/(mol*s)'), n = 3.01, @@ -2168,7 +2168,7 @@ entry( index = 143, - label = "S-Ss(Cs)H;SsJ-Cs", + label = "S-S2s(Cs)H;SsJ-Cs", kinetics = ArrheniusEP( A = (0.0168, 'cm^3/(mol*s)'), n = 4.25, @@ -2183,7 +2183,7 @@ entry( index = 144, - label = "S-Cs(HHH)H;SsJ-Ss", + label = "S-Cs(HHH)H;SsJ-S2s", kinetics = ArrheniusEP( A = (0.0198, 'cm^3/(mol*s)'), n = 4.09, @@ -2198,7 +2198,7 @@ entry( index = 145, - label = "S-Ss(H)Cs(HHH);SsJ-H", + label = "S-S2s(H)Cs(HHH);SsJ-H", kinetics = ArrheniusEP( A = (467, 'cm^3/(mol*s)'), n = 3, @@ -2213,7 +2213,7 @@ entry( index = 146, - label = "S-HCs(HHH);SsJ-Ss", + label = "S-HCs(HHH);SsJ-S2s", kinetics = ArrheniusEP( A = (1.08, 'cm^3/(mol*s)'), n = 3.79, @@ -2228,7 +2228,7 @@ entry( index = 147, - label = "S-Ss(H)Cs(HHH);SsJ-Cs", + label = "S-S2s(H)Cs(HHH);SsJ-Cs", kinetics = ArrheniusEP( A = (0.923, 'cm^3/(mol*s)'), n = 3.83, @@ -2243,7 +2243,7 @@ entry( index = 148, - label = "S-Cs(HHH)Cs(HHH);SsJ-Ss", + label = "S-Cs(HHH)Cs(HHH);SsJ-S2s", kinetics = ArrheniusEP( A = (0.607, 'cm^3/(mol*s)'), n = 3.8, @@ -2258,7 +2258,7 @@ entry( index = 149, - label = "S-Ss(Cs)Cs(HHH);SsJ-H", + label = "S-S2s(Cs)Cs(HHH);SsJ-H", kinetics = ArrheniusEP( A = (2370, 'cm^3/(mol*s)'), n = 3, @@ -2273,7 +2273,7 @@ entry( index = 150, - label = "S-Cs(HHH)Cs(HHH);SsJ-Ss", + label = "S-Cs(HHH)Cs(HHH);SsJ-S2s", kinetics = ArrheniusEP( A = (2.05, 'cm^3/(mol*s)'), n = 3.8, @@ -2288,7 +2288,7 @@ entry( index = 151, - label = "S-Ss(Cs)Cs(HHH);SsJ-Cs", + label = "S-S2s(Cs)Cs(HHH);SsJ-Cs", kinetics = ArrheniusEP( A = (1.07, 'cm^3/(mol*s)'), n = 3.86, @@ -2303,7 +2303,7 @@ entry( index = 152, - label = "S-Cs(HHH)Cs(HHH);SsJ-Ss", + label = "S-Cs(HHH)Cs(HHH);SsJ-S2s", kinetics = ArrheniusEP( A = (0.615, 'cm^3/(mol*s)'), n = 3.78, diff --git a/input/kinetics/families/Substitution_O/groups.py b/input/kinetics/families/Substitution_O/groups.py index 99505b0a5e..828607bceb 100644 --- a/input/kinetics/families/Substitution_O/groups.py +++ b/input/kinetics/families/Substitution_O/groups.py @@ -26,7 +26,7 @@ entry( index = 2, label = "YJ", - group = "OR{Y_2centeradjbirad, HJ, CJ, OJ, Y_1centerbirad, NJ}", + group = "OR{Y_2centeradjbirad, HJ, CJ, OJ, Y_1centerbirad, NJ, SJ}", kinetics = None, ) @@ -158,12 +158,12 @@ label = "O-Cs(OneDe)H", group = """ -1 *1 Os u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [H,Cs] u0 {3,S} -6 [Cd,CO,Ct,Cb] u0 {3,S} +1 *1 Os u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 [H,Cs] u0 {3,S} +5 [H,Cs] u0 {3,S} +6 [Cd,CO,CS,Ct,Cb] u0 {3,S} """, kinetics = None, ) @@ -263,12 +263,12 @@ label = "O-Cs(TwoDe)H", group = """ -1 *1 Os u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [Cd,CO,Ct,Cb] u0 {3,S} -6 [Cd,CO,Ct,Cb] u0 {3,S} +1 *1 Os u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 [H,Cs] u0 {3,S} +5 [Cd,CO,CS,Ct,Cb] u0 {3,S} +6 [Cd,CO,CS,Ct,Cb] u0 {3,S} """, kinetics = None, ) @@ -278,12 +278,12 @@ label = "O-Cs(ThreeDe)H", group = """ -1 *1 Os u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [Cd,CO,Ct,Cb] u0 {3,S} -5 [Cd,CO,Ct,Cb] u0 {3,S} -6 [Cd,CO,Ct,Cb] u0 {3,S} +1 *1 Os u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 [Cd,CO,CS,Ct,Cb] u0 {3,S} +5 [Cd,CO,CS,Ct,Cb] u0 {3,S} +6 [Cd,CO,CS,Ct,Cb] u0 {3,S} """, kinetics = None, ) @@ -324,6 +324,18 @@ kinetics = None, ) +entry( + index = 23, + label = "O-CSH", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 CS u0 {1,S} +""", + kinetics = None, +) + entry( index = 24, label = "O-CdH", @@ -469,12 +481,12 @@ label = "O-HCs(OneDe)", group = """ -1 *1 Os u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [H,Cs] u0 {3,S} -6 [Cd,CO,Ct,Cb] u0 {3,S} +1 *1 Os u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 [H,Cs] u0 {3,S} +5 [H,Cs] u0 {3,S} +6 [Cd,CO,CS,Ct,Cb] u0 {3,S} """, kinetics = None, ) @@ -574,12 +586,12 @@ label = "O-HCs(TwoDe)", group = """ -1 *1 Os u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [Cd,CO,Ct,Cb] u0 {3,S} -6 [Cd,CO,Ct,Cb] u0 {3,S} +1 *1 Os u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 [H,Cs] u0 {3,S} +5 [Cd,CO,CS,Ct,Cb] u0 {3,S} +6 [Cd,CO,CS,Ct,Cb] u0 {3,S} """, kinetics = None, ) @@ -589,12 +601,12 @@ label = "O-HCs(ThreeDe)", group = """ -1 *1 Os u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [Cd,CO,Ct,Cb] u0 {3,S} -5 [Cd,CO,Ct,Cb] u0 {3,S} -6 [Cd,CO,Ct,Cb] u0 {3,S} +1 *1 Os u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 [Cd,CO,CS,Ct,Cb] u0 {3,S} +5 [Cd,CO,CS,Ct,Cb] u0 {3,S} +6 [Cd,CO,CS,Ct,Cb] u0 {3,S} """, kinetics = None, ) @@ -635,6 +647,18 @@ kinetics = None, ) +entry( + index = 46, + label = "O-HCS", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 CS u0 {1,S} +""", + kinetics = None, +) + entry( index = 47, label = "O-HCd", @@ -1011,15 +1035,15 @@ label = "O-Cs(NonDe)Cs(De)", group = """ -1 *1 Os u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 R u0 {3,S} -9 R u0 {3,S} +1 *1 Os u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 R u0 {3,S} +9 R u0 {3,S} """, kinetics = None, ) @@ -1029,15 +1053,15 @@ label = "O-Cs(NonDe)Cs(OneDe)", group = """ -1 *1 Os u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 [H,Cs] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 *1 Os u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 [H,Cs] u0 {3,S} +9 [H,Cs] u0 {3,S} """, kinetics = None, ) @@ -1155,15 +1179,15 @@ label = "O-Cs(NonDe)Cs(TwoDe)", group = """ -1 *1 Os u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 [Cd,Ct,Cb,CO] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 *1 Os u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 [Cd,Ct,Cb,CO,CS] u0 {3,S} +9 [H,Cs] u0 {3,S} """, kinetics = None, ) @@ -1173,15 +1197,15 @@ label = "O-Cs(NonDe)Cs(ThreeDe)", group = """ -1 *1 Os u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 [Cd,Ct,Cb,CO] u0 {3,S} -9 [Cd,Ct,Cb,CO] u0 {3,S} +1 *1 Os u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 [Cd,Ct,Cb,CO,CS] u0 {3,S} +9 [Cd,Ct,Cb,CO,CS] u0 {3,S} """, kinetics = None, ) @@ -1191,15 +1215,15 @@ label = "O-Cs(De)Cs(NonDe)", group = """ -1 *1 Os u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 R u0 {3,S} -9 R u0 {3,S} +1 *1 Os u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 R u0 {3,S} +9 R u0 {3,S} """, kinetics = None, ) @@ -1209,15 +1233,15 @@ label = "O-Cs(OneDe)Cs(NonDe)", group = """ -1 *1 Os u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 [H,Cs] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 *1 Os u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 [H,Cs] u0 {3,S} +9 [H,Cs] u0 {3,S} """, kinetics = None, ) @@ -1335,15 +1359,15 @@ label = "O-Cs(TwoDe)Cs(NonDe)", group = """ -1 *1 Os u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 [Cd,Ct,Cb,CO] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 *1 Os u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 [Cd,Ct,Cb,CO,CS] u0 {3,S} +9 [H,Cs] u0 {3,S} """, kinetics = None, ) @@ -1353,15 +1377,15 @@ label = "O-Cs(ThreeDe)Cs(NonDe)", group = """ -1 *1 Os u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO] u0 {3,S} -8 [Cd,Ct,Cb,CO] u0 {3,S} -9 [Cd,Ct,Cb,CO] u0 {3,S} +1 *1 Os u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} +7 [Cd,Ct,Cb,CO,CS] u0 {3,S} +8 [Cd,Ct,Cb,CO,CS] u0 {3,S} +9 [Cd,Ct,Cb,CO,CS] u0 {3,S} """, kinetics = None, ) @@ -1666,6 +1690,18 @@ kinetics = None, ) +entry( + index = 110, + label = "O-CsCS", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 *2 CS u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + entry( index = 111, label = "O-COCs", @@ -1678,6 +1714,18 @@ kinetics = None, ) +entry( + index = 111, + label = "O-CSCs", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 CS u0 {1,S} +3 *2 Cs u0 {1,S} +""", + kinetics = None, +) + entry( index = 112, label = "O-CtCt", @@ -1726,6 +1774,18 @@ kinetics = None, ) +entry( + index = 115, + label = "O-CtCS", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 *2 CS u0 {1,S} +3 Ct u0 {1,S} +""", + kinetics = None, +) + entry( index = 116, label = "O-COCt", @@ -1738,6 +1798,18 @@ kinetics = None, ) +entry( + index = 116, + label = "O-CSCt", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 CS u0 {1,S} +3 *2 Ct u0 {1,S} +""", + kinetics = None, +) + entry( index = 117, label = "O-CbCb", @@ -1762,6 +1834,18 @@ kinetics = None, ) +entry( + index = 118, + label = "O-CbCS", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 *2 CS u0 {1,S} +3 Cb u0 {1,S} +""", + kinetics = None, +) + entry( index = 119, label = "O-COCb", @@ -1774,14 +1858,38 @@ kinetics = None, ) +entry( + index = 119, + label = "O-CSCb", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 CS u0 {1,S} +3 *2 Cb u0 {1,S} +""", + kinetics = None, +) + entry( index = 120, label = "O-COCO", group = """ -1 *1 Os u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 CO u0 {1,S} +1 *1 Os u0 {2,S} {3,S} +2 *2 CO u0 {1,S} +3 [CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 120, + label = "O-CSCS", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 *2 CS u0 {1,S} +3 [CO,CS] u0 {1,S} """, kinetics = None, ) @@ -2149,6 +2257,19 @@ kinetics = None, ) +entry( + index = 145, + label = "O-CdCS", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 *2 CS u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} +""", + kinetics = None, +) + entry( index = 146, label = "O-COCd", @@ -2162,6 +2283,19 @@ kinetics = None, ) +entry( + index = 146, + label = "O-CSCd", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 CS u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} +""", + kinetics = None, +) + entry( index = 153, label = "O-CdCd", @@ -2176,6 +2310,18 @@ kinetics = None, ) +entry( + index = 1057, + label = "O-CSulfur", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 *2 S u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + entry( index = 157, label = "O-CS", @@ -2428,6 +2574,18 @@ kinetics = None, ) +entry( + index = 173, + label = "O-CSOs", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 *2 Os u0 {1,S} +3 CS u0 {1,S} +""", + kinetics = None, +) + entry( index = 174, label = "O-CdOs", @@ -2531,6 +2689,18 @@ kinetics = None, ) +entry( + index = 1082, + label = "O-SulfurC", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 S u0 {1,S} +3 *2 C u0 {1,S} +""", + kinetics = None, +) + entry( index = 182, label = "O-SC", @@ -2783,6 +2953,18 @@ kinetics = None, ) +entry( + index = 198, + label = "O-OsCS", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 Os u0 {1,S} +3 *2 CS u0 {1,S} +""", + kinetics = None, +) + entry( index = 199, label = "O-OsCd", @@ -3131,9 +3313,9 @@ label = "O-RRrad", group = """ -1 *1 Os u0 {2,S} {3,S} -2 *2 R!H u1 {1,S} -3 R u0 {1,S} +1 *1 Os u0 {2,S} {3,S} +2 *2 R!H u1 {1,S} +3 R u0 {1,S} """, kinetics = None, ) @@ -3143,7 +3325,7 @@ label = "Y_1centerbirad", group = """ -1 *3 [Cs,Cd,CO,O,N] u2 +1 *3 [Cs,Cd,CO,CS,O,N] u2 """, kinetics = None, ) @@ -3261,6 +3443,18 @@ kinetics = None, ) +entry( + index = 236, + label = "CdsJ-CS", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 CS u0 {1,S} +""", + kinetics = None, +) + entry( index = 238, label = "CdsJ-Os", @@ -3352,6 +3546,17 @@ kinetics = None, ) +entry( + index = 246, + label = "C=OJ-CS", + group = +""" +1 *3 CO u1 {2,S} +2 CS u0 {1,S} +""", + kinetics = None, +) + entry( index = 248, label = "C=OJ-Os", @@ -3375,6 +3580,95 @@ kinetics = None, ) +entry( + index = 400, + label = "C=SJ", + group = +""" +1 *3 CS u1 {2,S} +2 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 401, + label = "C=SJ-H", + group = +""" +1 *3 CS u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 402, + label = "C=SJ-Cs", + group = +""" +1 *3 CS u1 {2,S} +2 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 403, + label = "C=SJ-Ct", + group = +""" +1 *3 CS u1 {2,S} +2 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 404, + label = "C=SJ-Cb", + group = +""" +1 *3 CS u1 {2,S} +2 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 405, + label = "C=SJ-CO", + group = +""" +1 *3 CS u1 {2,S} +2 [CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 406, + label = "C=SJ-Os", + group = +""" +1 *3 CS u1 {2,S} +2 Os u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 407, + label = "C=SJ-Cd", + group = +""" +1 *3 CS u1 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} +""", + kinetics = None, +) + entry( index = 251, label = "CsJ", @@ -3523,10 +3817,10 @@ label = "CsJ-OneDe", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [H,Cs,Os] u0 {1,S} -4 [H,Cs,Os] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [H,Cs,Os] u0 {1,S} +4 [H,Cs,Os] u0 {1,S} """, kinetics = None, ) @@ -3536,10 +3830,10 @@ label = "CsJ-OneDeHH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -3583,6 +3877,19 @@ kinetics = None, ) +entry( + index = 272, + label = "CsJ-CSHH", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + entry( index = 273, label = "CsJ-CdHH", @@ -3602,10 +3909,10 @@ label = "CsJ-OneDeCsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -3668,10 +3975,10 @@ label = "CsJ-OneDeOsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Os u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -3681,10 +3988,10 @@ label = "CsJ-OneDeCsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -3747,10 +4054,10 @@ label = "CsJ-OneDeOsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Os u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -3760,10 +4067,10 @@ label = "CsJ-OneDeOsOs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Os u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) @@ -3773,10 +4080,10 @@ label = "CsJ-TwoDe", group = """ -1 *3 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 [H,Cs,Os,Os] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [H,Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -3786,10 +4093,10 @@ label = "CsJ-TwoDeH", group = """ -1 *3 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 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -3833,6 +4140,19 @@ kinetics = None, ) +entry( + index = 298, + label = "CsJ-CtCSH", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + entry( index = 299, label = "CsJ-CbCbH", @@ -3859,6 +4179,19 @@ kinetics = None, ) +entry( + index = 300, + label = "CsJ-CbCSH", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + entry( index = 301, label = "CsJ-COCOH", @@ -3872,6 +4205,19 @@ kinetics = None, ) +entry( + index = 301, + label = "CsJ-CSCSH", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 [CO,CS] u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + entry( index = 302, label = "CsJ-CdCtH", @@ -3914,6 +4260,20 @@ kinetics = None, ) +entry( + index = 304, + label = "CsJ-CdCSH", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + entry( index = 308, label = "CsJ-CdCdH", @@ -3934,10 +4294,10 @@ label = "CsJ-TwoDeCs", group = """ -1 *3 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 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -3981,6 +4341,19 @@ kinetics = None, ) +entry( + index = 314, + label = "CsJ-CtCSCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + entry( index = 315, label = "CsJ-CbCbCs", @@ -4007,6 +4380,19 @@ kinetics = None, ) +entry( + index = 316, + label = "CsJ-CbCSCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + entry( index = 317, label = "CsJ-COCOCs", @@ -4020,6 +4406,19 @@ kinetics = None, ) +entry( + index = 317, + label = "CsJ-CSCSCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 [CO,CS] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + entry( index = 318, label = "CsJ-CdCtCs", @@ -4062,6 +4461,20 @@ kinetics = None, ) +entry( + index = 320, + label = "CsJ-CdCSCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + entry( index = 324, label = "CsJ-CdCdCs", @@ -4082,10 +4495,23 @@ label = "CsJ-TwoDeOs", group = """ -1 *3 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 Os u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Os u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 328, + label = "CsJ-TwoDeSs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) @@ -4095,10 +4521,10 @@ label = "CsJ-ThreeDe", group = """ -1 *3 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 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -4108,8 +4534,8 @@ label = "Y_2centeradjbirad", group = """ -1 *3 [Os,Ct] u1 {2,[S,T]} -2 [Os,Ct] u1 {1,[S,T]} +1 *3 [Os,Ct,S2s] u1 {2,[S,T]} +2 [Os,Ct,S2s] u1 {1,[S,T]} """, kinetics = None, ) @@ -4136,6 +4562,17 @@ kinetics = None, ) +entry( + index = 1331, + label = "S2b", + group = +""" +1 *3 S2s u1 {2,S} +2 S2s u1 {1,S} +""", + kinetics = None, +) + entry( index = 333, label = "OJ", @@ -4195,8 +4632,8 @@ label = "OsJ-OneDe", group = """ -1 *3 Os u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 Os u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -4234,6 +4671,17 @@ kinetics = None, ) +entry( + index = 341, + label = "OsJ-CS", + group = +""" +1 *3 Os u1 {2,S} +2 CS u0 {1,S} +""", + kinetics = None, +) + entry( index = 342, label = "OsJ-Cd", @@ -4246,6 +4694,116 @@ kinetics = None, ) +entry( + index = 800, + label = "SJ", + group = +""" +1 *3 S u1 +""", + kinetics = None, +) + +entry( + index = 801, + label = "SsJ", + group = +""" +1 *3 S2s u1 {2,S} +2 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 802, + label = "SsJ-H", + group = +""" +1 *3 S2s u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 803, + label = "SsJ-Cs", + group = +""" +1 *3 S2s u1 {2,S} +2 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 804, + label = "SsJ-SOs", + group = +""" +1 *3 S2s u1 {2,S} +2 S2s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 805, + label = "SsJ-OneDe", + group = +""" +1 *3 S2s u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 806, + label = "SsJ-Ct", + group = +""" +1 *3 S2s u1 {2,S} +2 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 807, + label = "SsJ-Cb", + group = +""" +1 *3 S2s u1 {2,S} +2 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 808, + label = "SsJ-CO", + group = +""" +1 *3 S2s u1 {2,S} +2 [CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 809, + label = "SsJ-Cd", + group = +""" +1 *3 S2s u1 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} +""", + kinetics = None, +) + entry( index = 350, label = "NJ", @@ -4280,6 +4838,7 @@ L4: O-CtH L4: O-CbH L4: O-COH + L4: O-CSH L4: O-CdH L5: O-Cds(H)H L5: O-Cds(Cs)H @@ -4302,6 +4861,7 @@ L4: O-HCt L4: O-HCb L4: O-HCO + L4: O-HCS L4: O-HCd L5: O-HCds(H) L5: O-HCds(Cs) @@ -4365,16 +4925,23 @@ L5: O-CbCs(CsCsH) L5: O-CbCs(CsCsCs) L4: O-CsCO + L4: O-CsCS L4: O-COCs + L4: O-CSCs L4: O-CtCt L4: O-CtCb L4: O-CbCt L4: O-CtCO + L4: O-CtCS L4: O-COCt + L4: O-CSCt L4: O-CbCb L4: O-CbCO + L4: O-CbCS L4: O-COCb + L4: O-CSCb L4: O-COCO + L4: O-CSCS L4: O-CsCd L5: O-Cs(HHH)Cds(H) L5: O-Cs(CsHH)Cds(H) @@ -4398,7 +4965,9 @@ L4: O-CdCb L4: O-CbCd L4: O-CdCO + L4: O-CdCS L4: O-COCd + L4: O-CSCd L4: O-CdCd L3: O-CS L4: O-COss @@ -4417,6 +4986,7 @@ L4: O-CtOs L4: O-CbOs L4: O-COOs + L4: O-CSOs L4: O-CdOs L5: O-Cds(H)Os(H) L5: O-Cds(H)Os(Cs) @@ -4424,6 +4994,8 @@ L5: O-Cds(Cs)Os(H) L5: O-Cds(Cs)Os(Cs) L5: O-Cds(Cs)Os(Os) + L3: O-CSulfur + L3: O-SulfurC L3: O-SC L4: O-OsCs L5: O-Os(H)Cs(HHH) @@ -4441,6 +5013,7 @@ L4: O-OsCt L4: O-OsCb L4: O-OsCO + L4: O-OsCS L4: O-OsCd L5: O-Os(H)Cds(H) L5: O-Os(Cs)Cds(H) @@ -4471,6 +5044,7 @@ L2: Y_2centeradjbirad L3: O2b L3: C2b + L3: S2b L2: Y_1centerbirad L2: HJ L2: CJ @@ -4482,6 +5056,7 @@ L4: CdsJ-Ct L4: CdsJ-Cb L4: CdsJ-CO + L4: CdsJ-CS L4: CdsJ-Os L4: CdsJ-Cd L3: C=OJ @@ -4490,8 +5065,17 @@ L4: C=OJ-Ct L4: C=OJ-Cb L4: C=OJ-CO + L4: C=OJ-CS L4: C=OJ-Os L4: C=OJ-Cd + L3: C=SJ + L4: C=SJ-H + L4: C=SJ-Cs + L4: C=SJ-Ct + L4: C=SJ-Cb + L4: C=SJ-CO + L4: C=SJ-Os + L4: C=SJ-Cd L3: CsJ L4: CsJ-HHH L4: CsJ-CsHH @@ -4508,6 +5092,7 @@ L6: CsJ-CtHH L6: CsJ-CbHH L6: CsJ-COHH + L6: CsJ-CSHH L6: CsJ-CdHH L5: CsJ-OneDeCsH L6: CsJ-CtCsH @@ -4527,25 +5112,34 @@ L6: CsJ-CtCtH L6: CsJ-CtCbH L6: CsJ-CtCOH + L6: CsJ-CtCSH L6: CsJ-CbCbH L6: CsJ-CbCOH + L6: CsJ-CbCSH L6: CsJ-COCOH + L6: CsJ-CSCSH L6: CsJ-CdCtH L6: CsJ-CdCbH L6: CsJ-CdCOH + L6: CsJ-CdCSH L6: CsJ-CdCdH L5: CsJ-TwoDeCs L6: CsJ-CtCtCs L6: CsJ-CtCbCs L6: CsJ-CtCOCs + L6: CsJ-CtCSCs L6: CsJ-CbCbCs L6: CsJ-CbCOCs + L6: CsJ-CbCSCs L6: CsJ-COCOCs + L6: CsJ-CSCSCs L6: CsJ-CdCtCs L6: CsJ-CdCbCs L6: CsJ-CdCOCs + L6: CsJ-CdCSCs L6: CsJ-CdCdCs L5: CsJ-TwoDeOs + L5: CsJ-TwoDeSs L4: CsJ-ThreeDe L2: OJ L3: OsJ @@ -4556,7 +5150,18 @@ L5: OsJ-Ct L5: OsJ-Cb L5: OsJ-CO + L5: OsJ-CS L5: OsJ-Cd + L2: SJ + L3: SsJ + L4: SsJ-H + L4: SsJ-Cs + L4: SsJ-SOs + L4: SsJ-OneDe + L5: SsJ-Ct + L5: SsJ-Cb + L5: SsJ-CO + L5: SsJ-Cd L2: NJ """ ) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index caf918503d..93525fe89d 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -253,7 +253,7 @@ group = """ 1 *1 R!H u1 {2,S} -2 *4 Ss u0 {1,S} {3,S} +2 *4 S2s u0 {1,S} {3,S} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} """, @@ -588,7 +588,7 @@ group = """ 1 *1 R!H u1 {2,S} -2 *4 Ss u0 {1,S} {3,S} +2 *4 S2s u0 {1,S} {3,S} 3 *5 Cs u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} 5 *3 H u0 {4,S} @@ -603,7 +603,7 @@ """ 1 *1 R!H u1 {2,S} 2 *4 Cs u0 {1,S} {3,S} -3 *5 Ss u0 {2,S} {4,S} +3 *5 S2s u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} 5 *3 H u0 {4,S} """, @@ -1250,7 +1250,7 @@ 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} +4 *5 S2s u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} 6 *3 H u0 {5,S} """, diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index 9cf5b66c84..a89f9aeb99 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -21,9 +21,9 @@ authors = ["J. W. Allen", "C. F. Goldsmith", "W. H. Green"], title = u'Automatic Estimation of Pressure-Dependent Rate Coefficients', journal = "Phys. Chem. Chem. Phys.", - volume = "???", - pages = """???-???""", - year = "2011 (accepted)", + volume = "14", + pages = """1131-1155""", + year = "2012", ), referenceType = "theory", shortDesc = u"""CFG VTST calculations at RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level""", @@ -32,6 +32,7 @@ Quantum chemistry calculations at the RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level using Gaussian 03 and MOLPRO. High-pressure-limit rate coefficient computed using Variflex. +DOI: 10.1039/C1CP22765C """, ) @@ -49,9 +50,9 @@ authors = ["E. E. Dames", "W. H. Green"], title = u'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', journal = "Intl. J. Chem. Kin.", - volume = "???", - pages = """???-???""", - year = "2015", + volume = "48(9)", + pages = """544-555""", + year = "2016", ), referenceType = "theory", shortDesc = u"""TST calculations at M08SO/MG3S level""", @@ -60,6 +61,7 @@ Quantum chemistry calculations at the M08SO/MG3S level using Qchem. High-pressure-limit rate coefficient computed using Cantherm with 1D hindered rotor treatment. +DOI: 10.1002/kin.21015 """, ) @@ -77,9 +79,9 @@ authors = ["E. E. Dames", "W. H. Green"], title = u'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', journal = "Intl. J. Chem. Kin.", - volume = "???", - pages = """???-???""", - year = "2015", + volume = "48(9)", + pages = """544-555""", + year = "2016", ), referenceType = "theory", shortDesc = u"""TST calculations at M08SO/MG3S level""", @@ -88,6 +90,7 @@ Quantum chemistry calculations at the M08SO/MG3S level using Qchem. High-pressure-limit rate coefficient computed using Cantherm with 1D hindered rotor treatment. +DOI: 10.1002/kin.21015 """, ) diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/groups.py b/input/kinetics/families/intra_NO2_ONO_conversion/groups.py index 934807dc86..ab1bdfd86b 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/groups.py +++ b/input/kinetics/families/intra_NO2_ONO_conversion/groups.py @@ -23,10 +23,26 @@ label = "RNO2", group = """ -1 *1 R u0 {2,S} -2 *2 N5d u0 {1,S} {3,S} {4,D} -3 *3 Os u0 {2,S} -4 Od u0 {2,D} +1 *1 R u0 p0 c0 {2,S} +2 *2 N5d u0 p0 c+1 {1,S} {3,S} {4,D} +3 *3 Os u0 p3 c-1 {2,S} +4 Od u0 p2 c0 {2,D} +""", + kinetics = None, +) + +entry( + index = 2, + label = "CH3NO2", + group = +""" +1 *1 Cs u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 N5d u0 p0 c+1 {1,S} {3,S} {4,D} +3 *3 Os u0 p3 c-1 {2,S} +4 Od u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} """, kinetics = None, ) @@ -34,6 +50,7 @@ tree( """ L1: RNO2 + L2: CH3NO2 """ ) diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt b/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt index e69de29bb2..34dbd9d400 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt +++ b/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt @@ -0,0 +1,18 @@ +CH3NO2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 N u0 p0 c+1 {1,S} {3,S} {4,D} +3 *3 O u0 p3 c-1 {2,S} +4 O u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CH3ONO +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 O u0 p2 c0 {1,S} {3,S} +3 *2 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py b/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py index c1d28860a1..f84b560926 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py +++ b/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py @@ -7,3 +7,4 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ + diff --git a/input/kinetics/families/intra_OH_migration/groups.py b/input/kinetics/families/intra_OH_migration/groups.py index ea6718cbd3..83a178141e 100644 --- a/input/kinetics/families/intra_OH_migration/groups.py +++ b/input/kinetics/families/intra_OH_migration/groups.py @@ -4,7 +4,9 @@ name = "intra_OH_migration/groups" shortDesc = u"" longDesc = u""" - +Sulfur was added to this family, and is treated the same as oxygen. +Ideally we would like to branch this into a new family "intra_SH_migration" +once relevant kinetic data is available """ template(reactants=["RnOOH"], products=["HORO."], ownReverse=False) @@ -43,8 +45,8 @@ group = """ 1 *1 [C,Sid,Sis,N] u1 {2,S} -2 *2 O u0 {1,S} {3,S} -3 *3 O u0 {2,S} {4,S} +2 *2 [O,S] u0 {1,S} {3,S} +3 *3 [O,S] u0 {2,S} {4,S} 4 H u0 {3,S} """, kinetics = None, @@ -57,8 +59,8 @@ """ 1 *1 [C,Sid,Sis,N] u1 {2,[S,D]} 2 *4 [Cs,Cd,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} +3 *2 [O,S] u0 {2,S} {4,S} +4 *3 [O,S] u0 {3,S} {5,S} 5 H u0 {4,S} """, kinetics = None, @@ -71,8 +73,8 @@ """ 1 *1 [C,Sid,Sis,N] u1 {2,S} 2 *4 [Cs,Cd] u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} +3 *2 [O,S] u0 {2,S} {4,S} +4 *3 [O,S] u0 {3,S} {5,S} 5 H u0 {4,S} """, kinetics = None, @@ -85,8 +87,8 @@ """ 1 *1 [C,Sid,Sis,N] u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} +3 *2 [O,S] u0 {2,S} {4,S} +4 *3 [O,S] u0 {3,S} {5,S} 5 H u0 {4,S} """, kinetics = None, @@ -100,8 +102,8 @@ 1 *1 [C,Sid,Sis,N] u1 {2,[S,D]} 2 *4 [Cs,Cd,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} 3 *5 [Cs,Cd,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} +4 *2 [O,S] u0 {3,S} {5,S} +5 *3 [O,S] u0 {4,S} {6,S} 6 H u0 {5,S} """, kinetics = None, @@ -115,8 +117,8 @@ 1 *1 [C,Sid,Sis,N] u1 {2,S} 2 *4 [Cs,Cd] u0 {1,S} {3,S} 3 *5 [Cs,Cd] u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} +4 *2 [O,S] u0 {3,S} {5,S} +5 *3 [O,S] u0 {4,S} {6,S} 6 H u0 {5,S} """, kinetics = None, @@ -130,8 +132,8 @@ 1 *1 [C,Sid,Sis,N] u1 {2,S} 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} +4 *2 [O,S] u0 {3,S} {5,S} +5 *3 [O,S] u0 {4,S} {6,S} 6 H u0 {5,S} """, kinetics = None, @@ -145,8 +147,8 @@ 1 *1 [C,Sid,Sis,N] u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *5 [Cs,Cd] u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} +4 *2 [O,S] u0 {3,S} {5,S} +5 *3 [O,S] u0 {4,S} {6,S} 6 H u0 {5,S} """, kinetics = None, @@ -161,8 +163,8 @@ 2 *4 [Cs,Cd,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} 3 *6 [Cs,Cd,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} 4 *5 [Cs,Cd,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} +5 *2 [O,S] u0 {4,S} {6,S} +6 *3 [O,S] u0 {5,S} {7,S} 7 H u0 {6,S} """, kinetics = None, @@ -177,8 +179,8 @@ 2 *4 [Cs,Cd] u0 {1,S} {3,S} 3 *6 [Cs,Cd] u0 {2,S} {4,S} 4 *5 [Cs,Cd] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} +5 *2 [O,S] u0 {4,S} {6,S} +6 *3 [O,S] u0 {5,S} {7,S} 7 H u0 {6,S} """, kinetics = None, @@ -193,8 +195,8 @@ 2 *4 [Cs,Cd] 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} +5 *2 [O,S] u0 {4,S} {6,S} +6 *3 [O,S] u0 {5,S} {7,S} 7 H u0 {6,S} """, kinetics = None, @@ -209,8 +211,8 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *6 Cd u0 {2,D} {4,S} 4 *5 [Cs,Cd] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} +5 *2 [O,S] u0 {4,S} {6,S} +6 *3 [O,S] u0 {5,S} {7,S} 7 H u0 {6,S} """, kinetics = None, @@ -225,8 +227,8 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *6 [Cs,Cd] u0 {2,S} {4,S} 4 *5 [Cs,Cd] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} +5 *2 [O,S] u0 {4,S} {6,S} +6 *3 [O,S] u0 {5,S} {7,S} 7 H u0 {6,S} """, kinetics = None, @@ -241,8 +243,8 @@ 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} +5 *2 [O,S] u0 {4,S} {6,S} +6 *3 [O,S] u0 {5,S} {7,S} 7 H u0 {6,S} """, kinetics = None, @@ -285,8 +287,8 @@ label = "Cd_rad_out_ND", group = """ -1 *1 Cd u1 {2,S} -2 [Cs,O] u0 {1,S} +1 *1 Cd u1 {2,S} +2 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -296,8 +298,8 @@ label = "Cd_rad_out_De", group = """ -1 *1 Cd u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cd u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -355,9 +357,9 @@ label = "C_rad_out_H/NonDeO", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 O u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 [O,S] u0 {1,S} """, kinetics = None, ) @@ -367,9 +369,9 @@ label = "C_rad_out_H/OneDe", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -391,9 +393,9 @@ label = "C_rad_out_NonDe", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cs,O] u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cs,O,S] u0 {1,S} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -415,9 +417,9 @@ label = "C_rad_out_NDMustO", group = """ -1 *1 C u1 {2,S} {3,S} -2 O u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 O u0 {1,S} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -427,9 +429,9 @@ label = "C_rad_out_OneDe", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -439,9 +441,9 @@ label = "C_rad_out_OneDe/Cs", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -451,9 +453,9 @@ label = "C_rad_out_OneDe/O", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 O u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [O,S] u0 {1,S} """, kinetics = None, ) @@ -463,9 +465,9 @@ label = "C_rad_out_TwoDe", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/intra_substitutionCS_cyclization/groups.py b/input/kinetics/families/intra_substitutionCS_cyclization/groups.py index 1834fb69a0..9903d187a8 100644 --- a/input/kinetics/families/intra_substitutionCS_cyclization/groups.py +++ b/input/kinetics/families/intra_substitutionCS_cyclization/groups.py @@ -468,21 +468,21 @@ label = "CsJ-CdSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Ss u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( index = 67, - label = "CsJ-Ss", + label = "CsJ-S2s", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) @@ -492,9 +492,9 @@ label = "CsJ-SsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -504,9 +504,9 @@ label = "CsJ-SsCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -516,9 +516,9 @@ label = "CsJ-SsSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -528,7 +528,7 @@ label = "SsJ", group = """ -1 *3 Ss u1 +1 *3 S2s u1 """, kinetics = None, ) @@ -550,9 +550,9 @@ label = "Cs-(NonDe)C", group = """ -1 *1 Cs u0 {2,S} {3,S} -2 C u0 {1,S} -3 [H,Cs,Os,Ss] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 C u0 {1,S} +3 [H,Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -586,9 +586,9 @@ label = "Cs-(De)C", group = """ -1 *1 Cs u0 {2,S} {3,S} -2 C u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 C u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -610,9 +610,9 @@ label = "Cs-(NonDe)S", group = """ -1 *1 Cs u0 {2,S} {3,S} -2 S u0 {1,S} -3 [H,Cs,Os,Ss] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 S u0 {1,S} +3 [H,Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -646,9 +646,9 @@ label = "Cs-(De)S", group = """ -1 *1 Cs u0 {2,S} {3,S} -2 S u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 S u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -689,11 +689,11 @@ entry( index = 166, - label = "S-Ss", + label = "S-S2s", group = """ -1 *2 S u0 {2,S} -2 Ss u0 {1,S} +1 *2 S u0 {2,S} +2 S2s u0 {1,S} """, kinetics = None, ) @@ -703,8 +703,8 @@ label = "S-SJ", group = """ -1 *2 S u0 {2,S} -2 S u1 {1,S} +1 *2 S u0 {2,S} +2 S u1 {1,S} """, kinetics = None, ) @@ -740,7 +740,7 @@ L5: CsJ-CdCs L5: CsJ-CdSs L5: CsJ-CdH - L4: CsJ-Ss + L4: CsJ-S2s L5: CsJ-SsCs L5: CsJ-SsSs L5: CsJ-SsH @@ -766,7 +766,7 @@ L1: S L2: S-Cs - L2: S-Ss + L2: S-S2s L2: S-SJ L2: S-H """ diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py index 0bcc2fe9d0..cb494ca255 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py @@ -53,7 +53,7 @@ group = """ 1 *3 R!H u1 {2,[S,D]} -2 *2 Ss u0 {1,[S,D]} {3,S} +2 *2 S2s u0 {1,[S,D]} {3,S} 3 *1 C u0 {2,S} """, kinetics = None, @@ -65,7 +65,7 @@ group = """ 1 *3 R!H u1 {2,S} -2 *2 Ss u0 {1,S} {3,S} +2 *2 S2s u0 {1,S} {3,S} 3 *1 C u0 {2,S} """, kinetics = None, @@ -78,7 +78,7 @@ """ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *2 Ss u0 {2,[S,D]} {4,S} +3 *2 S2s u0 {2,[S,D]} {4,S} 4 *1 C u0 {3,S} """, kinetics = None, @@ -91,7 +91,7 @@ """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} -3 *2 Ss u0 {2,S} {4,S} +3 *2 S2s u0 {2,S} {4,S} 4 *1 C u0 {3,S} """, kinetics = None, @@ -104,7 +104,7 @@ """ 1 *3 R!H u1 {2,S} 2 *4 Cs u0 {1,S} {3,S} -3 *2 Ss u0 {2,S} {4,S} +3 *2 S2s u0 {2,S} {4,S} 4 *1 C u0 {3,S} """, kinetics = None, @@ -116,8 +116,8 @@ group = """ 1 *3 R!H u1 {2,S} -2 *4 Ss u0 {1,S} {3,S} -3 *2 Ss u0 {2,S} {4,S} +2 *4 S2s u0 {1,S} {3,S} +3 *2 S2s u0 {2,S} {4,S} 4 *1 C u0 {3,S} """, kinetics = None, @@ -130,7 +130,7 @@ """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} -3 *2 Ss u0 {2,S} {4,S} +3 *2 S2s u0 {2,S} {4,S} 4 *1 C u0 {3,S} """, kinetics = None, @@ -144,7 +144,7 @@ 1 *3 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,D]} -4 *2 Ss u0 {3,[S,D]} {5,S} +4 *2 S2s u0 {3,[S,D]} {5,S} 5 *1 C u0 {4,S} """, kinetics = None, @@ -158,7 +158,7 @@ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} -4 *2 Ss u0 {3,S} {5,S} +4 *2 S2s u0 {3,S} {5,S} 5 *1 C u0 {4,S} """, kinetics = None, @@ -172,7 +172,7 @@ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} -4 *2 Ss u0 {3,S} {5,S} +4 *2 S2s u0 {3,S} {5,S} 5 *1 C u0 {4,S} """, kinetics = None, @@ -186,7 +186,7 @@ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,D} 3 *5 R!H u0 {2,D} {4,S} -4 *2 Ss u0 {3,S} {5,S} +4 *2 S2s u0 {3,S} {5,S} 5 *1 C u0 {4,S} """, kinetics = None, @@ -200,7 +200,7 @@ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,D} 3 *5 R!H u0 {2,D} {4,S} -4 *2 Ss u0 {3,S} {5,S} +4 *2 S2s u0 {3,S} {5,S} 5 *1 C u0 {4,S} """, kinetics = None, @@ -215,7 +215,7 @@ 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} 3 *5 R!H u0 {2,[S,D]} {4,[S,D]} 4 *6 R!H u0 {3,[S,D]} {5,[S,D]} -5 *2 Ss u0 {4,[S,D]} {6,S} +5 *2 S2s u0 {4,[S,D]} {6,S} 6 *1 C u0 {5,S} """, kinetics = None, @@ -231,7 +231,7 @@ 3 *5 R!H u0 {2,[S,D]} {4,[S,D]} 4 *6 R!H u0 {3,[S,D]} {5,[S,D]} 5 *7 R!H u0 {4,[S,D]} {6,[S,D]} -6 *2 Ss u0 {5,[S,D]} {7,S} +6 *2 S2s u0 {5,[S,D]} {7,S} 7 *1 C u0 {6,S} """, kinetics = None, @@ -362,18 +362,18 @@ """ 1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( index = 67, - label = "CsJ-Ss", + label = "CsJ-S2s", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 R u0 {1,S} """, kinetics = None, @@ -385,7 +385,7 @@ group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -397,7 +397,7 @@ group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 Cs u0 {1,S} """, kinetics = None, @@ -409,8 +409,8 @@ group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -420,7 +420,7 @@ label = "SsJ", group = """ -1 *3 Ss u1 +1 *3 S2s u1 """, kinetics = None, ) @@ -464,10 +464,10 @@ label = "C-NonDe", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [H,Cs,Os,Ss] u0 {1,S} -3 [H,Cs,Os,Ss] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [H,Cs,Os,S2s] u0 {1,S} +3 [H,Cs,Os,S2s] u0 {1,S} +4 [H,Cs,Os,S2s] u0 {1,S} """, kinetics = None, ) @@ -530,7 +530,7 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 [H,Cs,Os] u0 {1,S} 4 [H,Cs,Os] u0 {1,S} """, @@ -542,10 +542,10 @@ label = "C-SsHH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -555,10 +555,10 @@ label = "C-SsCsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -568,10 +568,10 @@ label = "C-SsCsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -581,10 +581,10 @@ label = "C-OneDe", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) @@ -633,10 +633,10 @@ label = "C-CdSsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -646,10 +646,10 @@ label = "C-CdSsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Ss u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -659,10 +659,10 @@ label = "C-CdSsSs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) @@ -711,10 +711,10 @@ label = "C-CtSsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -724,10 +724,10 @@ label = "C-CtSsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Ss u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -737,10 +737,10 @@ label = "C-CtSsSs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) @@ -796,7 +796,7 @@ L5: CsJ-CdCs L5: CsJ-CdSs L5: CsJ-CdH - L4: CsJ-Ss + L4: CsJ-S2s L5: CsJ-SsCs L5: CsJ-SsSs L5: CsJ-SsH diff --git a/input/kinetics/families/intra_substitutionS_cyclization/groups.py b/input/kinetics/families/intra_substitutionS_cyclization/groups.py index d95ec59cf7..fc6857dbfb 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/groups.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/groups.py @@ -42,7 +42,7 @@ label = "S-RR", group = """ -1 *1 Ss u0 {2,S} +1 *1 S2s u0 {2,S} 2 *2 R u0 {1,S} """, kinetics = None, @@ -55,7 +55,7 @@ """ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,S} -3 *1 Ss u0 {2,S} {4,S} +3 *1 S2s u0 {2,S} {4,S} 4 *2 R u0 {3,S} """, kinetics = None, @@ -67,8 +67,8 @@ group = """ 1 *3 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *1 Ss u0 {2,S} {4,S} +2 *4 R!H u0 {1,S} {3,S} +3 *1 S2s u0 {2,S} {4,S} 4 *2 R u0 {3,S} """, kinetics = None, @@ -80,8 +80,8 @@ group = """ 1 *3 R!H u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} -3 *1 Ss u0 {2,S} {4,S} +2 *4 Cs u0 {1,S} {3,S} +3 *1 S2s u0 {2,S} {4,S} 4 *2 R u0 {3,S} """, kinetics = None, @@ -93,8 +93,8 @@ group = """ 1 *3 R!H u1 {2,S} -2 *4 Ss u0 {1,S} {3,S} -3 *1 Ss u0 {2,S} {4,S} +2 *4 S2s u0 {1,S} {3,S} +3 *1 S2s u0 {2,S} {4,S} 4 *2 R u0 {3,S} """, kinetics = None, @@ -106,8 +106,8 @@ group = """ 1 *3 R!H u1 {2,D} -2 *4 R!H u0 {1,D} {3,S} -3 *1 Ss u0 {2,S} {4,S} +2 *4 R!H u0 {1,D} {3,S} +3 *1 S2s u0 {2,S} {4,S} 4 *2 R u0 {3,S} """, kinetics = None, @@ -120,8 +120,8 @@ """ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} -3 *4 R!H u0 {2,[S,D]} {4,S} -4 *1 Ss u0 {3,S} {5,S} +3 *4 R!H u0 {2,[S,D]} {4,S} +4 *1 S2s u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, kinetics = None, @@ -134,8 +134,8 @@ """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} -3 *4 R!H u0 {2,S} {4,S} -4 *1 Ss u0 {3,S} {5,S} +3 *4 R!H u0 {2,S} {4,S} +4 *1 S2s u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, kinetics = None, @@ -148,8 +148,8 @@ """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} -3 *4 R!H u0 {2,S} {4,S} -4 *1 Ss u0 {3,S} {5,S} +3 *4 R!H u0 {2,S} {4,S} +4 *1 S2s u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, kinetics = None, @@ -162,8 +162,8 @@ """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} -3 *4 R!H u0 {2,D} {4,S} -4 *1 Ss u0 {3,S} {5,S} +3 *4 R!H u0 {2,D} {4,S} +4 *1 S2s u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, kinetics = None, @@ -176,8 +176,8 @@ """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} -3 *4 R!H u0 {2,D} {4,S} -4 *1 Ss u0 {3,S} {5,S} +3 *4 R!H u0 {2,D} {4,S} +4 *1 S2s u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, kinetics = None, @@ -191,8 +191,8 @@ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} 3 *6 R!H u0 {2,[S,D]} {4,[S,D]} -4 *4 R!H u0 {3,[S,D]} {5,S} -5 *1 Ss u0 {4,S} {6,S} +4 *4 R!H u0 {3,[S,D]} {5,S} +5 *1 S2s u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, kinetics = None, @@ -206,8 +206,8 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} -4 *4 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} {6,S} +4 *4 R!H u0 {3,S} {5,S} +5 *1 S2s u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, kinetics = None, @@ -222,7 +222,7 @@ 2 *5 Cs u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *4 Cs u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} {6,S} +5 *1 S2s u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, kinetics = None, @@ -236,8 +236,8 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} -4 *4 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} {6,S} +4 *4 R!H u0 {3,S} {5,S} +5 *1 S2s u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, kinetics = None, @@ -251,8 +251,8 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} 3 *6 R!H u0 {2,D} {4,S} -4 *4 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} {6,S} +4 *4 R!H u0 {3,S} {5,S} +5 *1 S2s u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, kinetics = None, @@ -266,8 +266,8 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,D} -4 *4 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} {6,S} +4 *4 R!H u0 {3,D} {5,S} +5 *1 S2s u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, kinetics = None, @@ -281,8 +281,8 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} 3 *6 R!H u0 {2,D} {4,D} -4 *4 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} {6,S} +4 *4 R!H u0 {3,D} {5,S} +5 *1 S2s u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, kinetics = None, @@ -296,8 +296,8 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,D} -4 *4 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} {6,S} +4 *4 R!H u0 {3,D} {5,S} +5 *1 S2s u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, kinetics = None, @@ -311,8 +311,8 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} 3 *6 R!H u0 {2,D} {4,S} -4 *4 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} {6,S} +4 *4 R!H u0 {3,S} {5,S} +5 *1 S2s u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, kinetics = None, @@ -326,8 +326,8 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} 3 *6 R!H u0 {2,D} {4,D} -4 *4 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} {6,S} +4 *4 R!H u0 {3,D} {5,S} +5 *1 S2s u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, kinetics = None, @@ -342,8 +342,8 @@ 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} 3 *6 R!H u0 {2,[S,D]} {4,[S,D]} 4 *7 R!H u0 {3,[S,D]} {5,[S,D]} -5 *4 R!H u0 {4,[S,D]} {6,S} -6 *1 Ss u0 {5,S} {7,S} +5 *4 R!H u0 {4,[S,D]} {6,S} +6 *1 S2s u0 {5,S} {7,S} 7 *2 R u0 {6,S} """, kinetics = None, @@ -358,8 +358,8 @@ 2 *5 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *7 R!H u0 {3,S} {5,S} -5 *4 R!H u0 {4,S} {6,S} -6 *1 Ss u0 {5,S} {7,S} +5 *4 R!H u0 {4,S} {6,S} +6 *1 S2s u0 {5,S} {7,S} 7 *2 R u0 {6,S} """, kinetics = None, @@ -375,7 +375,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *7 R!H u0 {3,S} {5,S} 5 *4 Cs u0 {4,S} {6,S} -6 *1 Ss u0 {5,S} {7,S} +6 *1 S2s u0 {5,S} {7,S} 7 *2 R u0 {6,S} """, kinetics = None, @@ -391,8 +391,8 @@ 3 *6 R!H u0 {2,[S,D]} {4,[S,D]} 4 *7 R!H u0 {3,[S,D]} {5,[S,D]} 5 *8 R!H u0 {4,[S,D]} {6,[S,D]} -6 *4 R!H u0 {5,[S,D]} {7,S} -7 *1 Ss u0 {6,S} {8,S} +6 *4 R!H u0 {5,[S,D]} {7,S} +7 *1 S2s u0 {6,S} {8,S} 8 *2 R u0 {7,S} """, kinetics = None, @@ -520,21 +520,21 @@ label = "CsJ-CdSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Ss u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( index = 67, - label = "CsJ-Ss", + label = "CsJ-S2s", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) @@ -544,9 +544,9 @@ label = "CsJ-SsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -556,9 +556,9 @@ label = "CsJ-SsCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -568,9 +568,9 @@ label = "CsJ-SsSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -580,7 +580,7 @@ label = "SsJ", group = """ -1 *3 Ss u1 +1 *3 S2s u1 """, kinetics = None, ) @@ -590,8 +590,8 @@ label = "S-H", group = """ -1 *1 Ss u0 {2,S} -2 *2 H u0 {1,S} +1 *1 S2s u0 {2,S} +2 *2 H u0 {1,S} """, kinetics = None, ) @@ -601,8 +601,8 @@ label = "S-C", group = """ -1 *1 Ss u0 {2,S} -2 *2 C u0 {1,S} +1 *1 S2s u0 {2,S} +2 *2 C u0 {1,S} """, kinetics = None, ) @@ -612,8 +612,8 @@ label = "S-Cs", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cs u0 {1,S} +1 *1 S2s u0 {2,S} +2 *2 Cs u0 {1,S} """, kinetics = None, ) @@ -623,7 +623,7 @@ label = "S-Cs(NonDe)", group = """ -1 *1 Ss u0 {2,S} +1 *1 S2s u0 {2,S} 2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} 3 [H,Cs] u0 {2,S} 4 [H,Cs] u0 {2,S} @@ -637,11 +637,11 @@ label = "S-Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 H u0 {2,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 H u0 {2,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -651,11 +651,11 @@ label = "S-Cs(CsHH)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 H u0 {2,S} -4 H u0 {2,S} -5 Cs u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 H u0 {2,S} +4 H u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) @@ -665,11 +665,11 @@ label = "S-Cs(CsCsH)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 H u0 {2,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 H u0 {2,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) @@ -679,11 +679,11 @@ label = "S-Cs(CsCsCs)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 Cs u0 {2,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Cs u0 {2,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) @@ -693,11 +693,11 @@ label = "S-Cs(De)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -707,11 +707,11 @@ label = "S-Cs(OneDe)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} """, kinetics = None, ) @@ -721,11 +721,11 @@ label = "S-Cs(CdHH)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 Cd u0 {2,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Cd u0 {2,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -735,11 +735,11 @@ label = "S-Cs(CdCsH)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 Cd u0 {2,S} -4 Cs u0 {2,S} -5 H u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Cd u0 {2,S} +4 Cs u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -749,11 +749,11 @@ label = "S-Cs(CdCsCs)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 Cd u0 {2,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Cd u0 {2,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) @@ -763,11 +763,11 @@ label = "S-Cs(CtHH)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 Ct u0 {2,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Ct u0 {2,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -777,11 +777,11 @@ label = "S-Cs(CtCsH)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 Ct u0 {2,S} -4 Cs u0 {2,S} -5 H u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Ct u0 {2,S} +4 Cs u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -791,11 +791,11 @@ label = "S-Cs(CtCsCs)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 Ct u0 {2,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Ct u0 {2,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) @@ -805,11 +805,11 @@ label = "S-Cs(TwoDe)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [H,Cs] u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [H,Cs] u0 {2,S} """, kinetics = None, ) @@ -819,11 +819,11 @@ label = "S-Cs(ThreeDe)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -833,8 +833,8 @@ label = "S-Ct", group = """ -1 *1 Ss u0 {2,S} -2 *2 Ct u0 {1,S} +1 *1 S2s u0 {2,S} +2 *2 Ct u0 {1,S} """, kinetics = None, ) @@ -844,8 +844,8 @@ label = "S-Cb", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cb u0 {1,S} +1 *1 S2s u0 {2,S} +2 *2 Cb u0 {1,S} """, kinetics = None, ) @@ -855,9 +855,9 @@ label = "S-Cd", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 *1 S2s u0 {2,S} +2 *2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) @@ -867,10 +867,10 @@ label = "S-Cds(H)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {2,D} -5 H u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {2,D} +5 H u0 {2,S} """, kinetics = None, ) @@ -880,10 +880,10 @@ label = "S-Cds(Cs)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Cd u0 {1,S} {3,D} {4,S} -3 C u0 {2,D} -4 Cs u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 Cd u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} +4 Cs u0 {2,S} """, kinetics = None, ) @@ -893,55 +893,55 @@ label = "S-S", group = """ -1 *1 Ss u0 {2,S} -2 *2 S u0 {1,S} +1 *1 S2s u0 {2,S} +2 *2 S u0 {1,S} """, kinetics = None, ) entry( index = 185, - label = "S-Ss", + label = "S-S2s", group = """ -1 *1 Ss u0 {2,S} -2 *2 Ss u0 {1,S} +1 *1 S2s u0 {2,S} +2 *2 S2s u0 {1,S} """, kinetics = None, ) entry( index = 186, - label = "S-Ss(H)", + label = "S-S2s(H)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Ss u0 {1,S} {3,S} -3 H u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 S2s u0 {1,S} {3,S} +3 H u0 {2,S} """, kinetics = None, ) entry( index = 187, - label = "S-Ss(Cs)", + label = "S-S2s(Cs)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Ss u0 {1,S} {3,S} -3 Cs u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 S2s u0 {1,S} {3,S} +3 Cs u0 {2,S} """, kinetics = None, ) entry( index = 188, - label = "S-Ss(Ss)", + label = "S-S2s(S2s)", group = """ -1 *1 Ss u0 {2,S} -2 *2 Ss u0 {1,S} {3,S} -3 Ss u0 {2,S} +1 *1 S2s u0 {2,S} +2 *2 S2s u0 {1,S} {3,S} +3 S2s u0 {2,S} """, kinetics = None, ) @@ -982,7 +982,7 @@ L5: CsJ-CdCs L5: CsJ-CdSs L5: CsJ-CdH - L4: CsJ-Ss + L4: CsJ-S2s L5: CsJ-SsCs L5: CsJ-SsSs L5: CsJ-SsH @@ -1017,10 +1017,10 @@ L4: S-Cds(H) L4: S-Cds(Cs) L2: S-S - L3: S-Ss - L4: S-Ss(H) - L4: S-Ss(Cs) - L4: S-Ss(Ss) + L3: S-S2s + L4: S-S2s(H) + L4: S-S2s(Cs) + L4: S-S2s(S2s) """ ) diff --git a/input/kinetics/families/intra_substitutionS_cyclization/rules.py b/input/kinetics/families/intra_substitutionS_cyclization/rules.py index aa66c2866f..906fac823d 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/rules.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/rules.py @@ -98,7 +98,7 @@ entry( index = 7, - label = "XSR3J_S_Ss;CsJ-HH;S-Ss(H)", + label = "XSR3J_S_Ss;CsJ-HH;S-S2s(H)", kinetics = ArrheniusEP( A = (2.65e+12, 's^-1'), n = 0.1, diff --git a/input/kinetics/families/intra_substitutionS_isomerization/groups.py b/input/kinetics/families/intra_substitutionS_isomerization/groups.py index 91e660f290..37c0678efe 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/groups.py @@ -40,7 +40,7 @@ label = "S-RR", group = """ -1 *1 Ss u0 {2,S} +1 *1 S2s u0 {2,S} 2 *2 R!H u0 {1,S} """, kinetics = None, @@ -53,7 +53,7 @@ """ 1 *3 R!H u1 {2,[S,D]} 2 *2 R!H u0 {1,[S,D]} {3,S} -3 *1 Ss u0 {2,S} +3 *1 S2s u0 {2,S} """, kinetics = None, ) @@ -65,7 +65,7 @@ """ 1 *3 R!H u1 {2,S} 2 *2 R!H u0 {1,S} {3,S} -3 *1 Ss u0 {2,S} +3 *1 S2s u0 {2,S} """, kinetics = None, ) @@ -77,7 +77,7 @@ """ 1 *3 R!H u1 {2,D} 2 *2 R!H u0 {1,D} {3,S} -3 *1 Ss u0 {2,S} +3 *1 S2s u0 {2,S} """, kinetics = None, ) @@ -90,7 +90,7 @@ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} 3 *2 R!H u0 {2,[S,D]} {4,S} -4 *1 Ss u0 {3,S} +4 *1 S2s u0 {3,S} """, kinetics = None, ) @@ -103,7 +103,7 @@ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *2 R!H u0 {2,S} {4,S} -4 *1 Ss u0 {3,S} +4 *1 S2s u0 {3,S} """, kinetics = None, ) @@ -116,7 +116,7 @@ 1 *3 R!H u1 {2,S} 2 *4 Cs u0 {1,S} {3,S} 3 *2 R!H u0 {2,S} {4,S} -4 *1 Ss u0 {3,S} +4 *1 S2s u0 {3,S} """, kinetics = None, ) @@ -129,7 +129,7 @@ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} 3 *2 R!H u0 {2,S} {4,S} -4 *1 Ss u0 {3,S} +4 *1 S2s u0 {3,S} """, kinetics = None, ) @@ -142,7 +142,7 @@ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,D} 3 *2 R!H u0 {2,D} {4,S} -4 *1 Ss u0 {3,S} +4 *1 S2s u0 {3,S} """, kinetics = None, ) @@ -155,7 +155,7 @@ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,D} 3 *2 R!H u0 {2,D} {4,S} -4 *1 Ss u0 {3,S} +4 *1 S2s u0 {3,S} """, kinetics = None, ) @@ -169,7 +169,7 @@ 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} 3 *5 R!H u0 {2,[S,D]} {4,[S,D]} 4 *2 R!H u0 {3,[S,D]} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -183,7 +183,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -197,7 +197,7 @@ 2 *4 R!H u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -211,7 +211,7 @@ 2 *4 R!H u0 {1,S} {3,D} 3 *5 R!H u0 {2,D} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -225,7 +225,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -239,7 +239,7 @@ 2 *4 R!H u0 {1,S} {3,D} 3 *5 R!H u0 {2,D} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -253,7 +253,7 @@ 2 *4 R!H u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -267,7 +267,7 @@ 2 *4 R!H u0 {1,D} {3,D} 3 *5 R!H u0 {2,D} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -281,7 +281,7 @@ 2 *4 R!H u0 {1,D} {3,D} 3 *5 R!H u0 {2,D} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -296,7 +296,7 @@ 3 *5 R!H u0 {2,[S,D]} {4,[S,D]} 4 *6 R!H u0 {3,[S,D]} {5,[S,D]} 5 *2 R!H u0 {4,[S,D]} {6,S} -6 *1 Ss u0 {5,S} +6 *1 S2s u0 {5,S} """, kinetics = None, ) @@ -312,7 +312,7 @@ 4 *6 R!H u0 {3,[S,D]} {5,[S,D]} 5 *7 R!H u0 {4,[S,D]} {6,[S,D]} 6 *2 R!H u0 {5,[S,D]} {7,S} -7 *1 Ss u0 {6,S} +7 *1 S2s u0 {6,S} """, kinetics = None, ) @@ -440,21 +440,21 @@ label = "CsJ-CdSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Ss u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( index = 67, - label = "CsJ-Ss", + label = "CsJ-S2s", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) @@ -464,9 +464,9 @@ label = "CsJ-SsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -476,9 +476,9 @@ label = "CsJ-SsCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -488,9 +488,9 @@ label = "CsJ-SsSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -500,7 +500,7 @@ label = "SsJ", group = """ -1 *3 Ss u1 +1 *3 S2s u1 """, kinetics = None, ) @@ -510,9 +510,9 @@ label = "S-HC", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 C u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 C u0 {1,S} """, kinetics = None, ) @@ -522,9 +522,9 @@ label = "S-CC", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 C u0 {1,S} -3 *2 C u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 C u0 {1,S} +3 *2 C u0 {1,S} """, kinetics = None, ) @@ -534,9 +534,9 @@ label = "S-CsC", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 *2 C u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} +3 *2 C u0 {1,S} """, kinetics = None, ) @@ -546,7 +546,7 @@ label = "S-Cs(NonDe)C", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 *2 C u0 {1,S} 4 [H,Cs] u0 {2,S} @@ -561,12 +561,12 @@ label = "S-Cs(HHH)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 C u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -576,12 +576,12 @@ label = "S-Cs(CsHH)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 C u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 Cs u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) @@ -591,12 +591,12 @@ label = "S-Cs(CsCsH)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 C u0 {1,S} -4 H u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 {1,S} +4 H u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) @@ -606,12 +606,12 @@ label = "S-Cs(CsCsCs)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 C u0 {1,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 {1,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) @@ -621,12 +621,12 @@ label = "S-Cs(De)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 C u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) @@ -636,12 +636,12 @@ label = "S-Cs(OneDe)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 C u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [H,Cs] u0 {2,S} +6 [H,Cs] u0 {2,S} """, kinetics = None, ) @@ -651,12 +651,12 @@ label = "S-Cs(CdHH)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 *2 C u0 {1,S} -4 Cd u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} +4 Cd u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -666,12 +666,12 @@ label = "S-Cs(CdCsH)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 C u0 {1,S} -4 Cd u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 {1,S} +4 Cd u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -681,12 +681,12 @@ label = "S-Cs(CdCsCs)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 C u0 {1,S} -4 Cd u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 {1,S} +4 Cd u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) @@ -696,12 +696,12 @@ label = "S-Cs(CtHH)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 C u0 {1,S} -4 Ct u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 {1,S} +4 Ct u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -711,12 +711,12 @@ label = "S-Cs(CtCsH)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 C u0 {1,S} -4 Ct u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 {1,S} +4 Ct u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -726,12 +726,12 @@ label = "S-Cs(CtCsCs)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 C u0 {1,S} -4 Ct u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 {1,S} +4 Ct u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) @@ -741,12 +741,12 @@ label = "S-Cs(TwoDe)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 C u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [H,Cs] u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [H,Cs] u0 {2,S} """, kinetics = None, ) @@ -756,12 +756,12 @@ label = "S-Cs(ThreeDe)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 C u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -771,9 +771,9 @@ label = "S-CtC", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 C u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 Ct u0 {1,S} +3 *2 C u0 {1,S} """, kinetics = None, ) @@ -783,9 +783,9 @@ label = "S-CbC", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 C u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cb u0 {1,S} +3 *2 C u0 {1,S} """, kinetics = None, ) @@ -795,10 +795,10 @@ label = "S-CdC", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 *2 C u0 {1,S} -4 C u0 {2,D} +1 *1 S2s u0 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} +3 *2 C u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -808,11 +808,11 @@ label = "S-Cds(H)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 C u0 {1,S} -4 C u0 {2,D} -5 H u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 C u0 {1,S} +4 C u0 {2,D} +5 H u0 {2,S} """, kinetics = None, ) @@ -822,11 +822,11 @@ label = "S-Cds(Cs)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 C u0 {1,S} -4 C u0 {2,D} -5 Cs u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 C u0 {1,S} +4 C u0 {2,D} +5 Cs u0 {2,S} """, kinetics = None, ) @@ -836,9 +836,9 @@ label = "S-CSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 S u0 {1,S} -3 C u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) @@ -848,69 +848,69 @@ label = "S-CsSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Cs u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( index = 174, - label = "S-Cs(HHH)Ss", + label = "S-Cs(HHH)S2s", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( index = 175, - label = "S-Cs(CsHH)Ss", + label = "S-Cs(CsHH)S2s", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( index = 176, - label = "S-Cs(CsCsH)Ss", + label = "S-Cs(CsCsH)S2s", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( index = 177, - label = "S-Cs(CsCsCs)Ss", + label = "S-Cs(CsCsCs)S2s", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -920,9 +920,9 @@ label = "S-CtSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Ct u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) @@ -932,9 +932,9 @@ label = "S-CbSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Cb u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) @@ -944,38 +944,38 @@ label = "S-CdSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( index = 181, - label = "S-Cds(H)Ss", + label = "S-Cds(H)S2s", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} """, kinetics = None, ) entry( index = 182, - label = "S-Cds(Cs)Ss", + label = "S-Cds(Cs)S2s", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} """, kinetics = None, ) @@ -985,9 +985,9 @@ label = "S-SC", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 S u0 {1,S} -3 *2 C u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 S u0 {1,S} +3 *2 C u0 {1,S} """, kinetics = None, ) @@ -997,48 +997,48 @@ label = "S-SsC", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} -3 *2 C u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} +3 *2 C u0 {1,S} """, kinetics = None, ) entry( index = 185, - label = "S-Ss(H)C", + label = "S-S2s(H)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {4,S} -3 *2 C u0 {1,S} -4 H u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {4,S} +3 *2 C u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( index = 186, - label = "S-Ss(Cs)C", + label = "S-S2s(Cs)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {4,S} -3 *2 C u0 {1,S} -4 Cs u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {4,S} +3 *2 C u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( index = 187, - label = "S-Ss(Ss)C", + label = "S-S2s(S2s)C", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} {4,S} -3 *2 C u0 {1,S} -4 Ss u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} {4,S} +3 *2 C u0 {1,S} +4 S2s u0 {2,S} """, kinetics = None, ) @@ -1048,9 +1048,9 @@ label = "S-HSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Ss u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 S2s u0 {1,S} """, kinetics = None, ) @@ -1060,9 +1060,9 @@ label = "S-SsSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Ss u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -1099,7 +1099,7 @@ L5: CsJ-CdCs L5: CsJ-CdSs L5: CsJ-CdH - L4: CsJ-Ss + L4: CsJ-S2s L5: CsJ-SsCs L5: CsJ-SsSs L5: CsJ-SsH @@ -1136,20 +1136,20 @@ L4: S-Cds(Cs)C L2: S-CSs L3: S-CsSs - L4: S-Cs(HHH)Ss - L4: S-Cs(CsHH)Ss - L4: S-Cs(CsCsH)Ss - L4: S-Cs(CsCsCs)Ss + L4: S-Cs(HHH)S2s + L4: S-Cs(CsHH)S2s + L4: S-Cs(CsCsH)S2s + L4: S-Cs(CsCsCs)S2s L3: S-CtSs L3: S-CbSs L3: S-CdSs - L4: S-Cds(H)Ss - L4: S-Cds(Cs)Ss + L4: S-Cds(H)S2s + L4: S-Cds(Cs)S2s L2: S-SC L3: S-SsC - L4: S-Ss(H)C - L4: S-Ss(Cs)C - L4: S-Ss(Ss)C + L4: S-S2s(H)C + L4: S-S2s(Cs)C + L4: S-S2s(S2s)C L2: S-HSs L2: S-SsSs """ diff --git a/input/kinetics/families/intra_substitutionS_isomerization/rules.py b/input/kinetics/families/intra_substitutionS_isomerization/rules.py index 7bc7ca9861..c88489aad3 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/rules.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/rules.py @@ -23,7 +23,7 @@ entry( index = 2, - label = "XSR3J_S;CsJ-HH;S-Cs(HHH)Ss", + label = "XSR3J_S;CsJ-HH;S-Cs(HHH)S2s", kinetics = ArrheniusEP( A = (3.29e+11, 's^-1'), n = 0.211, diff --git a/input/kinetics/families/ketoenol/groups.py b/input/kinetics/families/ketoenol/groups.py index 2c490943b9..c3b2084cc9 100644 --- a/input/kinetics/families/ketoenol/groups.py +++ b/input/kinetics/families/ketoenol/groups.py @@ -4,10 +4,12 @@ name = "ketoenol/groups" shortDesc = u"" longDesc = u""" - +Sulfur was added to this family, and is treated the same as oxygen. +Ideally we would like to branch this into a new family "R=RSR <=> RRR=S" +once relevant kinetic data is available """ -template(reactants=["R_ROR"], products=["keton"], ownReverse=False) +template(reactants=["R_ROSR"], products=["keton"], ownReverse=False) reverse = "none" @@ -50,6 +52,15 @@ kinetics = None, ) + +entry( + index = 500, + label = "R_ROSR", + group = "OR{R_ROR, R_RSR}", + kinetics = None, +) + + entry( index = 1, label = "R_ROR", @@ -63,6 +74,20 @@ kinetics = None, ) + +entry( + index = 501, + label = "R_RSR", + group = +""" +1 *1 R!H u0 {2,D} +2 *2 R!H u0 {1,D} {3,S} +3 *3 S2s u0 {2,S} {4,S} +4 *4 R u0 {3,S} +""", + kinetics = None, +) + entry( index = 22, label = "R_O_H", @@ -110,9 +135,9 @@ label = "R1_doublebond_CHR", group = """ -1 *1 C u0 {2,S} {3,S} +1 *1 C u0 {2,S} {3,S} 2 R!H u0 {1,S} -3 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -209,7 +234,9 @@ tree( """ -L1: R_ROR +L1: R_ROSR + L2: R_ROR + L2: R_RSR L1: R1_doublebond L2: R1_doublebond_CHR L3: R1_doublebond_CHCH3 diff --git a/input/kinetics/families/ketoenol/rules.py b/input/kinetics/families/ketoenol/rules.py index dce3df55f2..ff90145b08 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;R1_doublebond;R2_doublebond;R_O", + label = "R_ROSR;R1_doublebond;R2_doublebond;R_O", kinetics = ArrheniusEP( A = (100000, 's^-1'), n = 2, diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 4ad3dc1321..789e89f09e 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -17,11 +17,13 @@ '1,4_Linear_birad_scission':True, '2+2_cycloaddition_CCO':True, '2+2_cycloaddition_CO':True, +'2+2_cycloaddition_CS':True, '2+2_cycloaddition_Cd':True, 'Birad_recombination':True, 'CO_Disproportionation':True, 'Birad_R_Recombination':True, 'Cyclic_Ether_Formation':True, +'Cyclic_Thioether_Formation':True, 'Diels_alder_addition':True, 'Disproportionation':True, 'HO2_Elimination_from_PeroxyRadical':True, diff --git a/input/kinetics/libraries/SOxNOx/LowT/dictionary.txt b/input/kinetics/libraries/SOxNOx/LowT/dictionary.txt new file mode 100644 index 0000000000..db91c37a8b --- /dev/null +++ b/input/kinetics/libraries/SOxNOx/LowT/dictionary.txt @@ -0,0 +1,810 @@ +H +multiplicity 2 +1 H u1 p0 c0 + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +O3 +1 O u0 p3 c-1 {2,S} +2 O u0 p1 c+1 {1,S} {3,D} +3 O u0 p2 c0 {2,D} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +HO2 +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +N +multiplicity 4 +1 N u3 p1 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NH +multiplicity 3 +1 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +NH2 +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NNH +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +N2H2 +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H2NN +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u2 p1 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +N2H3 +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +N2H4 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +NO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +H2NO +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH2OH +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +N2O +1 N u0 p2 c-1 {2,D} +2 N u0 p0 c+1 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +NO2 +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 O u1 p2 c0 {1,S} + +NO3 +multiplicity 2 +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 O u1 p2 c0 {1,S} +4 O u0 p3 c-1 {1,S} + +HNO +1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} + +HNOH +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,S} {4,S} +4 H u0 p0 c0 {3,S} + +HNO2 +1 N u0 p0 c+1 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 O u0 p3 c-1 {1,S} +4 O u0 p2 c0 {1,D} + +NH2NO +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +HNO3 +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {3,S} + +N2O3 +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p0 c+1 {2,S} {4,S} {5,D} +4 O u0 p3 c-1 {3,S} +5 O u0 p2 c0 {3,D} + +N2O4 +1 O u0 p2 c0 {2,D} +2 N u0 p0 c+1 {1,D} {3,S} {4,S} +3 O u0 p3 c-1 {2,S} +4 N u0 p0 c+1 {2,S} {5,S} {6,D} +5 O u0 p3 c-1 {4,S} +6 O u0 p2 c0 {4,D} + +ONONO2 +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u0 p0 c+1 {3,S} {5,S} {6,D} +5 O u0 p3 c-1 {4,S} +6 O u0 p2 c0 {4,D} + +N2O5 +1 O u0 p2 c0 {2,D} +2 N u0 p0 c+1 {1,D} {3,S} {4,S} +3 O u0 p3 c-1 {2,S} +4 O u0 p2 c0 {2,S} {5,S} +5 N u0 p0 c+1 {4,S} {6,S} {7,D} +6 O u0 p3 c-1 {5,S} +7 O u0 p2 c0 {5,D} + +H2NNO +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +HONO +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +N2H3O +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +N2H3NO +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +HNNO +multiplicity 2 +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +NNOH +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +HONH +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 N u1 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} + + +HNNO2 +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 N u0 p0 c+1 {1,S} {4,S} {5,D} +4 O u0 p3 c-1 {3,S} +5 O u0 p2 c0 {3,D} + +HOONO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} + +H2NNO2 +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,D} +3 O u0 p3 c-1 {2,S} +4 O u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +H2NONO +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +NH2NHNO +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +NH2NHNO2 +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 N u0 p1 c0 {1,S} {3,S} {8,S} +3 N u0 p0 c+1 {2,S} {4,S} {5,D} +4 O u0 p3 c-1 {3,S} +5 O u0 p2 c0 {3,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +NH2NHONO +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 N u0 p1 c0 {1,S} {3,S} {8,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u0 p1 c0 {3,S} {5,D} +5 O u0 p2 c0 {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +C(T) +multiplicity 3 +1 C u2 p1 c0 + +CH +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2(T) +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH2(S) +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CHO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +CH2O +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CN +multiplicity 2 +1 C u1 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} + +C2N2 +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 N u0 p1 c0 {3,T} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +CO2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +HCN +1 C u0 p0 c0 {2,T} {3,S} +2 N u0 p1 c0 {1,T} +3 H u0 p0 c0 {1,S} + +H2CN +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 N u1 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +HNC +multiplicity 3 +1 N u0 p1 c0 {2,D} {3,S} +2 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} + +OHCN +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,T} +3 N u0 p1 c0 {2,T} +4 H u0 p0 c0 {1,S} + +HCO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +NCN +multiplicity 3 +1 N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 N u1 p1 c0 {2,D} + +CH2N2 +multiplicity 3 +1 N u1 p1 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CHN2 +multiplicity 4 +1 N u2 p1 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u1 p0 c0 {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +cN2CH2 +multiplicity 3 +1 N u1 p1 c0 {2,S} {3,S} +2 N u1 p1 c0 {1,S} {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CNNH +multiplicity 4 +1 C u2 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u1 p1 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +C2O +multiplicity 3 +1 C u2 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +CNN +multiplicity 3 +1 C u2 p0 c0 {2,D} +2 N u0 p0 c+1 {1,D} {3,D} +3 N u0 p2 c-1 {2,D} + +HNCN +multiplicity 2 +1 N u0 p1 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 N u1 p1 c0 {2,D} +4 H u0 p0 c0 {1,S} + +CH2CN +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 N u1 p1 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH2NC +multiplicity 4 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 N u0 p1 c0 {1,S} {5,D} +5 C u2 p0 c0 {4,D} + +CH2NCN +multiplicity 3 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 N u0 p1 c0 {1,S} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 N u1 p1 c0 {5,D} + +HCCN +multiplicity 3 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,D} {4,D} +4 N u1 p1 c0 {3,D} + +HNCO +1 N u0 p1 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +NCCHN +multiplicity 4 +1 N u1 p1 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 H u0 p0 c0 {3,S} +5 N u1 p1 c0 {3,D} + +NCNCN +multiplicity 2 +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 N u1 p1 c0 {4,D} + +CH3CN +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 N u0 p1 c0 {2,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +CH2NH +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +cNCN +1 N u0 p1 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {3,D} +3 N u0 p1 c0 {1,S} {2,D} + +OHNHCN +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 N u0 p1 c0 {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +HONCNH +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 N u0 p1 c0 {3,D} {6,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} + +NCOHNH +multiplicity 3 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 O u0 p2 c0 {3,S} {6,S} +5 N u1 p1 c0 {3,D} +6 H u0 p0 c0 {4,S} + +NCOH +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,T} +3 N u0 p1 c0 {2,T} +4 H u0 p0 c0 {1,S} + +CH3NO2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,D} +3 O u0 p3 c-1 {2,S} +4 O u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CH3ONO +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +NCO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +HN(O)CN +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,T} +4 N u0 p1 c0 {3,T} +5 H u0 p0 c0 {1,S} + +HNC(O)N +multiplicity 4 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 O u1 p2 c0 {3,S} +5 N u1 p1 c0 {3,D} + +CNO +multiplicity 4 +1 C u2 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u1 p2 c0 {2,S} + +NCNO +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} + +S +multiplicity 3 +1 S u2 p2 c0 + +Sa +1 S u0 p3 c0 + +S2 +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 S u1 p2 c0 {1,S} + +SH +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2S +1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HSS +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HSSH +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +SO +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +SO2 +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +SO3 +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} + +HSO +multiplicity 2 +1 S u1 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +HOSO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +HSO2 +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 S u1 p0 c0 {1,D} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {2,S} + +HSOO +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +HOOS +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 S u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +HOSO2 +multiplicity 2 +1 S u0 p1 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {2,S} + +H2SO4 +1 S u0 p0 c0 {2,D} {3,D} {4,S} {5,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {1,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +NS +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 S u0 p2 c0 {1,D} + +SNO +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} + +HCCS +multiplicity 2 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 S u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +CS2 +1 S u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 S u0 p2 c0 {2,D} + +CS +1 S u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +COS +1 S u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +CH3SH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 S u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3S +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH2SH +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 S u0 p2 c0 {1,S} {5,S} +5 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/libraries/SOxNOx/LowT/reactions.py b/input/kinetics/libraries/SOxNOx/LowT/reactions.py new file mode 100644 index 0000000000..ed05f5f60a --- /dev/null +++ b/input/kinetics/libraries/SOxNOx/LowT/reactions.py @@ -0,0 +1,112 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "SOxNOx/LowT" +shortDesc = u"Low T SOxNOx reactions" +longDesc =u""" +This library includes low temperature kinetics for reactions included in the SOxNOx library +For low temperature applications, this library should precede and used conjointly with the SOxNOx library +Indicies are alinged with the SOxNOx library +""" + +entry( + index = 75, + label = "N2O + OH <=> N2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.87e+08, 'cm^3/(mol*s)'), n=0, Ea=(20436, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), + shortDesc = u"""[Lin1996b]""", + longDesc = +u""" +Part of the "N2O Pathway" +k2A on p. 702 +T range: 300-1000 K (also available at 1000-5000 K) +calculations done at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 105, + label = "N2H4 + NO3 <=> HONO + N2H3O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.10e+18, 'cm^3/(mol*s)'), n=-1.84, Ea=(-642, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 269 +T range: 300-1000 K (also available at 1000-3000 K) +calculations done at the CCSD(T)//BHandHLYP/6-311þþG(3df,2p) level of theoty +Pressure independent at least up to 100 atm + +A different rate for the same reaction is available from the same author (M.C. Lin) published in the same year...: [Lin2014a] +But this [Lin2014a] rate is a O(2) lower at 1500 K: + kinetics = Arrhenius(A=(2.04e+03, 'cm^3/(mol*s)'), n=2.59, Ea=(5612, 'cal/mol'), T0=(1, 'K')), +T range: 1000-2000 K + kinetics = Arrhenius(A=(1.63e+11, 'cm^3/(mol*s)'), n=0.20, Ea=(2180, 'cal/mol'), T0=(1, 'K')), +T range: 300-1000 K +[Lin2014a] reaction (7), p. 79 +calculations done at the CCSD(T)/CBS//CCSD level of theoty, +and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level +""", +) + +entry( + index = 109, + label = "N2H3 + NO2 <=> N2H2 + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.99e+46, 'cm^3/(mol*s)'), n=-11.8, Ea=(6055, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(800, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +k5, p. 278 +T range: 300-800 K (also available at 800-3000 K), P = 1 atm +calculations done at the CCSD(T)/6-311++G(3df,2p)//B3LYP/6-311++G(3df,2p) level of theoty +""", +) + +entry( + index = 110, + label = "N2H3 + NO2 <=> N2H2 + HNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.07e+08, 'cm^3/(mol*s)'), n=0.5, Ea=(-2395, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1500, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +k7 p. 278 +T range: 300-1500 K (also available at 1500-3000 K), P = 1 atm +calculations done at the CCSD(T)/6-311++G(3df,2p)//B3LYP/6-311++G(3df,2p) level of theoty +""", +) + +entry( + index = 111, + label = "N2H3 + NO2 <=> N2H3O + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.08e+20, 'cm^3/(mol*s)'), n=-2.9, Ea=(792.3, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +k6, p. 278 +T range: 300-1000 K (also available at 1000-3000 K), P = 1 atm +calculations done at the CCSD(T)/6-311++G(3df,2p)//B3LYP/6-311++G(3df,2p) level of theoty +""", +) + +entry( + index = 197, + label = "HCO + HNO <=> HNOH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.16e+08, 'cm^3/(mol*s)'), n=1.19, Ea=(914, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(1000, 'K')), + shortDesc = u"""[Lin2004]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 400-1000 K (also available at 200-400 K as well as 1000-3000 K) +calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory +k4(HNOH+CO), p. 213 +""", +) + diff --git a/input/kinetics/libraries/SOxNOx/dictionary.txt b/input/kinetics/libraries/SOxNOx/dictionary.txt new file mode 100644 index 0000000000..cc539a79fa --- /dev/null +++ b/input/kinetics/libraries/SOxNOx/dictionary.txt @@ -0,0 +1,788 @@ +H +multiplicity 2 +1 H u1 p0 c0 + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +O3 +1 O u0 p3 c-1 {2,S} +2 O u0 p1 c+1 {1,S} {3,D} +3 O u0 p2 c0 {2,D} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +HO2 +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +N +multiplicity 4 +1 N u3 p1 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NH +multiplicity 3 +1 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +NH2 +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NNH +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +N2H2 +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H2NN +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u2 p1 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +N2H3 +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +N2H4 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +NO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +H2NO +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH2OH +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +N2O +1 N u0 p2 c-1 {2,D} +2 N u0 p0 c+1 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +NO2 +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 O u1 p2 c0 {1,S} + +NO3 +multiplicity 2 +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 O u1 p2 c0 {1,S} +4 O u0 p3 c-1 {1,S} + +HNO +1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} + +HON +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 N u2 p1 c0 {1,S} + +HNOH +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,S} {4,S} +4 H u0 p0 c0 {3,S} + +HNO2 +1 N u0 p0 c+1 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 O u0 p3 c-1 {1,S} +4 O u0 p2 c0 {1,D} + +NH2NO +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +HNO3 +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {3,S} + +N2O3 +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p0 c+1 {2,S} {4,S} {5,D} +4 O u0 p3 c-1 {3,S} +5 O u0 p2 c0 {3,D} + +N2O4 +1 O u0 p2 c0 {2,D} +2 N u0 p0 c+1 {1,D} {3,S} {4,S} +3 O u0 p3 c-1 {2,S} +4 N u0 p0 c+1 {2,S} {5,S} {6,D} +5 O u0 p3 c-1 {4,S} +6 O u0 p2 c0 {4,D} + +ONONO2 +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u0 p0 c+1 {3,S} {5,S} {6,D} +5 O u0 p3 c-1 {4,S} +6 O u0 p2 c0 {4,D} + +N2O5 +1 O u0 p2 c0 {2,D} +2 N u0 p0 c+1 {1,D} {3,S} {4,S} +3 O u0 p3 c-1 {2,S} +4 O u0 p2 c0 {2,S} {5,S} +5 N u0 p0 c+1 {4,S} {6,S} {7,D} +6 O u0 p3 c-1 {5,S} +7 O u0 p2 c0 {5,D} + +HONO +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +N2H3O +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +HNNO +multiplicity 2 +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +NNOH +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +HNNO2 +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 N u0 p0 c+1 {1,S} {4,S} {5,D} +4 O u0 p3 c-1 {3,S} +5 O u0 p2 c0 {3,D} + +HOONO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} + +H2NNO2 +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,D} +3 O u0 p3 c-1 {2,S} +4 O u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +H2NONO +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +NH2NHNO +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +NH2NHNO2 +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 N u0 p1 c0 {1,S} {3,S} {8,S} +3 N u0 p0 c+1 {2,S} {4,S} {5,D} +4 O u0 p3 c-1 {3,S} +5 O u0 p2 c0 {3,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +NH2NHONO +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 N u0 p1 c0 {1,S} {3,S} {8,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u0 p1 c0 {3,S} {5,D} +5 O u0 p2 c0 {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +C(T) +multiplicity 3 +1 C u2 p1 c0 + +CH +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2(T) +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH2(S) +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH2O +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CN +multiplicity 2 +1 C u1 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} + +C2N2 +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 N u0 p1 c0 {3,T} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +CO2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +HCN +1 C u0 p0 c0 {2,T} {3,S} +2 N u0 p1 c0 {1,T} +3 H u0 p0 c0 {1,S} + +H2CN +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 N u1 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +HNC +multiplicity 3 +1 N u0 p1 c0 {2,D} {3,S} +2 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} + +HCO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +NCN +multiplicity 3 +1 N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 N u1 p1 c0 {2,D} + +CH2N2 +multiplicity 3 +1 N u1 p1 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CHN2 +multiplicity 4 +1 N u2 p1 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u1 p0 c0 {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +cN2CH2 +multiplicity 3 +1 N u1 p1 c0 {2,S} {3,S} +2 N u1 p1 c0 {1,S} {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CNNH +multiplicity 4 +1 C u2 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u1 p1 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +C2O +multiplicity 3 +1 C u2 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +CNN +multiplicity 3 +1 C u2 p0 c0 {2,D} +2 N u0 p0 c+1 {1,D} {3,D} +3 N u0 p2 c-1 {2,D} + +HNCN +multiplicity 2 +1 N u0 p1 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 N u1 p1 c0 {2,D} +4 H u0 p0 c0 {1,S} + +CH2CN +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 N u1 p1 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH2NC +multiplicity 4 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 N u0 p1 c0 {1,S} {5,D} +5 C u2 p0 c0 {4,D} + +CH2NCN +multiplicity 3 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 N u0 p1 c0 {1,S} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 N u1 p1 c0 {5,D} + +HCCN +multiplicity 3 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,D} {4,D} +4 N u1 p1 c0 {3,D} + +HNCO +1 N u0 p1 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +NCCHN +multiplicity 4 +1 N u1 p1 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 H u0 p0 c0 {3,S} +5 N u1 p1 c0 {3,D} + +NCNCN +multiplicity 2 +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 N u1 p1 c0 {4,D} + +CH3CN +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 N u0 p1 c0 {2,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +CH2NH +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +cNCN +1 N u0 p1 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {3,D} +3 N u0 p1 c0 {1,S} {2,D} + +OHNHCN +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 N u0 p1 c0 {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +HONCNH +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 N u0 p1 c0 {3,D} {6,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} + +NCOHNH +multiplicity 3 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 O u0 p2 c0 {3,S} {6,S} +5 N u1 p1 c0 {3,D} +6 H u0 p0 c0 {4,S} + +NCOH +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,T} +3 N u0 p1 c0 {2,T} +4 H u0 p0 c0 {1,S} + +CH3OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3NO2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,D} +3 O u0 p3 c-1 {2,S} +4 O u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CH3ONO +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +NCO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +HN(O)CN +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,T} +4 N u0 p1 c0 {3,T} +5 H u0 p0 c0 {1,S} + +HNC(O)N +multiplicity 4 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 O u1 p2 c0 {3,S} +5 N u1 p1 c0 {3,D} + +CNO +multiplicity 4 +1 C u2 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u1 p2 c0 {2,S} + +NCNO +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} + +S +multiplicity 3 +1 S u2 p2 c0 + +Sa +1 S u0 p3 c0 + +S2 +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 S u1 p2 c0 {1,S} + +SH +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2S +1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HSS +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HSSH +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +SO +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +SO2 +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +SO3 +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} + +HSO +multiplicity 2 +1 S u1 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +HOSO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +HSO2 +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 S u1 p0 c0 {1,D} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {2,S} + +HSOO +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +HOOS +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 S u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +HOSO2 +multiplicity 2 +1 S u0 p1 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {2,S} + +H2SO4 +1 S u0 p0 c0 {2,D} {3,D} {4,S} {5,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {1,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +NS +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 S u0 p2 c0 {1,D} + +SNO +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} + +HCCS +multiplicity 2 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 S u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +CS2 +1 S u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 S u0 p2 c0 {2,D} + +CS +1 S u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +COS +1 S u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +CH3SH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 S u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3S +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH2SH +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 S u0 p2 c0 {1,S} {5,S} +5 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/libraries/SOxNOx/reactions.py b/input/kinetics/libraries/SOxNOx/reactions.py new file mode 100644 index 0000000000..bec86085eb --- /dev/null +++ b/input/kinetics/libraries/SOxNOx/reactions.py @@ -0,0 +1,4956 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "SOxNOx" +shortDesc = u"SOxNOx" +longDesc =u""" +This library includes important SOx and NOx related reactions. +Prepared by Alon Grinberg Dana, last updated: May 15, 2017 + +Notes: +- Consider setting maximumRadicalElectrons = 3 to allow [N] quartet if you're interested in NOx (also allow N2 to be reactive) +- For NOx, the Nitrogen_Dean_and_Bozzelli library should be used conjointly with this one. +- It is reccomended to consider the SOxNOx, NitrogenCurran, SulfurLibrary, thermo_DFT_CCSDTF12_BAC, primaryThermoLibrary, + CHN, CHON, and BurcatNS thermo libraries for your model generation (in this order) +- Some reactions have different kinetics coefficients reported for different T range, + 'The Low T' rate is reported in the comments. You can also use the "SOxNOx/LowT" sub-library, and give it priority over this library +- This library should be used along with a library which handles well the transition of ground/excited states of small radicals (e.g., FFCM) +- At present (when this library was written) RMG does not differentiate between cis and trans conformers. + When data was available seperately for the production or consumption of two conformers + (e.g.: 'A + B <=> cis-X + C' and 'A + B <=> trans-X + C') + the two rates were summed and reported in this library as a duplicate reaction (using MultiArrhenius, unless otherwise mentioned). + Such instances are marked with the comment 'conformer-dup'. +- Some excited species were combined with their ground state in this library (e.g.: NCN, CH2NCN). + +This library consists of the following subsets: +* Thermal NO (1-3) +* Prompt NO (4-66) +* N2O Pathway (67-76) +* NNH Pathway (77-87) +* NHx Pathway (88-91) +* N2H4 + N2O4 (92-124) +* CH3NO2 (125-136) +* Thermal de-NOx (137-172) +* NO2 decomposition (173-181) +* NOx (182-213) +* HCN (214-220) +* SOx (221-246) +* COS (247-253) +* HxSy (254-271) +* CxHySz (272-275) +* C-S (276-277) +* SOx-NOx (278-283) +* C1-oxygenates (284-) + +Reference legend: +[Baulch1992a] D.L. 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Teng, S. Shimomura, K. Tabata, E. Suzuki, J. Phys. Chem. A, 1999, 103(41), 8272–8278, doi: 10.1021/jp990985a +[Yang2012] Y. Guan, B. Yang, J. Comp. Chem., 2012, 33(23), 1870-1879, doi: 10.1002/jcc.23020 +""" + +entry( + index = 1, + label = "N + NO <=> O + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.29e+13, 'cm^3/(mol*s)','+|-',8.58e+12), n=0, Ea=(1564, 'cal/mol'), T0=(1, 'K'), Tmin=(1400, 'K'), Tmax=(3500, 'K')), + shortDesc = u"""[Hanson1990b]""", + longDesc = +u""" +Part of the "Thermal (Zeldovich) NO" mechanism +See [Hanson1990b] R1; p. 856 +Uncertainty: +/-20% at 1400 K to +/- 10% at 3500 K +[DeanBozz2000] reccomend using [Hanson1990b]'s value, which shock-tube measurements are in close agreement with 5 other studies (see Fig 2.1 in [DeanBozz2000] p. 142) +[GRI] fitted to the data of 3 of the sources in [DeanBozz2000] +Also available in RMG's libraries as: +[DeanBozz2000] *reverse direction given: A = 2e+14 cm^3/(mol*s); n = 0; Ea = 76774 cal/mol +[GlarZha] A = 2.1e13 cm^3/(mol*s); n = 0; Ea = 0 +[GlarGim] A = 3.3e12 cm^3/(mol*s); n = 0.3; Ea = 0 cal/mol +[GRI] A = 2.7e13 cm^3/(mol*s); n = 0; Ea = 355 cal/mol +""", +) + +entry( + index = 2, + label = "N + O2 <=> NO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(9.0e+09, 'cm^3/(mol*s)'), n=1, Ea=(6500, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(5000, 'K')), + shortDesc = u"""[Baulch1994]""", + longDesc = +u""" +Part of the "Thermal (Zeldovich) NO" mechanism +See [Baulch1994] p. 859 +[DeanBozz2000] (p. 230) cite [Cohen1992], which I couldn't access. +[GRI] gives an identical rate based on [Baulch1994]. +Also available in RMG's libraries as: +[DeanBozz2000] A = 9e+09 cm^3/(mol*s); n = 1; Ea = 6494 cal/mol +[GlarZha] A = 6.4e9 cm^3/(mol*s); n = 1; Ea = 6280 cal/mol +[GlarGim] A = 6.4e9 cm^3/(mol*s); n = 1; Ea = 6280 cal/mol +[GRI] A = 9e+09 cm^3/(mol*s); n = 1; Ea = 6500 cal/mol +""", +) + +entry( + index = 3, + label = "NO + H <=> N + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.70e+14, 'cm^3/(mol*s)'), n=0, Ea=(47574, 'cal/mol'), T0=(1, 'K'), Tmin=(1750, 'K'), Tmax=(4200, 'K')), + shortDesc = u"""[Hanson1984c]""", + longDesc = +u""" +Part of the "Thermal (Zeldovich) NO" mechanism +5.4 on p. 398 +T range: 1750-4200 K +[DeanBozz2000] (p. 231) give A = 6.4e+12 cm^3/(mol*s); n = 0.1; Ea = 21300 cal/mol, citing [Cohen1991] +But [Cohen1991] says that this rate "cannot be fixed more precisely" than an upper boundary of 4.1e+10 (p. 95, k2a) +[GRI] used a fit to low and high T expressions from Atkinson et al., (1989) J. Phys. Chem. Ref. Data 18 88 and Hanson et al., Combustion Chemistry , Springer-Verlag, N.Y., p. 361 +[GRI] this optimized this rate and reccomend 59% of the fit's A factor. +[GlarGim] has a ridiculously long citation chain: +Skreiberg et al, Combust. Flame 136, 501-518 (2004) <-- P. Glarborg et al., Combust. Flame 115 (1998) 1–27 <-- P. Glarborg et al., Int. J. Chem. Kinet., 27 (1995), p. 1207 <-- P. Glarborg et al., Int. J. Chem. Kinet., 26, 421 (1994) <-- J.A. Miller, C. T. Bowman, Prog. Energy and Comb. Sci., 15, 287 (1989) <-- J.A. Miller et al., 20th Symp. (Int.) Combust., pp. 673-684, The Combustion Institute, Pittsburgh (1985) <-- W.L. Flower et al., Comb. Sci. Tech. 15, 115 (1977). +The origin of the data is in shock tube experiments by [Flower1977] (p. 14, Fig. 7) +Also available in other RMG libraries as: +[DeanBozz2000] *reverse direction given: A = 1.1e+14 cm^3/(mol*s); n = 0; Ea = 1122 cal/mol +[GlarZha] *reverse direction given: A = 3.8e+13 cm^3/(mol*s); n = 0; Ea = 0 cal/mol +[GlarGim] *reverse direction given: A = 3.8e+13 cm^3/(mol*s); n = 0; Ea = 0 cal/mol +[GRI] *reverse direction given: A = 3.36e+13 cm^3/(mol*s); n = 0; Ea = 385 cal/mol +[Flower1977] A = 2.22e+14 cm^3/(mol*s), n = 0; Ea = 50500 cal/mol +""", +) + +entry( + index = 4, + label = "CH + N2 <=> NCN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+09, 'cm^3/(mol*s)'), n=0.90, Ea=(17420, 'cal/mol'), T0=(1, 'K'), Tmin=(800, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Lin2013b]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism. This is the MAIN Prompt NO reaction +calculated at the CCSD(T)/CBS//B3LYP/6-311++G(3df,2p) level of theory +k_A&B on p. 5782 +T range: 800-4000 K, 1 atm +This mechanism was first suggested by Fenimore in 1971 (C.P. Fenimore, Symposium (International) on Combustion 13(1) 1971, 373-380) +He found that 'post-flame' NO profiles extrapolated to zero at the burner surface +for H2 and CO flames, but had non-zero intercepts in all the hydrocarbon flames. +He named it `prompt NO`, since it was apparently formed in the primary reaction zones of the hydrocarbon flames. +He suggested that this prompt NO was due to the reaction of molecular nitrogen with a hydrocarbon free radical, +the products of which were rapidly oxidized to NO. +The well-known thermal (Zeldovich) NO mechanism was felt to be too slow to account for the non-zero intercepts. +Fenimore suggested the following reactions: +CH+N2=HCN+N +C2+N2=CN+CN +Although criticized, the idea gained acceptance, and Miller and Bowman (J.A. Miller, C.T. Bowman, Progress in Energy and Combustion Science, 15(4) 1989 287-338) +that the only plausible candidate for the prompt-NO reaction was: +CH+N2=HCN+N +with possibly some contribution from: +C+N2=CN+N +at very high temperatures. +The problem with CH+N2=HCN+N is that it does not conserve electron spin (CH's ground state is a doublet). +The final piece to the puzzle has apparently been put into place by Moskaleva and Lin (L.V Moskaleva, M.C. Lin, Proceedings of the Combustion Institute 28(2) 2000, 2393-2401), +who realized that the only way that everyone could be correct was if there was another reaction path and a different set of products. +The cyanonitrene (NCN) radical was suggested as the product of this reaction. +In the end, it appears that Fenimore's prompt NO is due to a reaction between CH and N2, +as he suggested. However, the reaction does conserve electron spin, producing NCN+H rather than HCN + N. +More info available in Miller & Troe 2005 (J.A. Miller, M.J. Pillingb, J. Troe, Proceedings of the Combustion Institute 30(1) 2005, 43–88). +Also available from [Lin2000a]: + kinetics = Arrhenius(A=(2.22e+07, 'cm^3/(mol*s)'), n=1.48, Ea=(23367, 'cal/mol'), T0=(1, 'K')), +k3 in [Lin2000a], also first on p. 2397, T range: 1500-4000 K, Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +Also available from [Miller2008]: + kinetics = Arrhenius(A=(4.10e+08, 'cm^3/(mol*s)'), n=1.122, Ea=(17525, 'cal/mol'), T0=(1, 'K')), +calculated at the CASPT2,CAS+1+2+QC,CCSD-(T)/aug-cc-pvtz levels of theory, T range: 400-3000 + +A rate for the NCN(S) <=> NCN(T) trnasition can be found in [Friedrichs2015] +""", +) + +entry( + index = 5, + label = "CH + N2 <=> HNCN", + degeneracy = 1, + kinetics = Arrhenius(A=(1.65e+21, 'cm^3/(mol*s)'), n=-3.62, Ea=(14196, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism +See Table 1 on p. 2397 in [Lin2000a] +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 6, + label = "CH2(S) + N2 <=> CH2N2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 300, 760, 7600], 'torr'), + arrhenius = [ + Arrhenius(A=(1.22e+30, 'cm^3/(mol*s)'), n=-7.25, Ea=(2730, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(9.45e+30, 'cm^3/(mol*s)'), n=-7.22, Ea=(2734, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.55e+31, 'cm^3/(mol*s)'), n=-7.13, Ea=(2653, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.46e+32, 'cm^3/(mol*s)'), n=-7.13, Ea=(2774, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(7.41e+32, 'cm^3/(mol*s)'), n=-7.21, Ea=(3088, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.39e+34, 'cm^3/(mol*s)'), n=-7.28, Ea=(3804, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2010a]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism +k1 in [Lin2010a] +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +""", +) + +entry( + index = 7, + label = "CH2(S) + N2 <=> CHN2 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 300, 760, 7600], 'torr'), + arrhenius = [ + Arrhenius(A=(2.27e+12, 'cm^3/(mol*s)'), n=0, Ea=(59358, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.31e+12, 'cm^3/(mol*s)'), n=0, Ea=(60093, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.02e+12, 'cm^3/(mol*s)'), n=0, Ea=(61146, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.51e+12, 'cm^3/(mol*s)'), n=0, Ea=(61365, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.40e+12, 'cm^3/(mol*s)'), n=0, Ea=(61643, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.55e+12, 'cm^3/(mol*s)'), n=0, Ea=(61723, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2010a]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism +k2 and k4 in [Lin2010a] +T range: 500-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +The rates of two PDepArrhenius reactions were summed-up, and an Arrhenius expression was fitted and given here (for each P seperately). +The two reactions differ only by the transition state (diazomethane vs. 3H-diazirine) +for each pressure with coefficients of determination ranging 0.9967 to 0.9988 (improving as pressure increases). +""", +) + +entry( + index = 8, + label = "CH2(S) + N2 <=> cN2CH2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 300, 760, 7600], 'torr'), + arrhenius = [ + Arrhenius(A=(2.76e+27, 'cm^3/(mol*s)'), n=-6.92, Ea=(2615, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.60e+28, 'cm^3/(mol*s)'), n=-6.86, Ea=(2542, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.38e+29, 'cm^3/(mol*s)'), n=-6.90, Ea=(2790, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(8.25e+29, 'cm^3/(mol*s)'), n=-6.92, Ea=(2941, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.31e+30, 'cm^3/(mol*s)'), n=-6.92, Ea=(3094, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.38e+31, 'cm^3/(mol*s)'), n=-6.99, Ea=(3718, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2010a]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism +k3 in [Lin2010a] +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +""", +) + +entry( + index = 9, + label = "CH2(S) + N2 <=> HCN + NH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.46e+18, 'cm^3/(mol*s)'), n=-1.52, Ea=(66373, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2010a]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism +k5 in [Lin2010a] +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +""", +) + +entry( + index = 10, + label = "CH2(S) + N2 <=> CNNH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.68e+09, 'cm^3/(mol*s)'), n=0.92, Ea=(65180, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2010a]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism +k6 in [Lin2010a] +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +""", +) + +entry( + index = 11, + label = "C(T) + N2 <=> CN + N", + degeneracy = 1, + kinetics = Arrhenius(A=(5.24e+13, 'cm^3/(mol*s)','+|-',1.05e+13), n=0, Ea=(44900, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(5000, 'K')), + shortDesc = u"""[Baulch2009]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism +[Baulch2009] p. 860 +Uncertainty: +/- 20% +T range: 2000-5000 K +Also available by Hanson 1991 (10.1016/S0082-0784(06)80268-7) shock tube +""", +) + +entry( + index = 12, + label = "C(T) + NO <=> CO + N", + degeneracy = 1, + kinetics = Arrhenius(A=(2.0e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1330, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Hanson1991a]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism +T range: 1330-4000 K +Shock tube measurement, no T dependence +""", +) + +entry( + index = 13, + label = "C(T) + NO <=> CN + O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1330, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Hanson1991a]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism +T range: 1330-4000 K +Shock tube measurement, no T dependence +""", +) + +entry( + index = 14, + label = "CH + NO <=> HCN + O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.0e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1330, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Hanson1991a]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism +T range: 1330-4000 K +Shock tube measurement, no T dependence +""", +) + +entry( + index = 15, + label = "CH3 + N <=> H2CN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)','+|-',2.5e+13), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1600, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Hanson1991b]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism +T range: 1600-2000 K +Uncertainty: +/- 35% +Shock tube measurement, no T dependence +""", +) + +entry( + index = 16, + label = "C2O + N2 <=> cNCN + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.13e+04, 'cm^3/(mol*s)'), n=0, Ea=(27700, 'cal/mol'), T0=(1, 'K'), Tmin=(800, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2010b]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism in C2 or higher hydrocarbons +k3 in [Lin2010b] (p. 124) +T range: 800-3000 K +Done at the CCSD(T)/6-311+G(3df)//B3LYP/6-311+G(3df) level of theory +""", +) + +entry( + index = 17, + label = "C2O + N2 <=> CNN + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(36800, 'cal/mol'), T0=(1, 'K'), Tmin=(800, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2010b]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism in C2 or higher hydrocarbons +k1 in [Lin2010b] (p. 124) +T range: 800-3000 K +Done at the CCSD(T)/6-311+G(3df)//B3LYP/6-311+G(3df) level of theory +The sister reaction "C2O + N2 <=> CNN(Singlet) + CO" +has a rate lower or equal to 1.75e+12exp(33.2 kcal/mol/RT) +formation of NCO + CN and 1CNN/3NCN + CO are too small to be important in the temperature range of 800–3000 K +Predicted values imply that C2O + N2 may not compete with the CH + N2 reaction and +thus the reaction is not expected to be important for the ‘prompt-NO’ formation in combustion. +""", +) + +entry( + index = 18, + label = "HNCN <=> H + NCN", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.79e+28, 'cm^3/(mol*s)'), n=-3.44, Ea=(64502, 'cal/mol'), T0 = (1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K'))), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See Table 1 on p. 2397 in [Lin2000a] +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 19, + label = "NCN <=> N + CN", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(3.25e+15, 'cm^3/(mol*s)'), n=0, Ea=(112921, 'cal/mol'), T0 = (1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K'))), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See Table 1 on p. 2397 in [Lin2000a] +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 20, + label = "NCN + H <=> HCN + N", + degeneracy = 1, + kinetics = Arrhenius(A=(1.89e+14, 'cm^3/(mol*s)'), n=0, Ea=(8425, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See Table 1 on p. 2397 in [Lin2000a] +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 21, + label = "CH2(T) + NCN <=> CH2CN + N", + degeneracy = 1, + kinetics = Arrhenius(A=(3.566e+13, 'cm^3/(mol*s)'), n=0, Ea=(-5184, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See Table 1 on p. 2397 in [Lin2000a] +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 22, + label = "CH2(T) + NCN <=> CH2NC + N", + degeneracy = 1, + kinetics = Arrhenius(A=(2.605e+13, 'cm^3/(mol*s)'), n=0, Ea=(4012, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See Table 1 on p. 2397 in [Lin2000a] +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 23, + label = "CH2(T) + NCN <=> CH2NCN", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.350e+08, 'cm^3/(mol*s)'), n=0, Ea=(-25608, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + Arrhenius(A=(1.259e+08, 'cm^3/(mol*s)'), n=0, Ea=(-19811, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + ], + ), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See Table 1 on p. 2397 in [Lin2000a] +Excited: Both CH2NCN products (ground + excited states) were taken into account, summing-up their rates +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 24, + label = "CH2(T) + NCN <=> H2CN + CN", + degeneracy = 1, + kinetics = Arrhenius(A=(7.992e+13, 'cm^3/(mol*s)'), n=0, Ea=(4630, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See Table 1 on p. 2397 in [Lin2000a] +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 25, + label = "CH2(T) + NCN <=> HCN + HNC", + degeneracy = 1, + kinetics = Arrhenius(A=(2.694e+12, 'cm^3/(mol*s)'), n=0, Ea=(4633, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See Table 1 on p. 2397 in [Lin2000a] +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 26, + label = "CH + NCN <=> HCCN + N", + degeneracy = 1, + kinetics = Arrhenius(A=(2.291e+14, 'cm^3/(mol*s)'), n=0, Ea=(5094, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See Table 1 on p. 2397 in [Lin2000a] +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 27, + label = "CH + NCN <=> HCN + CN", + degeneracy = 1, + kinetics = Arrhenius(A=(3.214e+13, 'cm^3/(mol*s)'), n=0, Ea=(-860, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See Table 1 on p. 2397 in [Lin2000a] +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 28, + label = "NCN + CN <=> C2N2 + N", + degeneracy = 1, + kinetics = Arrhenius(A=(1.251e+14, 'cm^3/(mol*s)'), n=0, Ea=(8020, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See Table 1 on p. 2397 in [Lin2000a] +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +In the original paper this reaction appears as "CN + NCN = (CN)2", which is not stoichiometric. +10.1016/j.combustflame.2015.11.007 Table 5 entree 11 cites [Lin2000a] and reports this reaction as "NCN + CN = C2N2 + N" +""", +) + +entry( + index = 29, + label = "NCN + CN <=> NCNCN", + degeneracy = 1, + kinetics = Arrhenius(A=(1.010e+09, 'cm^3/(mol*s)'), n=0, Ea=(-34691, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See Table 1 on p. 2397 in [Lin2000a] +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +Added as a training reaction to R_Recombination +""", +) + +entry( + index = 30, + label = "CH3 + NCN <=> CH3CN + N", + degeneracy = 1, + kinetics = Arrhenius(A=(8.062e+10, 'cm^3/(mol*s)'), n=0, Ea=(13332, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See Table 1 on p. 2397 in [Lin2000a] +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 31, + label = "NCN + NCN <=> CN + CN + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.70e+12, 'cm^3/(mol*s)','+|-',6e+10), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(965, 'K'), Tmax=(1900, 'K')), + shortDesc = u"""[Friedrichs2012]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +T range: 965-1900 K, 0.14-1.9 bar +Shock tube +""", +) + +entry( + index = 32, + label = "NCN <=> C(T) + N2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(8.90e+14, 'cm^3/(mol*s)','+|-',1.78e+14), n=0, Ea=(62140, 'cal/mol'), T0 = (1, 'K'), Tmin=(2012, 'K'), Tmax=(2204, 'K'))), + shortDesc = u"""[Friedrichs2012]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +T range: 2012-3248 K, 0.703-2.204 bar +Shock tube +""", +) + +entry( + index = 33, + label = "CH3 + NCN <=> CH2NH + CN", + degeneracy = 1, + kinetics = Arrhenius(A=(1.378e+7, 'cm^3/(mol*s)'), n=0, Ea=(-49933, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See Table 1 on p. 2397 in [Lin2000a] +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 34, + label = "NCN + N <=> N2 + CN", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Lin2000a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See Table 1 on p. 2397 in [Lin2000a] +T range: 2000-4000 K +Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 35, + label = "C(T) + NCN <=> CN + CN", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + shortDesc = u"""[Friedrichs2012]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +T range: 2000-4000 K +[Lin2000a] said k = 1e+13 (Table 1 on p. 2397) +""", +) + +entry( + index = 36, + label = "NCN + O2 <=> NCO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.80e+09, 'cm^3/(mol*s)'), n=0.51, Ea=(24596, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2005a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k1 +This path (producing NCO+NO) is faster than the competing path (producing CNO+NO) described below +T range: 1000-3000 K +The stationary points of species on the low-energy paths were also examined with the third-order Rayleigh– +Schrodinger perturbation (CASPT3) and the multireference configuration interaction including +Davidson’s correction for higher excitations (MRCI + Q) theories at the CASPT3 (4, 4)/aug-cc- +PVTZ//CASSCF(4,4)/cc-pVDZ(4,4) and MRCI+Q(4,4)/aug-cc-PVTZ //CASSCF (4, 4)/cc-pVDZ(4, 4) +levels. The rate constants have been calculated based on the energies obtained at the G2M(CC1) level. +""", +) + +entry( + index = 37, + label = "NCN + O2 <=> CNO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.08e+08, 'cm^3/(mol*s)'), n=0.54, Ea=(24461, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2005a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k2 +T range: 1000-3000 K +The stationary points of species on the low-energy paths were also examined with the third-order Rayleigh– +Schrodinger perturbation (CASPT3) and the multireference configuration interaction including +Davidson’s correction for higher excitations (MRCI + Q) theories at the CASPT3 (4, 4)/aug-cc- +PVTZ//CASSCF(4,4)/cc-pVDZ(4,4) and MRCI+Q(4,4)/aug-cc-PVTZ //CASSCF (4, 4)/cc-pVDZ(4, 4) +levels. The rate constants have been calculated based on the energies obtained at the G2M(CC1) level. +""", +) + +entry( + index = 38, + label = "NCN + O <=> CO + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.43e+02, 'cm^3/(mol*s)'), n=2.32, Ea=(-1135, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2007a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k1 +T range: 200-3000 K +""", +) + +entry( + index = 39, + label = "NCN + O <=> CN + NO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.87e+12, 'cm^3/(mol*s)'), n=0.18, Ea=(-46, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.07e+13, 'cm^3/(mol*s)'), n=0.15, Ea=(-30, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2007a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k2 and k3 +T range: 200-3000 K +Measured rate constant is also available by [Friedrichs2011] and [Friedrichs2012] +""", +) + +entry( + index = 40, + label = "CN + NO <=> NCO + N", + degeneracy = 1, + kinetics = Arrhenius(A=(5.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(30623, 'cal/mol'), T0=(1, 'K'), Tmin=(2200, 'K'), Tmax=(2810, 'K')), + shortDesc = u"""[Lin1993]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k1 +T range: 2200-2810 K +Shock Tube + BAC-MP4 +""", +) + +entry( + index = 41, + label = "CN + NO <=> CO + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(27820, 'cal/mol'), T0=(1, 'K'), Tmin=(2200, 'K'), Tmax=(2810, 'K')), + shortDesc = u"""[Lin1993]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k2 +T range: 2200-2810 K +Shock Tube + BAC-MP4 +""", +) + +entry( + index = 42, + label = "NCN + O <=> N + NCO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.21e+09, 'cm^3/(mol*s)'), n=0.42, Ea=(-157, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2007a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k4 +T range: 200-3000 K +""", +) + +entry( + index = 43, + label = "NCN + NO <=> CN + N2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.89e+12, 'cm^3/(mol*s)','+|-',1.32e+11), n=0, Ea=(6286, 'cal/mol','+|-',380), T0=(1, 'K'), Tmin=(764, 'K'), Tmax=(1944, 'K')), + shortDesc = u"""[Friedrichs2011]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k10 +rate expression on p. 14386 +Experimental T range: 764-1944 K +Uncertainty estimate: +/- 7%; activation energy uncertainty: +/- 380 cal/mol +""", +) + +entry( + index = 44, + label = "NCN + NO2 <=> NCNO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.7e+12, 'cm^3/(mol*s)','+|-',8.9e+11), n=0, Ea=(9082, 'cal/mol','+|-',910), T0=(1, 'K'), Tmin=(704, 'K'), Tmax=(1659, 'K')), + shortDesc = u"""[Friedrichs2011]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k11 +rate expression on p. 14388 +Experimental T range: 704-1659 K +Uncertainty estimate: +/- 19%; activation energy uncertainty: +/- 910 cal/mol +""", +) + +entry( + index = 45, + label = "HNCN + OH <=> OHNHCN", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 300, 760, 7600], 'torr'), + arrhenius = [ + Arrhenius(A=(2.43e+40, 'cm^3/(mol*s)'), n=-10.14, Ea=(4261, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.16e+41, 'cm^3/(mol*s)'), n=-10.17, Ea=(4539, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.17e+42, 'cm^3/(mol*s)'), n=-10.22, Ea=(5065, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.96e+43, 'cm^3/(mol*s)'), n=-10.24, Ea=(5425, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.47e+43, 'cm^3/(mol*s)'), n=-10.24, Ea=(5773, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.35e+44, 'cm^3/(mol*s)'), n=-10.19, Ea=(6818, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2007b]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k1 (see reactions on p. 6735, and rates on p. 6738) +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +""", +) + +entry( + index = 46, + label = "HNCN + OH <=> HCN + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.77e+11, 'cm^3/(mol*s)'), n=0, Ea=(14387, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2007b]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k3 and k6 (see reactions on p. 6735, and rates on p. 6738) +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +Since this reaction principally has a degeneracy of 2 (already taken into account in the above rate), +The rates of the two PDepArrhenius reactions were summed-up. +Since k3 is almost independent on pressure, and k6 is more than an order of magnitude lower, +the overall rate had an almost insignificant pressure dependent rate: + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 300, 760, 7600], 'torr'), + arrhenius = [ + Arrhenius(A=(1.76e+11, 'cm^3/(mol*s)'), n=0, Ea=(14377, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.78e+11, 'cm^3/(mol*s)'), n=0, Ea=(14389, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.76e+11, 'cm^3/(mol*s)'), n=0, Ea=(14385, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.78e+11, 'cm^3/(mol*s)'), n=0, Ea=(14389, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.77e+11, 'cm^3/(mol*s)'), n=0, Ea=(14387, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.77e+11, 'cm^3/(mol*s)'), n=0, Ea=(14395, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), +(This was calculated by fitting an Arrhenius expression to the sum of the rates with a coefficient of determination = 0.9993) +Hence, the final fitted rate is the average of the above PDepArrhenius rates. +""", +) + +entry( + index = 47, + label = "HNCN + OH <=> HONCNH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 300, 760, 7600], 'torr'), + arrhenius = [ + Arrhenius(A=(8.85e+35, 'cm^3/(mol*s)'), n=-9.02, Ea=(1304, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(6.26e+38, 'cm^3/(mol*s)'), n=-9.54, Ea=(2579, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.05e+41, 'cm^3/(mol*s)'), n=-9.95, Ea=(3768, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.49e+41, 'cm^3/(mol*s)'), n=-9.93, Ea=(3873, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.87e+43, 'cm^3/(mol*s)'), n=-10.25, Ea=(4660, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.46e+44, 'cm^3/(mol*s)'), n=-10.26, Ea=(5475, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2007b]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k4 (see reactions on p. 6735, and rates on p. 6738) +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +""", +) + +entry( + index = 48, + label = "HNCN + OH <=> NH2 + NCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 300, 760, 7600], 'torr'), + arrhenius = [ + Arrhenius(A=(1.92e+11, 'cm^3/(mol*s)'), n=0, Ea=(7591, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.06e+11, 'cm^3/(mol*s)'), n=0, Ea=(7681, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.49e+11, 'cm^3/(mol*s)'), n=0, Ea=(8239, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.89e+11, 'cm^3/(mol*s)'), n=0, Ea=(8833, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.41e+11, 'cm^3/(mol*s)'), n=0, Ea=(9187, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.89e+11, 'cm^3/(mol*s)'), n=0, Ea=(10761, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2007b]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k5 and k10 (see reactions on p. 6735, and rates on p. 6738) +T range: 500-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +Since this reaction proncipally has a degeneracy of 2 (already taken into account in the above rate), +The rates of the two PDepArrhenius reactions were summed-up, and an Arrhenius expression was fitted +with coefficients of determination ranging 0.9981 to practically 1 (improving as pressure increases). +It is noted that the deviation was higher at T < 500 K,since at lower temperatures k5 becomes +significant relative to k10; therefore this reaction was fitted at the 500-3000 K range. +""", +) + +entry( + index = 49, + label = "HNCN + OH <=> H2O + NCN", + degeneracy = 1, + kinetics = Arrhenius(A=(1.04e+05, 'cm^3/(mol*s)'), n=2.48, Ea=(-1886, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2007b]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k7 (see reactions on p. 6735, and rates on p. 6738) +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +Excited: This rate represents the reaction with NCN(T) as the product. +Kinetics for producing NCN(S) were also given from the same source: + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 300, 760, 7600], 'torr'), + arrhenius = [ + Arrhenius(A=(2.37e+01, 'cm^3/(mol*s)'), n=2.99, Ea=(-346, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.92e+01, 'cm^3/(mol*s)'), n=2.97, Ea=(-284, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.99e+01, 'cm^3/(mol*s)'), n=2.97, Ea=(-284, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.28e+01, 'cm^3/(mol*s)'), n=2.95, Ea=(-264, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.16e+01, 'cm^3/(mol*s)'), n=2.92, Ea=(-203, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.79e+02, 'cm^3/(mol*s)'), n=2.69, Ea=(-344, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 50, + label = "HNCN + OH <=> NCOHNH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 300, 760, 7600], 'torr'), + arrhenius = [ + Arrhenius(A=(1.72e+37, 'cm^3/(mol*s)'), n=-9.55, Ea=(7019, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.96e+38, 'cm^3/(mol*s)'), n=-9.54, Ea=(7836, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(8.43e+38, 'cm^3/(mol*s)'), n=-9.39, Ea=(6683, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(8.55e+38, 'cm^3/(mol*s)'), n=-9.23, Ea=(9364, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.02e+38, 'cm^3/(mol*s)'), n=-9.03, Ea=(9731, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(8.67e+36, 'cm^3/(mol*s)'), n=-8.19, Ea=(10264, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2007b]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k8 (see reactions on p. 6735, and rates on p. 6738) +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +""", +) + +entry( + index = 51, + label = "HNCN + OH <=> NCOH + NH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 300, 760, 7600], 'torr'), + arrhenius = [ + Arrhenius(A=(2.04e+06, 'cm^3/(mol*s)'), n=1.72, Ea=(5892, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.53e+06, 'cm^3/(mol*s)'), n=1.62, Ea=(6168, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.17e+05, 'cm^3/(mol*s)'), n=1.39, Ea=(6866, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.60e+08, 'cm^3/(mol*s)'), n=1.19, Ea=(7472, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(8.97e+08, 'cm^3/(mol*s)'), n=1.00, Ea=(8157, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(6.02e+10, 'cm^3/(mol*s)'), n=0.51, Ea=(10278, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2007b]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k9 (see reactions on p. 6735, and rates on p. 6738) +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +""", +) + +entry( + index = 52, + label = "NCN + OH <=> HCN + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.23e+11, 'cm^3/(mol*s)'), n=0.35, Ea=(4660, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2005b]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +from [Lin2005b] as reported by B.A. Williams et al., Proceedings of the Combustion Institute 2009, 32(1), 343-350, doi: 10.1016/j.proci.2008.06.175 +See Table 1 (p. 345) in B.A. Williams et al. +(Note that in Table 1 in B.A. Williams et al. the Ea values are stated to be in kcal/mol, but are actually in cal/mol) +T range: 200-3000 K +""", +) + +entry( + index = 53, + label = "O + HNCN <=> NO + HNC", + degeneracy = 1, + kinetics = Arrhenius(A=(1.48e+14, 'cm^3/(mol*s)'), n=-0.08, Ea=(22, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2009a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k1 in [Lin2009a] +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory +""", +) + +entry( + index = 54, + label = "O + HNCN <=> NH + NCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.14e+14, 'cm^3/(mol*s)'), n=-0.13, Ea=(310, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(8.61e+25, 'cm^3/(mol*s)'), n=-5.14, Ea=(10014, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2009a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k2 and k9 in [Lin2009a] +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory +""", +) + +entry( + index = 55, + label = "O + HNCN <=> OH + NCN", + degeneracy = 4, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.00e-04, 'cm^3/(mol*s)'), n=4.02, Ea=(2560, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.08e+09, 'cm^3/(mol*s)'), n=0.47, Ea=(-1677, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.55e+28, 'cm^3/(mol*s)'), n=-5.79, Ea=(17237, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.48e+22, 'cm^3/(mol*s)'), n=-3.37, Ea=(5429, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2009a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k3, k5, k7, and k8 (all form the exact same products, degeneracy = 4) +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory +Added as a training reaction to H_Abstraction (k8 only) +""", +) + +entry( + index = 56, + label = "O + HNCN <=> HN(O)CN", + degeneracy = 1, + kinetics = Arrhenius(A=(9.45e+39, 'cm^3/(mol*s)'), n=-10.47, Ea=(5316, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2009a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k4 in [Lin2009a] +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory +""", +) + +entry( + index = 57, + label = "O + HNCN <=> CN + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.32e+10, 'cm^3/(mol*s)'), n=0.62, Ea=(189, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2009a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k6 +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory +""", +) + +entry( + index = 58, + label = "O2 + HNCN <=> OH + NCNO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.31e-22, 'cm^3/(mol*s)'), n=8.55, Ea=(12102, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2009a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k10 +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory +""", +) + +entry( + index = 59, + label = "O2 + HNCN <=> HO2 + NCN", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.04e-10, 'cm^3/(mol*s)'), n=5.92, Ea=(21661, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.61e+08, 'cm^3/(mol*s)'), n=1.25, Ea=(24443, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2009a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k11 and k13 +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory +Added as a training reaction to H_Abstraction (k13 only) +""", +) + +entry( + index = 60, + label = "O2 + HNCN <=> O + HNC(O)N", + degeneracy = 1, + kinetics = Arrhenius(A=(1.98e+09, 'cm^3/(mol*s)'), n=0.64, Ea=(38154, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2009a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k12 +T range: 300-3000 K +Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory +""", +) + +entry( + index = 61, + label = "CN + NCO <=> NCN + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.46e+14, 'cm^3/(mol*s)'), n=0.30, Ea=(952, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2009b]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +See p. 6324 in [Lin2000a] +T range: 1000-3000 K +Excited: Because k_triplet is much less than k_singlet by a factor of 20-80, +the contribution of the triplet channel to the NCO(T) + CN reaction is negligible. +Several levels of theory were used: +G2M//B3LYP/6-311+G(d), QCISD(T)/6-311+G(3df)//QCISD/6-311+G(d), CCSD(T)/6-311+G(3df)//CCSD/6-311+G(d), +CASPT2(10,10)/6-311+G(d)//CAS(10,10)/6-311+G(d). +""", +) + +entry( + index = 62, + label = "C2N2 + O <=> CN + NCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.01e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1920, 'K'), Tmax=(2110, 'K')), + shortDesc = u"""[Hanson1984a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k2 +T range: 1920-2110 K +Shock Tube +""", +) + +entry( + index = 63, + label = "CN + HCN <=> C2N2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.51e+07, 'cm^3/(mol*s)'), n=1.71, Ea=(1530, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Hanson1996]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +T range: 300-3000 K +k2 Table 1, p. 249 +Shock Tube +""", +) + +entry( + index = 64, + label = "CN + O <=> CO + N", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1920, 'K'), Tmax=(2110, 'K')), + shortDesc = u"""[Hanson1984a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k3 +T range: 1920-2110 K +Shock Tube +""", +) + +entry( + index = 65, + label = "CN + O2 <=> NCO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1920, 'K'), Tmax=(2110, 'K')), + shortDesc = u"""[Hanson1984a]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k4 +T range: 1920-2110 K +Shock Tube +""", +) + +entry( + index = 66, + label = "NCO + H2 <=> HNCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.61e+12, 'cm^3/(mol*s)','+|-',1.46e+12), n=0, Ea=(9000, 'cal/mol'), T0=(1, 'K'), Tmin=(592, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Perry1985]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +k6 +T range: 592-913(-2000) K +Ea uncertainty: 17% +Shock Tube +""", +) + +entry( + index = 67, + label = "N2O <=> N2 + O", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.0e+14, 'cm^3/(mol*s)'), n=0, Ea=(56099, 'cal/mol'), T0 = (1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K'))), + shortDesc = u"""[DeanBozz2000]""", + longDesc = +u""" +Part of the "N2O Pathway" +Rate taken from: +Johnsson, J.E., Glarborg, P., & Dam-Johansen, K. (1992). 24th Symposium (International) on Combustion, p. 917 +As reported by Dean & Bozzelli, see 2.5.3 on p. 143 +Measured in a flow reactor with Ar as bath gas. +T range: 1000-3000 K +""", +) + +entry( + index = 68, + label = "O + N2O <=> N2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[DeanBozz2000]""", + longDesc = +u""" +Part of the "N2O Pathway" +Rate taken from: +Davidson, D.E, DiRosa, M.D., Chang, A.Y., & Hanson, R.K. (1991). 18th International Symposium on Shock Waves, Sendai, p. 813 +As reported by Dean & Bozzelli, see 2.5.4 omn p. 145 +""", +) + +entry( + index = 69, + label = "O + N2O <=> NO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(23151, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[DeanBozz2000]""", + longDesc = +u""" +Part of the "N2O Pathway" +Rate taken from: +Davidson, D.E, DiRosa, M.D., Chang, A.Y., & Hanson, R.K. (1991). 18th International Symposium on Shock Waves, Sendai, p. 813 +As reported by Dean & Bozzelli, see 2.5.4 omn p. 145 +""", +) + +entry( + index = 70, + label = "H + N2O <=> HNNO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(9082, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[DeanBozz2000]""", + longDesc = +u""" +Part of the "N2O Pathway" +See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163 +""", +) + +entry( + index = 71, + label = "H + N2O <=> NNOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(18403, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[DeanBozz2000]""", + longDesc = +u""" +Part of the "N2O Pathway" +See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163 +""", +) + +entry( + index = 72, + label = "HNNO <=> NH + NO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.0e+15, 'cm^3/(mol*s)'), n=0, Ea=(49952, 'cal/mol'), T0 = (1, 'K'))), + shortDesc = u"""[DeanBozz2000]""", + longDesc = +u""" +Part of the "N2O Pathway" +See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163 +""", +) + +entry( + index = 73, + label = "HNNO <=> N2 + OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(6.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(29398, 'cal/mol'), T0 = (1, 'K'))), + shortDesc = u"""[DeanBozz2000]""", + longDesc = +u""" +Part of the "N2O Pathway" +See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163 +""", +) + +entry( + index = 74, + label = "N2O + NO <=> N2 + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.26e+05, 'cm^3/(mol*s)'), n=2.23, Ea=(46286, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), + shortDesc = u"""[Lin1996b]""", + longDesc = +u""" +Part of the "N2O Pathway" +k1 on p. 695 +T range: 300-5000 K +calculations done at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 75, + label = "N2O + OH <=> N2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.29e-02, 'cm^3/(mol*s)'), n=4.72, Ea=(36565, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(5000, 'K')), + shortDesc = u"""[Lin1996b]""", + longDesc = +u""" +Part of the "N2O Pathway" +k2A on p. 702 +T range: 1000-5000 K +calculations done at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory +For the low T range (300-1000 K) the reccomended rate for both "N2O + OH <=> N2 + HO2" and "N2O + OH <=> HNO + NO" is: + kinetics = Arrhenius(A=(2.87e+08, 'cm^3/(mol*s)'), n=0, Ea=(20436, 'cal/mol'), T0=(1, 'K')), +""", +) + +entry( + index = 76, + label = "N2O + OH <=> HNO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.18e-04, 'cm^3/(mol*s)'), n=4.33, Ea=(25039, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(5000, 'K')), + shortDesc = u"""[Lin1996b]""", + longDesc = +u""" +Part of the "N2O Pathway" +k2B on p. 702 +T range: 1000-5000 K +calculations done at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 77, + label = "HNNO <=> O + NNH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.9e+15, 'cm^3/(mol*s)'), n=0, Ea=(61663, 'cal/mol'), T0 = (1, 'K'))), + shortDesc = u"""[DeanBozz2000]""", + longDesc = +u""" +Part of the "NNH Pathway" +See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163 +""", +) + +entry( + index = 78, + label = "NNH + O <=> N2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+14, 'cm^3/(mol*s)'), n=-0.274, Ea=(-22, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Miller2011]""", + longDesc = +u""" +Part of the "NNH Pathway" +calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level +Also available from [Bozzelli1994]: + kinetics = Arrhenius(A=(5.5e+18, 'cm^3/(mol*s)'), n=-1.06, Ea=(47300, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(4000, 'K')), +T range: 300-4000 K, k1d, QRRK +""", +) + +entry( + index = 79, + label = "NNH + O <=> N2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0.145, Ea=(-217, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Miller2011]""", + longDesc = +u""" +Part of the "NNH Pathway" +calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level +""", +) + +entry( + index = 80, + label = "NNH + O <=> NH + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+11, 'cm^3/(mol*s)','+|-',2.6e+11), n=0.388, Ea=(-409, 'cal/mol','+|-',102), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Miller2011]""", + longDesc = +u""" +Part of the "NNH Pathway" +calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level +Also available from [DeRuyck2001]: + kinetics = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=0, Ea=(4015, 'cal/mol'), T0=(1, 'K'), Tmin=(1200, 'K'), Tmax=(2500, 'K')), +k1, T range: 1200-2500 K, Uncertainty: A 50%, Ea 25% +""", +) + +entry( + index = 81, + label = "N2 + H <=> NNH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.6e+15, 'cm^3/(mol*s)'), n=-0.64, Ea=(15333, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(25000, 'K')), + shortDesc = u"""[Varandas2005]""", + longDesc = +u""" +Part of the "NNH Pathway" +T range: 300-25000 K +reaction -3 in [Varandas2005] +Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC +method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set. +The paper reports a HO-RR rate, and a sum-over-states rate (where vib-rot aren't assumed to be independent). +The sum-over-states rate was taken here. +Added as a training reaction to R_Addition_MultipleBond +""", +) + +entry( + index = 82, + label = "N + NH <=> N2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.41e+11, 'cm^3/(mol*s)'), n=0.51, Ea=(18, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Varandas2005]""", + longDesc = +u""" +Part of the "NNH Pathway" +reaction 1 in [Varandas2005] +Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC +method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set. +""", +) + +entry( + index = 83, + label = "N + NH <=> N + N + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.75e+14, 'cm^3/(mol*s)'), n=-0.20, Ea=(54159, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Varandas2005]""", + longDesc = +u""" +Part of the "NNH Pathway" +reaction 1 in [Varandas2005] +Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC +method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set. +The fragmentation channel (N + NH <=> N + N + H) opens up at ~3000 K, and even at very high T (25000 K) it rate is +an order of magnitute lower than N + NH <=> N2 + H. Although probably insignificant, it is brought here for completeness. +""", +) + +entry( + index = 84, + label = "N + H2 <=> NH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.60e+14, 'cm^3/(mol*s)'), n=0, Ea=(25138, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Hanson1990b]""", + longDesc = +u""" +Part of the "NNH Pathway" +See [Hanson1990b] R2; p. 860 +Shock Tube +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 85, + label = "NNH + O2 <=> N2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.55e+13, 'cm^3/(mol*s)','*|/',1.5), n=-0.385, Ea=(-13.4, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2400, 'K')), + shortDesc = u"""[Miller2011]""", + longDesc = +u""" +Part of the "NNH Pathway" +p. 776 +T range: 200-2400 K +Uncertainty: a factor of 1.5 +calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level +""", +) + +entry( + index = 86, + label = "NNH + H <=> H2 + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[DeanBozz2000]""", + longDesc = +u""" +Part of the "NNH Pathway" +reaction 28c, p. 237 +DHT estimate +""", +) + +entry( + index = 87, + label = "NNH + OH <=> H2O + N2", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.4e+22, 'cm^3/(mol*s)'), n=-2.88, Ea=(2444, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.25e+06, 'cm^3/(mol*s)'), n=2.00, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""[DeanBozz2000]""", + longDesc = +u""" +Part of the "NNH Pathway" +reaction 28d1 and 28d2, p. 237-238 +calculated using QRRK / DHT +""", +) + +entry( + index = 88, + label = "NH3 <=> NH2 + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.20e+16, 'cm^3/(mol*s)'), n=0, Ea=(93468, 'cal/mol'), T0 = (1, 'K'), Tmin=(2200, 'K'), Tmax=(2800, 'K'))), + shortDesc = u"""[Hanson1990a]""", + longDesc = +u""" +Part of the "NHx" subset +R1 in Table 1, p. 521 +T range: 2200-2800 K +Shock Tube +The competing reaction "NH3 <=> NH + H2" is spin-hindered, and is ~40 times lower in rate, and can be neglected. Source: [Hanson1984c] +Train! +""", +) + +entry( + index = 89, + label = "NH2 + H <=> NH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(3650, 'cal/mol'), T0=(1, 'K'), Tmin=(2200, 'K'), Tmax=(2800, 'K')), + shortDesc = u"""[Hanson1990a]""", + longDesc = +u""" +Part of the "NHx" subset +R9 in Table 1, p. 521 +T range: 2200-2800 K +Shock Tube +Train! +""", +) + +entry( + index = 90, + label = "HNCO <=> NH + CO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(3.26e+35, 'cm^3/(mol*s)'), n=-5.11, Ea=(110000, 'cal/mol'), T0 = (1, 'K'), Tmin=(1830, 'K'), Tmax=(3340, 'K'))), + shortDesc = u"""[Hanson1989]""", + longDesc = +u""" +Part of the "NHx" subset +T range: 1830-3340 K +Shock Tube +k1a +Measured in Ar +""", +) + +entry( + index = 91, + label = "NH <=> N + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.65e+14, 'cm^3/(mol*s)'), n=0, Ea=(75500, 'cal/mol'), T0 = (1, 'K'), Tmin=(3140, 'K'), Tmax=(3320, 'K'))), + shortDesc = u"""[Hanson1989]""", + longDesc = +u""" +Part of the "NHx" subset +T range: 3140-3320 K +Shock Tube +k3 +Measured in Ar +""", +) + +entry( + index = 92, + label = "N2H4 + NO <=> N2H3 + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.44e+01, 'cm^3/(mol*s)'), n=3.16, Ea=(30488, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Lin2014a]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +reaction (1), p. 78 +T range: 300-2000 K +calculations done at the CCSD(T)/CBS//CCSD level of theoty, +and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 93, + label = "N2H4 + NO <=> NH2 + NH2NO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.03e+01, 'cm^3/(mol*s)'), n=2.98, Ea=(35609, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Lin2014a]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +reaction (2), p. 78 +T range: 300-2000 K +calculations done at the CCSD(T)/CBS//CCSD level of theoty, +and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level +""", +) + +entry( + index = 94, + label = "N2H4 + NO2 <=> N2H3 + HNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e-02, 'cm^3/(mol*s)'), n=4.14, Ea=(7947, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Lin2014a]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +reaction (4), p. 78 +T range: 300-2000 K +calculations done at the CCSD(T)/CBS//CCSD level of theoty, +and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 95, + label = "N2H3 + HNO <=> NH2NHNO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.65e-02, 'cm^3/(mol*s)'), n=3.82, Ea=(17780, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Lin2014a]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +reaction (9), p. 79 +T range: 300-2000 K +calculations done at the CCSD(T)/CBS//CCSD level of theoty, +and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level +""", +) + +entry( + index = 96, + label = "N2H3 + HNO <=> N2H2 + HNOH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.85e-17, 'cm^3/(mol*s)'), n=8.15, Ea=(904, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Lin2014a]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +reaction (10), p. 79 +T range: 300-2000 K +calculations done at the CCSD(T)/CBS//CCSD level of theoty, +and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level +""", +) + +entry( + index = 97, + label = "N2H3 + HONO <=> NH2NHNO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.69e+00, 'cm^3/(mol*s)'), n=2.94, Ea=(15379, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Lin2014a]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +reaction (11), p. 79 +T range: 300-2000 K +calculations done at the CCSD(T)/CBS//CCSD level of theoty, +and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level +""", +) + +entry( + index = 98, + label = "N2H3 + HONO <=> N2H2 + H2O + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.79e-08, 'cm^3/(mol*s)'), n=5.51, Ea=(11112, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Lin2014a]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +reaction (12), p. 79 +T range: 300-2000 K +calculations done at the CCSD(T)/CBS//CCSD level of theoty, +and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level +""", +) + +entry( + index = 99, + label = "N2H4 <=> NH2 + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.57e+21, 's^-1'), n=-1.04, Ea=(66565, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 264 +T range: 700-2000 K +calculations done at the RCCSD(T)/6-311þG(3df,2p)//B3LYP/6-311G(d,p) level of theoty +Only High Pressure Limit rate was taken; low limit and 1 atm rate are also available from the same source +Also available from [Klippenstein2009]: + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(9.33e-10, 's^-1'), n=-0.414, Ea=(33, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(4.48e-14, 'cm^3/(mol*s)'), n=-5.49, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + alpha=0.31, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), +Table 3, p. 10245, T range: 300-2500 K, calculated at the (CCSD(T) and CAS+1+2+QC level +Added as a training reaction to R_Recombination +""", +) + +entry( + index = 100, + label = "N2H4 <=> N2H3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.69e+14, 's^-1'), n=-0.28, Ea=(76678, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 264 +T range: 700-2000 K +calculations done at the RCCSD(T)/6-311þG(3df,2p)//B3LYP/6-311G(d,p) level of theoty +Only High Pressure Limit rate was taken low limit and 1 atm rate are also available from the same source +Added as a training reaction to R_Recombination +""", +) + +entry( + index = 101, + label = "ONONO2 <=> NO2 + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.69e+23, 's^-1'), n=-2.43, Ea=(8148, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 265 +T range: 700-2000 K +calculations done at the UCCSD(T)/CBS//UB3LYP/6-311þþG(3df,2p) level of theoty +Only High Pressure Limit rate was taken low limit and 1 atm rate are also available from the same source +""", +) + +entry( + index = 102, + label = "ONONO2 <=> NO + NO3", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+21, 's^-1'), n=-1.76, Ea=(31535, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 265 +T range: 700-2000 K +calculations done at the UCCSD(T)/CBS//UB3LYP/6-311þþG(3df,2p) level of theoty +Only High Pressure Limit rate was taken low limit and 1 atm rate are also available from the same source +Added as a training reaction to R_Recombination +""", +) + +entry( + index = 103, + label = "N2H4 + NO2 <=> N2H3 + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.23e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(763, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 265 +T range: 250-2500 K +calculations done at the G2M(CC2)//B3LYP/6-311þþG(3df,2p) level of theoty +Also available from [Lin2014a], calculated at the CCSD(T)/CBS//CCSD level of theoty: + kinetics = Arrhenius(A=(8.25e+01, 'cm^3/(mol*s)'), n=3.13, Ea=(8863, 'cal/mol'), T0=(1, 'K')), +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 104, + label = "N2H4 + NO3 <=> N2H3 + HNO3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.28e+04, 'cm^3/(mol*s)'), n=2.53, Ea=(-2947, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 269 +T range: 300-3000 K +calculations done at the CCSD(T)//BHandHLYP/6-311þþG(3df,2p) level of theoty +Pressure independent at least up to 100 atm +A different rate for the same reaction is available from the same author (M.C. Lin) published in the same year...: [Lin2014a] +But this [Lin2014a] rate is a factor of 3 lower at 1500 K: + kinetics = Arrhenius(A=(6.20e+03, 'cm^3/(mol*s)'), n=2.64, Ea=(594, 'cal/mol'), T0=(1, 'K')), +[Lin2014a] reaction (6), p. 79 +T range: 300-2000 K +calculations done at the CCSD(T)/CBS//CCSD level of theoty, +and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 105, + label = "N2H4 + NO3 <=> HONO + N2H3O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.46e+03, 'cm^3/(mol*s)'), n=2.51, Ea=(-7452, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 269 +T range: 1000-3000 K +calculations done at the CCSD(T)//BHandHLYP/6-311þþG(3df,2p) level of theoty +Pressure independent at least up to 100 atm +The Low T (300-1000 K) rate is: + kinetics = Arrhenius(A=(1.10e+18, 'cm^3/(mol*s)'), n=-1.84, Ea=(-642, 'cal/mol'), T0=(1, 'K')), +A different rate for the same reaction is available from the same author (M.C. Lin) published at the same year: [Lin2014a] +But this [Lin2014a] rate is a O(2) lower at 1500 K: + kinetics = Arrhenius(A=(2.04e+03, 'cm^3/(mol*s)'), n=2.59, Ea=(5612, 'cal/mol'), T0=(1, 'K')), +T range: 1000-2000 K + kinetics = Arrhenius(A=(1.63e+11, 'cm^3/(mol*s)'), n=0.20, Ea=(2180, 'cal/mol'), T0=(1, 'K')), +T range: 300-1000 K +[Lin2014a] reaction (7), p. 79 +calculations done at the CCSD(T)/CBS//CCSD level of theoty, +and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level +""", +) + +entry( + index = 106, + label = "N2H4 + N2O4 <=> HONO + NH2NHNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.39e+02, 'cm^3/(mol*s)'), n=2.62, Ea=(13112, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 271 +T range: 200-2500 K +calculations done at the G2M(CC3)//B3LYP level of theoty +""", +) + +entry( + index = 107, + label = "N2H4 + ONONO2 <=> HNO3 + NH2NHNO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.7e+14, 'cm^3/(mol*s)','+|-',6.1e+13), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 272 +T range: 250-2500 K +calculations done at the G2M(CC3)//B3LYP level of theoty +Reaction has a negligible T dependence in the explored range +uncertainty: +/- 13% +conformer-dup: The T-dependency of both cis-ONONO2 and trans-ONONO2 reacting with N2H4 +in this pathway is negligable. The summation of the two constant rate coefficients is taken here. +""", +) + +entry( + index = 108, + label = "NH2NHNO <=> N2H3 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.24e+15, 's^-1'), n=-0.15, Ea=(35611, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(1500, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 274 +T range: 250-1500 K +calculations done at the CCSD(T)/6-311þG(3df,2p) level of theoty +Added as a training reaction to R_Recombination +""", +) + +entry( + index = 109, + label = "N2H3 + NO2 <=> N2H2 + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.40e+55, 'cm^3/(mol*s)'), n=-16.7, Ea=(-14397, 'cal/mol'), T0=(1, 'K'), Tmin=(800, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +k5, p. 278 +T range: 800-3000 K, P = 1 atm +calculations done at the CCSD(T)/6-311++G(3df,2p)//B3LYP/6-311++G(3df,2p) level of theoty +The Low T (300-800 K) rate is: + kinetics = Arrhenius(A=(4.99e+46, 'cm^3/(mol*s)'), n=-11.8, Ea=(6055, 'cal/mol'), T0=(1, 'K')), +Added as a training reaction to Disproportionation +""", +) + +entry( + index = 110, + label = "N2H3 + NO2 <=> N2H2 + HNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.12e+07, 'cm^3/(mol*s)'), n=-0.2, Ea=(-2736, 'cal/mol'), T0=(1, 'K'), Tmin=(1500, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +k7 p. 278 +T range: 1500-3000 K, P = 1 atm +calculations done at the CCSD(T)/6-311++G(3df,2p)//B3LYP/6-311++G(3df,2p) level of theoty +The Low T (300-1500 K) rate is: + kinetics = Arrhenius(A=(4.07e+08, 'cm^3/(mol*s)'), n=0.5, Ea=(-2395, 'cal/mol'), T0=(1, 'K')), +""", +) + +entry( + index = 111, + label = "N2H3 + NO2 <=> N2H3O + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.14e+00, 'cm^3/(mol*s)'), n=2.8, Ea=(-8853, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +k6, p. 278 +T range: 1000-3000 K, P = 1 atm +calculations done at the CCSD(T)/6-311++G(3df,2p)//B3LYP/6-311++G(3df,2p) level of theoty +The Low T (300-1000 K) rate is: + kinetics = Arrhenius(A=(1.08e+20, 'cm^3/(mol*s)'), n=-2.9, Ea=(792.3, 'cal/mol'), T0=(1, 'K')), +""", +) + +entry( + index = 112, + label = "N2H3 + N2O4 <=> NH2NHNO2 + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.10e+10, 'cm^3/(mol*s)'), n=0.87, Ea=(11772, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 281 +T range: 300-3000 K +calculations done at the CCSD(T)/6-311þþG(3df,2p)//B3LYP/6-311þþG(3df,2p) level of theoty +""", +) + +entry( + index = 113, + label = "N2H3 + N2O4 <=> N2H2 + HONO + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(8.55e+10, 'cm^3/(mol*s)'), n=0.74, Ea=(11707, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 281 +T range: 300-3000 K +calculations done at the CCSD(T)/6-311þþG(3df,2p)//B3LYP/6-311þþG(3df,2p) level of theoty +""", +) + +entry( + index = 114, + label = "N2H3 + N2O4 <=> NH2NHONO + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.54e+13, 'cm^3/(mol*s)'), n=0.76, Ea=(15960, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 281 +T range: 300-3000 K +calculations done at the CCSD(T)/6-311þþG(3df,2p)//B3LYP/6-311þþG(3df,2p) level of theoty +""", +) + +entry( + index = 115, + label = "N2H3 + N2O4 <=> N2H3O + N2O3", + degeneracy = 1, + kinetics = Arrhenius(A=(3.69e+11, 'cm^3/(mol*s)'), n=0.87, Ea=(8047.4, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 281 +T range: 300-3000 K +calculations done at the CCSD(T)/6-311þþG(3df,2p)//B3LYP/6-311þþG(3df,2p) level of theoty +""", +) + +entry( + index = 116, + label = "N2H3O <=> NH3 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.86e+22, 's^-1'), n=-2.80, Ea=(79296, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 284 +T range: 300-3000 K, P = 1 atm +calculations done at the CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) level of theoty +""", +) + +entry( + index = 117, + label = "N2H3O <=> NH2 + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(9.12e+33, 's^-1'), n=-6.68, Ea=(35217, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 284 +T range: 300-3000 K, P = 1 atm +calculations done at the CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) level of theoty +Added as a training reaction to R_Additiom_MultipleBond +""", +) + +entry( + index = 118, + label = "N2H3O <=> NH2NO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.57e+34, 's^-1'), n=-6.63, Ea=(44953, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 284 +T range: 300-3000 K, P = 1 atm +calculations done at the CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) level of theoty +Added as a training reaction to R_Additiom_MultipleBond +""", +) + +entry( + index = 119, + label = "N2H2 + NO2 <=> HONO + NNH", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.25e+00, 'cm^3/(mol*s)'), n=3.80, Ea=(10410, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(2.33e-01, 'cm^3/(mol*s)'), n=3.50, Ea=(-129, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 287 +T range: 300-2500 K +calculations done at the CCSD(T)/6-311þþG(3df,2p)//B3LYP/6-311þþG(3df,2p) level of theoty +conformer-dup: rates summed for trans/cis-N2H2 +""", +) + +entry( + index = 120, + label = "N2H2 + N2O4 <=> HONO + NO2 + NNH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.79e+00, 'cm^3/(mol*s)'), n=3.10, Ea=(28787, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 288 +T range: 300-2500 K +calculations done at the B3LYP/6-311þþG(3df,2p) level +""", +) + +entry( + index = 121, + label = "N2H2 + N2O4 <=> HONO + HNO2 + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.38e-02, 'cm^3/(mol*s)'), n=3.90, Ea=(13360, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 288 +T range: 300-2500 K +calculations done at the B3LYP/6-311þþG(3df,2p) level +""", +) + +entry( + index = 122, + label = "N2H2 + OH <=> NNH + H2O", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(6.74e+03, 'cm^3/(mol*s)'), n=2.80, Ea=(-507, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(7.65e+04, 'cm^3/(mol*s)'), n=2.25, Ea=(-2351, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc = u"""[Lin2014b]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 292 +T range: 300-2500 K +calculations done at the CCSD(T)/6-311++G(3df,2p)//B3LYP/6311++G(3df,2p) level of theory +conformer-dup: rates summed for trans/cis-N2H2 +""", +) + +entry( + index = 123, + label = "N2O4 + H2O <=> HONO + HNO3", + degeneracy = 1, + kinetics = Arrhenius(A=(4.58e-02, 'cm^3/(mol*s)'), n=4.53, Ea=(29830, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Lin2012]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 4469 +T range: 200-2500 K +calculations done at the CCSD(T)/6-311++G(3df,2p)//B3LYP/6-311++G(3df,2p) level of theory +""", +) + +entry( + index = 124, + label = "ONONO2 + H2O <=> HONO + HNO3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.93e+06, 'cm^3/(mol*s)'), n=1.88, Ea=(4064, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Lin2012]""", + longDesc = +u""" +Part of the "N2H4 + N2O4" subset +p. 4469 +T range: 200-2500 K +calculations done at the CCSD(T)/6-311++G(3df,2p)//B3LYP/6-311++G(3df,2p) level of theory +conformer-dup: Taken as the sum of the trans-HONO and cis-HONO rates (k2+k3, as reported) +""", +) + +entry( + index = 125, + label = "CH3NO2 <=> CH3 + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.88e+24, 's^-1'), n=-2.35, Ea=(62398, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2013a]""", + longDesc = +u""" +Part of the "CH3NO2" subset +p. 7311 +T range: 500-3000 K +calculations done at the UCCSD(T)/CBS//UB3LYP/6-311+G(3df,2p) level of theory +The high pressure limit rate is giving here. A 1 atm rate is also available from the same source. +Added as a training reaction to R_Recombination +""", +) + +entry( + index = 126, + label = "CH3NO2 <=> CH3ONO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(7.05e+54, 'cm^3/(mol*s)'), n=-10.94, Ea=(64344, 'cal/mol'), T0=(1, 'K'))), + shortDesc = u"""[Lin2013a]""", + longDesc = +u""" +Part of the "CH3NO2" subset +p. 7311 +calculations done at the UCCSD(T)/CBS//UB3LYP/6-311+G(3df,2p) level of theory +""", +) + +entry( + index = 127, + label = "CH3NO2 <=> CH3O + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.91e+19, 's^-1'), n=-1.84, Ea=(60809, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2013a]""", + longDesc = +u""" +Part of the "CH3NO2" subset +p. 7311 +T range: 300-3000 K, valid for 10e-5 to 760 torr +calculations done at the UCCSD(T)/CBS//UB3LYP/6-311+G(3df,2p) level of theory +""", +) + +entry( + index = 128, + label = "CH3NO2 <=> CH2O + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.15e+17, 's^-1'), n=-0.75, Ea=(60014, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2013a]""", + longDesc = +u""" +Part of the "CH3NO2" subset +p. 7311 +T range: 300-3000 K, valid for 10e-5 to 760 torr +calculations done at the UCCSD(T)/CBS//UB3LYP/6-311+G(3df,2p) level of theory +""", +) + +entry( + index = 129, + label = "CH3ONO <=> CH3O + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.58e+23, 's^-1'), n=-2.18, Ea=(41930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2013a]""", + longDesc = +u""" +Part of the "CH3NO2" subset +p. 7311 +T range: 300-3000 K +calculations done at the UCCSD(T)/CBS//UB3LYP/6-311+G(3df,2p) level of theory +The high pressure limit rate is giving here. A 1 atm rate is akso available from the same source. +Added as a training reaction to R_Recombination +""", +) + +entry( + index = 130, + label = "CH3 + NO2 <=> CH2(T) + HNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(39600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Yamaguchi1999]""", + longDesc = +u""" +Part of the "CH3NO2" subset +p. 8275, Table 3 +T: 800 K +calculations done at the MP2(frozen core)/6-311++G(2d,p) level of theory +""", +) + +entry( + index = 131, + label = "CH3 + NO2 <=> CH2(T) + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.0e+14, 'cm^3/(mol*s)'), n=0, Ea=(46900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Yamaguchi1999]""", + longDesc = +u""" +Part of the "CH3NO2" subset +p. 8275, Table 3 +T: 800 K +calculations done at the MP2(frozen core)/6-311++G(2d,p) level of theory +""", +) + +entry( + index = 132, + label = "CH3O + CH4 <=> CH3OH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(16900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Yamaguchi1999]""", + longDesc = +u""" +Part of the "CH3NO2" subset +p. 8275, Table 3 +T: 800 K +calculations done at the MP2(frozen core)/6-311++G(2d,p) level of theory +""", +) + +entry( + index = 133, + label = "CH3O + NO2 <=> CH2O + HNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(6700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Yamaguchi1999]""", + longDesc = +u""" +Part of the "CH3NO2" subset +p. 8275, Table 3 +T: 800 K +calculations done at the MP2(frozen core)/6-311++G(2d,p) level of theory +""", +) + +entry( + index = 134, + label = "CH3O + NO <=> CH2O + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.3e+11, 'cm^3/(mol*s)'), n=0, Ea=(5600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Yamaguchi1999]""", + longDesc = +u""" +Part of the "CH3NO2" subset +p. 8275, Table 3 +T: 800 K +calculations done at the MP2(frozen core)/6-311++G(2d,p) level of theory +""", +) + +entry( + index = 135, + label = "CH4 + NO <=> CH3 + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(7.0e+14, 'cm^3/(mol*s)'), n=0, Ea=(65600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Yamaguchi1999]""", + longDesc = +u""" +Part of the "CH3NO2" subset +p. 8275, Table 3 +T: 800 K +calculations done at the MP2(frozen core)/6-311++G(2d,p) level of theory +""", +) + +entry( + index = 136, + label = "CH4 + NO <=> CH3 + HON", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+15, 'cm^3/(mol*s)'), n=0, Ea=(76300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Yamaguchi1999]""", + longDesc = +u""" +Part of the "CH3NO2" subset +p. 8275, Table 3 +T: 800 K +calculations done at the MP2(frozen core)/6-311++G(2d,p) level of theory +""", +) + +entry( + index = 137, + label = "NH3 + NO <=> NH2 + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.04e+07, 'cm^3/(mol*s)'), n=1.73, Ea=(56544, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), + shortDesc = u"""[Lin1996a]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +k1 on p. 7519 +T range: 300-5000 K +calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 138, + label = "NH2 + NO <=> NNH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.43e+07, 'cm^3/(mol*s)'), n=1.40, Ea=(-1777, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Lin1999a]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +k1a +T range: 300-2500 K +""", +) + +entry( + index = 139, + label = "NH2 + NO <=> N2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.20e+17, 'cm^3/(mol*s)'), n=-1.61, Ea=(298, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Lin1999a]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +k1b +T range: 300-2500 K +""", +) + +entry( + index = 140, + label = "NH2 + NO <=> N2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)','*|/',2), n=0, Ea=(15700, 'cal/mol'), T0=(1, 'K'), Tmin=(1680, 'K'), Tmax=(2850, 'K')), + shortDesc = u"""[Hanson1981]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +k2 +Uncertainty: +100%, -70% +T range: 1680-2850 K +Shocktube measurement +""", +) + +entry( + index = 141, + label = "NH + NO <=> N2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+14, 'cm^3/(mol*s)','*|/',3), n=-0.351, Ea=(-244, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Miller2011]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level +Also available from [Hanson1981], k3, Shock Tube, Uncertainty: +200%, -70%, T range: 1680-2850 K: + kinetics = Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(29400, 'cal/mol'), T0=(1, 'K'), Tmin=(1680, 'K'), Tmax=(2850, 'K')), +""", +) + +entry( + index = 142, + label = "NH + NO <=> N2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.7e+12, 'cm^3/(mol*s)'), n=-0.0721, Ea=(-512, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Miller2011]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level +Also availabvle from [Bozzelli1994]: + kinetics = Arrhenius(A=(6.1e+13, 'cm^3/(mol*s)'), n=-0.50, Ea=(120, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(4000, 'K')), +T range: 300-4000 K, k2a, QRRK +""", +) + +entry( + index = 143, + label = "NH2 + O2 <=> H2NO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.6e+11, 'cm^3/(mol*s)'), n=0.4872, Ea=(29050, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Miller2011]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level +""", +) + +entry( + index = 144, + label = "NH2 + O2 <=> HNO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e-02, 'cm^3/(mol*s)'), n=3.764, Ea=(18185, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Miller2011]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level +""", +) + +entry( + index = 145, + label = "NH2OH <=> NH2 + OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8.43e+43, 's^-1'), n=-1.31, Ea=(64087, 'cal/mol'), T0=(1, 'K'), Tmin=(450, 'K'), Tmax=(2500, 'K')), + arrheniusLow = Arrhenius(A=(5.45e+37, 'cm^3/(mol*s)'), n=-5.96, Ea=(66790, 'cal/mol'), T0=(1, 'K'), Tmin=(450, 'K'), Tmax=(2500, 'K')), + alpha=0.35, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 450-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +Train! +""", +) + +entry( + index = 146, + label = "NH2 + OH <=> NH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.84e+06, 'cm^3/(mol*s)'), n=1.97, Ea=(-2246, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 300-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +Train! +""", +) + +entry( + index = 147, + label = "NH2 + OH <=> NH3 + O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.72e+00, 'cm^3/(mol*s)','+|-',9.30e-01), n=3.50, Ea=(-203, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 300-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +Also available from [Klemm1990]: + kinetics = Arrhenius(A=(9.39e+06, 'cm^3/(mol*s)'), n=1.94, Ea=(6461, 'cal/mol'), T0=(1, 'K')), +T range: 448-1790 K, Experimental, Uncertainty: 25% +Train! +""", +) + +entry( + index = 148, + label = "NH2OH + OH <=> HNOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.54e+04, 'cm^3/(mol*s)'), n=2.61, Ea=(-3537, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 300-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +Train! +""", +) + +entry( + index = 149, + label = "NH2OH + OH <=> H2NO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.53e+05, 'cm^3/(mol*s)'), n=2.28, Ea=(-1296, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 300-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +Train! +""", +) + +entry( + index = 150, + label = "NH2OH + NH2 <=> HNOH + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.08e-01, 'cm^3/(mol*s)'), n=4.00, Ea=(-97, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 300-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +Train! +""", +) + +entry( + index = 151, + label = "NH2OH + NH2 <=> H2NO + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(9.45e+00, 'cm^3/(mol*s)'), n=3.42, Ea=(-1013, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 300-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +Train! +""", +) + +entry( + index = 152, + label = "NH2OH + NH <=> HNOH + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.91e-03, 'cm^3/(mol*s)'), n=4.40, Ea=(1564, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 400-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +Train! +""", +) + +entry( + index = 153, + label = "NH2OH + NH <=> H2NO + NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.46e-03, 'cm^3/(mol*s)'), n=4.60, Ea=(2424, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 400-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +Train! +""", +) + +entry( + index = 154, + label = "NH + OH <=> H2O + N", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.59e+07, 'cm^6/(mol^2*s)'), n=1.737, Ea=(-576, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 200-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +Train! +""", +) + +entry( + index = 155, + label = "NH + OH <=> HNO + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(3.25e+14, 'cm^6/(mol^2*s)'), n=-0.376, Ea=(-46, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 200-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +""", +) + +entry( + index = 156, + label = "NH + NH <=> N2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.26e+13, 'cm^3/(mol*s)'), n=-0.036, Ea=(-161, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 200-2500 K, high pressure limit +calculated at the (CCSD(T) and CAS+1+2+QC level +Train! +""", +) + +entry( + index = 157, + label = "NH + NH <=> NH2 + N", + degeneracy = 1, + kinetics = Arrhenius(A=(5.66e-01, 'cm^3/(mol*s)'), n=3.88, Ea=(342, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 300-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +Train! +""", +) + +entry( + index = 158, + label = "NH2 + NH <=> N2H2 + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.26e+14, 'cm^6/(mol^2*s)'), n=-0.272, Ea=(-78, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 200-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +Also available from [Hanson1990a]: + kinetics = Arrhenius(A=(1.50e+15, 'cm^3/(mol*s)'), n=-0.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), +R11 in Table 1, p. 521, T range: 2200-2800 K, Shock Tube +""", +) + +entry( + index = 159, + label = "NH2 + NH <=> NH3 + N", + degeneracy = 1, + kinetics = Arrhenius(A=(9.58e+03, 'cm^3/(mol*s)'), n=2.46, Ea=(107, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 200-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +Train! +""", +) + +entry( + index = 160, + label = "NH2 + NH2 <=> N2H2 + H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.74e+08, 'cm^6/(mol^2*s)'), n=1.02, Ea=(11784, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 500-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +""", +) + +entry( + index = 161, + label = "NH2 + NH2 <=> H2NN + H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(7.17e+04, 'cm^6/(mol^2*s)'), n=1.88, Ea=(8803, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 500-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +""", +) + +entry( + index = 162, + label = "NH2 + NH2 <=> NH3 + NH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.64e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(552, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Klippenstein2009]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +T range: 300-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +Also available from [Hanson1990a]: + kinetics = Arrhenius(A=(5.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), +R12 in Table 1, p. 521, T range: 2200-2800 K, Shock Tube +Also available from [Klippenstein2009] in reverse direction: + kinetics = Arrhenius(A=(5.14e+01, 'cm^3/(mol*s)'), n=3.41, Ea=(14606, 'cal/mol'), T0=(1, 'K')), +Train both!!! +""", +) + +entry( + index = 163, + label = "NH2 + H2 <=> NH3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.23e+05, 'cm^3/(mol*s)'), n=2.23, Ea=(7168, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), + shortDesc = u"""[Lin1999b]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +k1_theo on p. 229 +T range: 300-5000 K +calculations done at the G2M//B3LYP/6-311G(d,p) level of theory +Also available (shock tube) from [Klemm1985] +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 164, + label = "NH2 + CH4 <=> NH3 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.36e+04, 'cm^3/(mol*s)'), n=2.87, Ea=(10691, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), + shortDesc = u"""[Lin1999b]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +k2 on p. 232 +T range: 300-5000 K +calculations done at the G2M//B3LYP/6-311G(d,p) level of theory +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 165, + label = "NH2 + H2O <=> NH3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.62e+13, 'cm^3/(mol*s)'), n=0, Ea=(16846, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), + shortDesc = u"""[Lin1999b]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +k4 on p. 233 +T range: 300-5000 K +calculations done at the G2M//B3LYP/6-311G(d,p) level of theory +A lower and upper rate limits were given. Here an average rate was taken. +Fitted to a 2 parameter Arrhenius with a coefficient of determination of 0.9943 +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 166, + label = "NH3 + NO2 <=> NH2 + HNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.91e+00, 'cm^3/(mol*s)'), n=3.41, Ea=(29880, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), + shortDesc = u"""[Lin1996a]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +k2a on p. 7524 +T range: 300-5000 K +calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory +""", +) + +entry( + index = 167, + label = "NH3 + NO2 <=> NH2 + HONO", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.36e+01, 'cm^3/(mol*s)'), n=3.41, Ea=(22290, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), + Arrhenius(A=(1.88e+01, 'cm^3/(mol*s)'), n=3.52, Ea=(32598, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), + ], + ), + shortDesc = u"""[Lin1996a]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +k2b, k2c on p. 7523-7524 +T range: 300-5000 K +calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory +NH3+NO2 can give (2a) NH2 + HNO2 (see above), (2b) NH2 + cis-HONO, (2c) NH2 + trans-HONO. +k2c has tunneling correction +conformer-dup: cis/trans-HONO +""", +) + +entry( + index = 168, + label = "NH3 + NO3 <=> HNO3 + NH2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'), + arrhenius = [ + Arrhenius(A=(2.57e+00, 'cm^3/(mol*s)'), n=3.61, Ea=(964, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.67e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(1598, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.61e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(1691, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.06e+00, 'cm^3/(mol*s)'), n=3.57, Ea=(1689, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.85e+00, 'cm^3/(mol*s)'), n=3.58, Ea=(1679, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.63e+00, 'cm^3/(mol*s)'), n=3.59, Ea=(1669, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2010c]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +k-1 p. 76 +T range 200-3000 K +calculations done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +k-1 was addopted here due to the strange T dependence of k+1 +""", +) + +entry( + index = 169, + label = "HNO3 + NH2 <=> H2NO + HONO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'), + arrhenius = [ + Arrhenius(A=(8.91e+04, 'cm^3/(mol*s)'), n=2.00, Ea=(24641, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.36e+07, 'cm^3/(mol*s)'), n=1.40, Ea=(26390, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.09e+08, 'cm^3/(mol*s)'), n=0.99, Ea=(28353, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.73e+08, 'cm^3/(mol*s)'), n=1.17, Ea=(29562, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(7.17e+04, 'cm^3/(mol*s)'), n=2.19, Ea=(29870, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.46e-02, 'cm^3/(mol*s)'), n=4.04, Ea=(28946, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2010c]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +k3 p. 76 +T range 200-3000 K +calculations done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +""", +) + +entry( + index = 170, + label = "NH2 + NO2 <=> N2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.60e+18, 'cm^3/(mol*s)'), n=-2.191, Ea=(455, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Marshall2013]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +k1a 3 on p. 9019 +T range: 300-2000 K +calculations done at the RQCISD(T)/CBS(QZ,5Z)//B3LYP/6-311++G(d,p) level of theory ++UCCSD(T)/cc-pVTZ rovibrational analysis with UCCSD-(T)/CBS(aug-cc-pVQZ′,aug-cc-pV5Z′) energies, +CCSDT(Q)/cc-pVDZ higher order corrections, CCSD(T,full)/CBS-(TZ,QZ) core−valence corrections, +CI/aug-cc-pcVTZ relativistic corrections, HF/cc-pVTZ diagonal Born−Oppenheimer corrections, +and B3LYP/6-311++G(d,p) anharmonic ZPE corrections +""", +) + +entry( + index = 171, + label = "NH2 + NO2 <=> H2NO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(9.09e+11, 'cm^3/(mol*s)'), n=0.0321, Ea=(-1512, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Marshall2013]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +k1b 3 on p. 9019 +T range: 300-2000 K +calculations done at the RQCISD(T)/CBS(QZ,5Z)//B3LYP/6-311++G(d,p) level of theory ++UCCSD(T)/cc-pVTZ rovibrational analysis with UCCSD-(T)/CBS(aug-cc-pVQZ′,aug-cc-pV5Z′) energies, +CCSDT(Q)/cc-pVDZ higher order corrections, CCSD(T,full)/CBS-(TZ,QZ) core−valence corrections, +CI/aug-cc-pcVTZ relativistic corrections, HF/cc-pVTZ diagonal Born−Oppenheimer corrections, +and B3LYP/6-311++G(d,p) anharmonic ZPE corrections +""", +) + +entry( + index = 172, + label = "NH2 + NO2 <=> HNNO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.35e+14, 'cm^3/(mol*s)'), n=-0.926, Ea=(5477, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + Arrhenius(A=(2.38e+12, 'cm^3/(mol*s)'), n=-0.107, Ea=(11238, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + ], + ), + shortDesc = u"""[Marshall2013]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +k1c + k1d 3 on p. 9019 +T range: 300-2000 K +calculations done at the RQCISD(T)/CBS(QZ,5Z)//B3LYP/6-311++G(d,p) level of theory ++UCCSD(T)/cc-pVTZ rovibrational analysis with UCCSD-(T)/CBS(aug-cc-pVQZ′,aug-cc-pV5Z′) energies, +CCSDT(Q)/cc-pVDZ higher order corrections, CCSD(T,full)/CBS-(TZ,QZ) core−valence corrections, +CI/aug-cc-pcVTZ relativistic corrections, HF/cc-pVTZ diagonal Born−Oppenheimer corrections, +and B3LYP/6-311++G(d,p) anharmonic ZPE corrections +conformer-dup: cis/trans-HNNO +""", +) + +entry( + index = 173, + label = "NO2 <=> NO + O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.98e+14, 's^-1'), n=0, Ea=(71700, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')), + arrheniusLow = Arrhenius(A=(3.98e+15, 'cm^3/(mol*s)'), n=0, Ea=(60000, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')), + alpha=1, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), + shortDesc = u"""[Hanson1997]""", + longDesc = +u""" +Part of the "NO2 decomposition" subset +T range: 1350-2100 K +Shock tube measurement +Added as a training reaction to Birad_R_Recombination +""", +) + +entry( + index = 174, + label = "NO2 + NO2 <=> NO + NO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.51e+12, 'cm^3/(mol*s)'), n=0, Ea=(27600, 'cal/mol'), T0=(1, 'K'), Tmin=(625, 'K'), Tmax=(2100, 'K')), + shortDesc = u"""[Lin1998b]""", + longDesc = +u""" +Part of the "NO2 decomposition" subset +T range: 625-2100 K +Shock tube measurement by [Hanson1997], and rate improvement by [Lin1998b] +""", +) + +entry( + index = 175, + label = "NO2 + NO2 <=> NO3 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(25800, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')), + shortDesc = u"""[Hanson1997]""", + longDesc = +u""" +Part of the "NO2 decomposition" subset +T range: 1350-2100 K +Shock tube measurement +""", +) + +entry( + index = 176, + label = "HONO + NO2 <=> HNO3 + NO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.03e+02, 'cm^3/(mol*s)'), n=3.33, Ea=(32644, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.00e+02, 'cm^3/(mol*s)'), n=3.28, Ea=(30692, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2000b]""", + longDesc = +u""" +Part of the "NO2 decomposition" subset +T range: 300-3000 K +calculations done at the B3LYP/6-311G-(d,p)//B3LYP/6-311G(d,p) level of theory +conformer-dup: rate are for both cis-HONO and trans-HONO reactants +Also available from [Lin1998b] (altough cited as "unpublished work"): + kinetics = Arrhenius(A=(2.00e+11, 'cm^3/(mol*s)'), n=0, Ea=(32700, 'cal/mol'), T0=(1, 'K')), +""", +) + +entry( + index = 177, + label = "HNO + NO2 <=> HONO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.42e+04, 'cm^3/(mol*s)'), n=2.64, Ea=(4042, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), + shortDesc = u"""[Lin1998f]""", + longDesc = +u""" +Part of the "NO2 decomposition" subset +T range: 300-5000 K +calculations done at the B3LYP/6-311G-(d,p)//B3LYP/6-311G(d,p) level of theory +This route produces the cis-HONO, two other routs that produce the trans-HONO product exist, yet their rates are much smaller +""", +) + +entry( + index = 178, + label = "N2O + H <=> N2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.4e+07, 'cm^3/(mol*s)'), n=1.835, Ea=(13492, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Miller2011]""", + longDesc = +u""" +Part of the "NO2 decomposition" subset +calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level +Also available from [Herron1991]: + kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(15100, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2500, 'K')), +T range: 700-2500 K, Review and reccomendation, p. 660, 14,4 +""", +) + +entry( + index = 179, + label = "N2O + CO <=> N2 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(20330, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Herron1991]""", + longDesc = +u""" +Part of the "NO2 decomposition" subset +T range: 700-2500 K +Review and reccomendation, p. 662, 14,8 +""", +) + +entry( + index = 180, + label = "NO2 + HCO <=> CO + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.24e+23, 'cm^3/(mol*s)'), n=-3.29, Ea=(2355, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Lin1990]""", + longDesc = +u""" +Part of the "NO2 decomposition" subset +T range: 300-2000 K +k2, p. 471 +""", +) + +entry( + index = 181, + label = "HONO + H <=> H2 + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=1.55, Ea=(6614, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')), + shortDesc = u"""[Lin1997a]""", + longDesc = +u""" +Part of the "NO2 decomposition" subset +T range: 300-3500 K +G2 and BAC-MP4 +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 182, + label = "NO <=> N + O", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(9.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(148000, 'cal/mol'), T0 = (1, 'K'), Tmin=(2400, 'K'), Tmax=(6200, 'K')), + efficiencies={'N#N': 1.5, 'O=C=O': 2.5}), + shortDesc = u"""[Herron1991]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 2400-6200 K +Shock tube measurement by Thielen and Roth 1984, as reported by [Herron1991] +This reaction is not expected to be important except at the highest temperatures +""", +) + +entry( + index = 183, + label = "NO2 + HCO <=> H + CO2 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.39e+15, 'cm^3/(mol*s)'), n=-0.75, Ea=(1930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Lin1990]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 300-2000 K +k2, p. 471 +""", +) + +entry( + index = 184, + label = "HNO + H <=> NO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.46e+11, 'cm^3/(mol*s)'), n=0.720, Ea=(655, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Page1992]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 200-3000 K +calculations done at the CASSCF//(CASSCF and CISD) levels of theory +Also available (in reverse direction) from Tando and Asaba 1976, as reported by [Herron1991] in T range: 2020-3250 K: + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(56500, 'cal/mol'), T0=(1, 'K')), +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 185, + label = "HONO + H <=> OH + HNO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.64e+10, 'cm^3/(mol*s)'), n=0.86, Ea=(4970, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')), + shortDesc = u"""[Lin1997a]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 300-3500 K +G2 and BAC-MP4 +""", +) + +entry( + index = 186, + label = "HONO + H <=> H2O + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.13e+06, 'cm^3/(mol*s)'), n=1.89, Ea=(3847, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')), + shortDesc = u"""[Lin1997a]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 300-3500 K +G2 and BAC-MP4 +""", +) + +entry( + index = 187, + label = "HONO + HONO <=> H2O + NO2 + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.49e-01, 'cm^3/(mol*s)'), n=3.64, Ea=(12140, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), + shortDesc = u"""[Lin1998c]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 300-5000 K +G2M +""", +) + +entry( + index = 188, + label = "HNO3 + H <=> H2 + NO3", + degeneracy = 1, + kinetics = Arrhenius(A=(5.56e+08, 'cm^3/(mol*s)'), n=1.53, Ea=(16400, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin1997b]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 300-3000 K +CTST +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 189, + label = "HNO3 + H <=> OH + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.82e+05, 'cm^3/(mol*s)'), n=2.30, Ea=(6977, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin1997b]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 300-3000 K +The product is the cis-HONO conformer +RRKM +""", +) + +entry( + index = 190, + label = "HNO3 + H <=> H2O + NO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.08e+01, 'cm^3/(mol*s)'), n=3.29, Ea=(6286, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin1997b]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 300-3000 K +RRKM +""", +) + +entry( + index = 191, + label = "HNNO2 <=> N2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Lin1998d]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 500-2000 K +calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory +k1b_inf, p. 8892 +k_inf was taken. the study also reports k_200atm and k_1atm. +""", +) + +entry( + index = 192, + label = "NH + NO2 <=> HNNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.42e+16, 'cm^3/(mol*s)'), n=-0.75, Ea=(1226, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin1998d]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 500-3000 K +calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory +k3a, p. 8893 +No stabilization at low pressures, only K3a_inf is given (k3a_low = 0) +reverse rate also available from the same study (k1a) +Added as a training reaction to Birad_R_Recombination +""", +) + +entry( + index = 193, + label = "NH + NO2 <=> N2O + OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.08e+13, 'cm^6/(mol^2*s)'), n=-0.49, Ea=(715, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K'))), + shortDesc = u"""[Lin1998d]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 500-3000 K +calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory +k3b, p. 8893 +No production of N2O at the high pressure limit (k3b_inf = 0) +""", +) + +entry( + index = 194, + label = "NH + NO2 <=> HNO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.25e+06, 'cm^3/(mol*s)'), n=1.96, Ea=(2345, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin1998d]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 300-3000 K +calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory +k4, p. 8894 +""", +) + +entry( + index = 195, + label = "HCO + HNO <=> CH2O + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.83e-01, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2004]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 200-3000 K +calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory +k1, p. 211 +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 196, + label = "HCO + HNO <=> H2NO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.90e+01, 'cm^3/(mol*s)'), n=3.27, Ea=(1755, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2004]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 200-3000 K +calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory +k2, p. 211 +""", +) + +entry( + index = 197, + label = "HCO + HNO <=> HNOH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.31e+13, 'cm^3/(mol*s)'), n=-0.205, Ea=(3647, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2004]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 1000-3000 K +calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory +k4(HNOH+CO), p. 213 +The Low T (200-400 K) rate is: + kinetics = Arrhenius(A=(1.04e-07, 'cm^3/(mol*s)'), n=6.23, Ea=(-3291, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(400, 'K')), + +The Low T (400-1000 K) rate is: + kinetics = Arrhenius(A=(2.16e+08, 'cm^3/(mol*s)'), n=1.19, Ea=(914, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(1000, 'K')), +""", +) + +entry( + index = 198, + label = "HCO + NO <=> HNO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.04e+08, 'cm^3/(mol*s)'), n=1.47, Ea=(-1765, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2005c]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 500-3000 K +calculations done at the G2M(CC5)//B3LYP/6-311G(d, p) level of theory +k(HNO+CO), p. 234308-10 +The Low T (200-500 K) rate is: + kinetics = Arrhenius(A=(1.85e+12, 'cm^3/(mol*s)'), n=0.10, Ea=(-481, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(500, 'K')), +""", +) + +entry( + index = 199, + label = "NH3 + HNO3 <=> H2NNO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(8.1e-01, 'cm^3/(mol*s)'), n=3.47, Ea=(43060, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin1998e]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 300-3000 K +calculations done at the G2M//PMP4/6-311G(d, p) level of theory +""", +) + +entry( + index = 200, + label = "NH3 + HNO3 <=> H2NONO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.32e+01, 'cm^3/(mol*s)'), n=3.50, Ea=(44930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin1998e]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 300-3000 K +calculations done at the G2M//PMP4/6-311G(d, p) level of theory +""", +) + +entry( + index = 201, + label = "CH2O + NO2 <=> HCO + HONO", + degeneracy = 3, + kinetics = Arrhenius(A=(1.42e-07, 'cm^3/(mol*s)'), n=5.64, Ea=(9221, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2003c]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 200-3000 K +k1, p. 189 +calculations done at the G2M//B3LYP/6−311+G(d,p) and G2M//MPW1PW91/6−311+G(3df,2p) levels of theory +* There are two other pathways for the formation of these products, this is the fastest one. k_tot was also given in the paper. +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 202, + label = "CH2O + NO2 <=> HCO + HNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.07e-01, 'cm^3/(mol*s)'), n=4.22, Ea=(19852, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Lin2003c]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 200-3000 K +k2, p. 189 +calculations done at the G2M//B3LYP/6−311+G(d,p) and G2M//MPW1PW91/6−311+G(3df,2p) levels of theory +""", +) + +entry( + index = 203, + label = "HONO + O3 <=> HNO3 + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.53e-01, 'cm^3/(mol*s)'), n=3.22, Ea=(21539, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(7.07e-01, 'cm^3/(mol*s)'), n=3.41, Ea=(13127, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2000b]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 300-3000 K +calculations done at the B3LYP/6-311G-(d,p)//B3LYP/6-311G(d,p) level of theory +conformer-dup: rate are for both cis-HONO and trans-HONO reactants +""", +) + +entry( + index = 204, + label = "O3 <=> O2 + O", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.25e+19, 'cm^3/(mol*s)'), n=-1.25, Ea=(24367, 'cal/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K'))), + shortDesc = u"""[Hindelang1993]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 300-3000 K +Shock Tube +""", +) + +entry( + index = 205, + label = "HONO + NH3 <=> NH2NO + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.64e-04, 'cm^3/(mol*s)'), n=4.24, Ea=(29013, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.08e-03, 'cm^3/(mol*s)'), n=4.26, Ea=(30206, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc = u"""[Lin2000c]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 300-3000 K +calculations done at the QCISD(T)/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory +conformer-dup: rate are for both cis-HONO and trans-HONO reactants +""", +) + +entry( + index = 206, + label = "HNO3 + OH <=> H2O + NO3", + degeneracy = 1, + kinetics = Arrhenius(A=(8.73e+00, 'cm^3/(mol*s)'), n=3.50, Ea=(-1667, 'cal/mol'), T0=(1, 'K'), Tmin=(750, 'K'), Tmax=(1500, 'K')), + shortDesc = u"""[Lin2001]""", + longDesc = +u""" +Part of the "NOx" subset +kNO3 on p. 4530 +T range: 750-1500 K +calculations done at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 207, + label = "OH + NO2 <=> HNO3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.85e+15, 'cm^3/(mol*s)'), n=-0.82, Ea=(-42, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + arrheniusLow = Arrhenius(A=(1.20e+42, 'cm^6/(mol^2*s)'), n=-8.8, Ea=(3118, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + alpha=1, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), + shortDesc = u"""[Lin2003b]""", + longDesc = +u""" +Part of the "NOx" subset +k_inf_a on p. 44 +T range: 200-2000 K +Also available from [Lin1998a] at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory, T range: 300-2000 K (k_inf_a on p. 44): + kinetics = Arrhenius(A=(1.45e+13, 'cm^3/(mol*s)'), n=0, Ea=(-477, 'cal/mol'), T0=(1, 'K')), +""", +) + +entry( + index = 208, + label = "OH + NO2 <=> HOONO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.32e-06, 'cm^3/(mol*s)'), n=-0.24, Ea=(-200, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + arrheniusLow = Arrhenius(A=(1.14e+50, 'cm^6/(mol^2*s)'), n=-12.3, Ea=(5137, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + alpha=1, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), + shortDesc = u"""[Lin2003b]""", + longDesc = +u""" +Part of the "NOx" subset +k_inf_a on p. 44 +T range: 200-2000 K +""", +) + +entry( + index = 209, + label = "NO2 + OH <=> NO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.00e+06, 'cm^3/(mol*s)'), n=2.00, Ea=(3000, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Lin1998a]""", + longDesc = +u""" +Part of the "NOx" subset +Table 3 on p. 46 +T range: 300-2000 K +calculations done at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory +The 3-parameter Arrhenius parametes were fitted from the data in the table using Excel. +Probably not the best fit... but deviated only by ~5% above 1000 K (larger deviation at T < 1000 K) + +Also available from [Troe1975]: + kinetics = Arrhenius(A=(4.5e+12, 'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(1700, 'K')), +""", +) + +entry( + index = 210, + label = "NO2 + CO <=> NO + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(8.91e+13, 'cm^3/(mol*s)'), n=0, Ea=(67200, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Palmer1977]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 500-2000 K +Shock tube measurement +""", +) + +entry( + index = 211, + label = "NH + O2 <=> HNO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.61e+05, 'cm^3/(mol*s)'), n=2.0, Ea=(6500, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')), + shortDesc = u"""[Miller1992]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 300-3300 K +k3 +BAC-MP4 +""", +) + +entry( + index = 212, + label = "NH + O2 <=> NO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.28e+06, 'cm^3/(mol*s)'), n=1.5, Ea=(100, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')), + shortDesc = u"""[Miller1992]""", + longDesc = +u""" +Part of the "NOx" subset +T range: 300-3300 K +k4 +BAC-MP4 +""", +) + +entry( + index = 213, + label = "N2O5 + H2O <=> HNO3 + HNO3", + degeneracy = 1, + kinetics = Arrhenius(A=(5.73e+07, 'cm^3/(mol*s)'), n=3.354, Ea=(15700, 'cal/mol'), T0=(298, 'K'), Tmin=(180, 'K'), Tmax=(1800, 'K')), + shortDesc = u"""[Marshall2014]""", + longDesc = +u""" +Part of the "NOx" subset +p. 11413 +T range: 180-1800 K +calculations done at the CCSD(T)-F12a/cc-pVTZ-F12//M06-2X/MG3S level of theory +""", +) + +entry( + index = 214, + label = "CN + OH <=> NCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1250, 'K'), Tmax=(1863, 'K')), + shortDesc = u"""[Hanson1996]""", + longDesc = +u""" +Part of the "HCN" subset +T range: 1250-1863 K +k1 Table 1, p. 249 +Shock Tube +""", +) + +entry( + index = 215, + label = "HCN + O <=> NH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+08, 'cm^3/(mol*s)'), n=1.21, Ea=(7650, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Herron1991]""", + longDesc = +u""" +Part of the "HCN" subset +T range: 500-2500 K +Review and reccomendation, p. 653, 13,3(b) +""", +) + +entry( + index = 216, + label = "HCN + H <=> H2 + CN", + degeneracy = 1, + kinetics = Arrhenius(A=(3.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(24600, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), + shortDesc = u"""[Herron1991]""", + longDesc = +u""" +Part of the "HCN" subset +T range: 300-1000 K +Reviewed by Bailch et al. 1981, as reported by [Herron1991] p. 654 +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 217, + label = "HCN + OH <=> H2O + CN", + degeneracy = 1, + kinetics = Arrhenius(A=(2.2e+07, 'cm^3/(mol*s)'), n=1.5, Ea=(7724, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(2840, 'K')), + shortDesc = u"""[Herron1991]""", + longDesc = +u""" +Part of the "HCN" subset +T range: 298-2840 K +Review and reccomendation, p. 656, 13,5(a) +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 218, + label = "HCN + OH <=> H + NCOH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+04, 'cm^3/(mol*s)'), n=2.45, Ea=(12120, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(2840, 'K')), + shortDesc = u"""[Herron1991]""", + longDesc = +u""" +Part of the "HCN" subset +T range: 298-2840 K +Review and reccomendation, p. 656, 13,5(b) +""", +) + +entry( + index = 219, + label = "HCN + OH <=> NH2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(7.83e-04, 'cm^3/(mol*s)'), n=4.00, Ea=(4000, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Hanson1996]""", + longDesc = +u""" +Part of the "HCN" subset +T range: 500-2500 K +BAC-MP4 +J.A. Miller, C.F. Melius, Symposium (International) on Combustion, 1988, 21(1), 919-927, doi: 10.1016/S0082-0784(88)80324-2 +as reported by [Hanson1996] (4d in Table 1, p. 249) +""", +) + +entry( + index = 220, + label = "HCN + OH <=> H + HNCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e-06, 'cm^3/(mol*s)'), n=4.71, Ea=(-493, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(2840, 'K')), + shortDesc = u"""[Herron1991]""", + longDesc = +u""" +Part of the "HCN" subset +T range: 298-2840 K +Review and reccomendation, p. 656, 13,5(c) +""", +) + +entry( + index = 221, + label = "S + S <=> S2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(3.98e+14, 'cm^6/(mol^2*s)'), n=0, Ea=(-22455, 'cal/mol'), T0 = (1, 'K'), Tmin=(4500, 'K'), Tmax=(6000, 'K'))), + shortDesc = u"""[Mukarami1979]""", + longDesc = +u""" +Part of the "SOx" mechanism +Shock tube experimental study, done in Ar. +T range: 4500-6000 K +As reported by [Lin2003a] as k26 +""", +) + +entry( + index = 222, + label = "SO2 <=> SO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.84e+16, 'cm^3/(mol*s)'), n=0, Ea=(109674, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Lin2003a]""", + longDesc = +u""" +Part of the "SOx" mechanism +k1a p. 11028 +calculations done at the G2M(RCC2)//B3LYP/6-311+(3df) level of theory +also validated experimentally in the same study +""", +) + +entry( + index = 223, + label = "SO + O <=> S + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.36e+07, 'cm^3/(mol*s)'), n=1.51, Ea=(5042, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Lin2003a]""", + longDesc = +u""" +Part of the "SOx" mechanism +k10b p. 11028 +calculations done at the G2M(RCC2)//B3LYP/6-311+(3df) level of theory +also validated experimentally in the same study +""", +) + +entry( + index = 224, + label = "SO <=> S + O", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(3.98e+14, 'cm^3/(mol*s)'), n=0, Ea=(107000, 'cal/mol'), T0 = (1, 'K'), Tmin=(3000, 'K'), Tmax=(5000, 'K'))), + shortDesc = u"""[Troe1984]""", + longDesc = +u""" +Part of the "SOx" mechanism +Shock tube experimental study, done in Ar. +T range: 3000-5000 K +""", +) + +entry( + index = 225, + label = "SO2 + O <=> SO3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(1689, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.4e+27, 'cm^6/(mol^2*s)'), n=-3.6, Ea=(5186, 'cal/mol'), T0=(1, 'K')), + alpha = 0.442, T3=(316, 'K'), T1=(7442, 'K'), efficiencies={'O=S=O': 10, 'O': 10, 'O=C=O': 2.5, 'N#N': 0}), + shortDesc = u"""[Marshall2005],[Marshall2006]""", + longDesc = +u""" +Part of the "SOx" mechanism +Calculated for Ar as the main bath gas +SO2 and H2O efficiencies taken from P. Glarborg, P. Marshall, Int. J. Chem. Kin. 2013, 45(7), 429-439, doi: 10.1002/kin.20778 +CO2 collider efficiency taken from J. Gimenez-Lopez, M. Martinez, A. Millera, R. Bilbao, M.U. Alzueta, Comb. Flame 2011, 158(1), 48-56, doi: 10.1016/j.combustflame.2010.07.017 +Experimental data also available from [Rabinowitz2010]: + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.9e+35, 'cm^3/(mol*s)'), n=-6.0, Ea=(9500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.1e+24, 'cm^3/(mol*s)'), n=-3.0, Ea=(3935, 'cal/mol'), T0=(1, 'K')), + ],), +""", +) + +entry( + index = 226, + label = "SO2 + O + N2 <=> SO3 + N2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.7e+11, 'cm^6/(mol^2*s)'), n=0, Ea=(1689, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.9e+27, 'cm^9/(mol^3*s)'), n=-3.58, Ea=(5206, 'cal/mol'), T0=(1, 'K')), + alpha=0.43, T3=(371, 'K'), T1=(7442, 'K'), efficiencies={}), + shortDesc = u"""[Marshall2005],[Marshall2006]""", + longDesc = +u""" +Part of the "SOx" mechanism +Complementary to the reaction above for N2 as the main bath gas +""", +) + +entry( + index = 227, + label = "SO2 + H <=> HOSO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.37e+08, 'cm^3/(mol*s)'), n=1.63, Ea=(7339, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1700, 'K')), + arrheniusLow = Arrhenius(A=(1.85e+37, 'cm^6/(mol^2*s)'), n=-6.14, Ea=(11075, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1700, 'K')), + alpha=0.283, T3=(272, 'K'), T1=(3995, 'K'), efficiencies={'O=S=O': 10, 'O': 10, 'O=C=O': 2.5}), + shortDesc = u"""[Pilling2006]""", + longDesc = +u""" +Part of the "SOx" mechanism +T range: 300-1700 K +As reported by Gimenez-Lopez, M. Martinez, A. Millera, R. Bilbao, M.U. Alzueta, Comb. Flame 2011, 158(1), 48-56, doi: 10.1016/j.combustflame.2010.07.017 +Added as a training reaction to R_Addition_MultipleBond +""", +) + +entry( + index = 228, + label = "SO2 + H <=> HSO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(5.31e+08, 'cm^3/(mol*s)'), n=1.59, Ea=(2472, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(1000, 'K')), + arrheniusLow = Arrhenius(A=(1.41e+31, 'cm^6/(mol^2*s)'), n=-5.19, Ea=(4513, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(1000, 'K')), + alpha=0.39, T3=(167, 'K'), T1=(2191, 'K'), efficiencies={'O=S=O': 10, 'O': 10, 'O=C=O': 2.5}), + shortDesc = u"""[Pilling2006]""", + longDesc = +u""" +Part of the "SOx" mechanism +T range: 200-1000 K +As reported by Gimenez-Lopez, M. Martinez, A. Millera, R. Bilbao, M.U. Alzueta, Comb. Flame 2011, 158(1), 48-56, doi: 10.1016/j.combustflame.2010.07.017 +""", +) + +entry( + index = 229, + label = "SO2 + H <=> SO + OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(9.19e+25, 'cm^3/(mol*s)'), n=2.77, Ea=(20850, 'cal/mol'), T0=(1, 'K'), Tmin=(900, 'K'), Tmax=(1800, 'K')), + arrheniusLow = Arrhenius(A=(1.35e+22, 'cm^6/(mol^2*s)'), n=-2.30, Ea=(30965, 'cal/mol'), T0=(1, 'K'), Tmin=(900, 'K'), Tmax=(1800, 'K')), + alpha=0.283, T3=(272, 'K'), T1=(3995, 'K'), efficiencies={'O=S=O': 10, 'O': 10, 'O=C=O': 2.5}), + shortDesc = u"""[Pilling2006]""", + longDesc = +u""" +Part of the "SOx" mechanism +T range: 900-1800 K +As reported by Gimenez-Lopez, M. Martinez, A. Millera, R. Bilbao, M.U. Alzueta, Comb. Flame 2011, 158(1), 48-56, doi: 10.1016/j.combustflame.2010.07.017 +""", +) + +entry( + index = 230, + label = "SO3 + H <=> SO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.4e+09, 'cm^3/(mol*s)'), n=1.22, Ea=(3320, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Marshall2007a]""", + longDesc = +u""" +Part of the "SOx" mechanism +T range: 700-2000 K +calculations done at the CBS-QB3/CCSD(T)//B3LYP/6-311G(2d,d,p) level of theory +""", +) + +entry( + index = 231, + label = "SO3 + O <=> SO2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+04, 'cm^3/(mol*s)'), n=2.57, Ea=(29210, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Marshall2007a]""", + longDesc = +u""" +Part of the "SOx" mechanism +T > 1000 K +calculations done at the CBS-QB3/CCSD(T)//B3LYP/6-311G(2d,d,p) level of theory +Also available from [Wang1982] and [Marshall2006], about O(5) faster!, as: + kinetics = Arrhenius(A=(7.8e+11, 'cm^3/(mol*s)'), n=0.00, Ea=(6100, 'cal/mol'), T0=(1, 'K')), +""", +) + +entry( + index = 232, + label = "SO3 + OH <=> SO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+04, 'cm^3/(mol*s)'), n=2.46, Ea=(27225, 'cal/mol'), T0=(1, 'K'), Tmin=(800, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Marshall2007a]""", + longDesc = +u""" +Part of the "SOx" mechanism +T range: 800-2000 K +calculations done at the CBS-QB3/CCSD(T)//B3LYP/6-311G(2d,d,p) level of theory +""", +) + +entry( + index = 233, + label = "SO + HO2 <=> SO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.7e+03, 'cm^3/(mol*s)'), n=2.42, Ea=(7660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Marshall2007b]""", + longDesc = +u""" +Part of the "SOx" mechanism +calculations done at the CBS-QB3 level +* Consider improving if a higher level of theory is available +""", +) + +entry( + index = 234, + label = "HSO + O2 <=> HSO2 + O", + degeneracy = 1, + kinetics = Arrhenius(A=(8.4e-07, 'cm^3/(mol*s)'), n=5.10, Ea=(11312, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Marshall2007b]""", + longDesc = +u""" +Part of the "SOx" mechanism +calculations done at the CBS-QB3 level +* Consider improving if a higher level of theory is available +""", +) + +entry( + index = 235, + label = "HOSO + O2 <=> SO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+01, 'cm^3/(mol*s)'), n=2.36, Ea=(-10130, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Marshall2007b]""", + longDesc = +u""" +Part of the "SOx" mechanism +calculations done at the CBS-QB3 level +* Consider improving if a higher level of theory is available +""", +) + +entry( + index = 236, + label = "HSO2 + O2 <=> SO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+03, 'cm^3/(mol*s)'), n=3.20, Ea=(-235, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Marshall2007b]""", + longDesc = +u""" +Part of the "SOx" mechanism +calculations done at the CBS-QB3 level +* Consider improving if a higher level of theory is available +""", +) + +entry( + index = 237, + label = "HOSO <=> HSO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.03e+9, 's^-1'), n=1.03, Ea=(49980, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + arrheniusLow = Arrhenius(A=(1.72e+35, 'cm^3/(mol*s)'), n=-5.64, Ea=(55423, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + alpha=1, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), + shortDesc = u"""[Marshall1999a]""", + longDesc = +u""" +Part of the "SOx" subset +T range: 200-2000 K +Table 7 on p. 11333 +calculations done at the QCISD(T)/6-311+G(3df,2p)//MP2=FULL/6-31G(d) level of theory +""", +) + +entry( + index = 238, + label = "HSOO <=> SH + O2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.41e+18, 's^-1'), n=-1.07, Ea=(7750, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + arrheniusLow = Arrhenius(A=(1.56e+23, 'cm^3/(mol*s)'), n=-2.82, Ea=(-7450, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + alpha=1, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), + shortDesc = u"""[Marshall1999a]""", + longDesc = +u""" +Part of the "SOx" subset +T range: 200-2000 K +Table 7 on p. 11333 +calculations done at the QCISD(T)/6-311+G(3df,2p)//MP2=FULL/6-31G(d) level of theory +Added as a training reaction to R_Recombination +""", +) + +entry( + index = 239, + label = "HOSO <=> OH + SO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.65e+16, 's^-1'), n=-0.32, Ea=(67720, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + arrheniusLow = Arrhenius(A=(1.25e+32, 'cm^3/(mol*s)'), n=-4.33, Ea=(69115, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + alpha=1, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), + shortDesc = u"""[Marshall1999a]""", + longDesc = +u""" +Part of the "SOx" subset +T range: 200-2000 K +Table 7 on p. 11333 +calculations done at the QCISD(T)/6-311+G(3df,2p)//MP2=FULL/6-31G(d) level of theory +""", +) + +entry( + index = 240, + label = "HSOO <=> HSO + O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.01e+19, 's^-1'), n=-1.07, Ea=(28377, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + arrheniusLow = Arrhenius(A=(9.27e+34, 'cm^3/(mol*s)'), n=-5.87, Ea=(30960, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + alpha=1, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), + shortDesc = u"""[Marshall1999a]""", + longDesc = +u""" +Part of the "SOx" subset +T range: 200-2000 K +Table 7 on p. 11333 +calculations done at the QCISD(T)/6-311+G(3df,2p)//MP2=FULL/6-31G(d) level of theory +Added as a training reaction to Birad_R_Recombination +""", +) + +entry( + index = 241, + label = "SO2 + CO <=> SO + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(48300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[GlarBozz]""", + longDesc = +u""" +Part of the "SOx" subset +Experimental shock tube measurement +Taken from: S.H. Bauer, P. Jeffers, A. Lifshitz, B.P. Jadava, Proceedings of the Eighth International Shock Tube Symposium, 1971, 13, 417 +As reported by [GlarBozz] (8) +""", +) + +entry( + index = 242, + label = "SO + O2 <=> SO2 + O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+03, 'cm^3/(mol*s)'), n=2.42, Ea=(3050, 'cal/mol'), T0=(1, 'K'), Tmin=(230, 'K'), Tmax=(2980, 'K')), + shortDesc = u"""[GlarBozz]""", + longDesc = +u""" +Part of the "SOx" subset +High T range (2570-2980 K) rate taken from experimental shock tube measurement: D. Woiki, P. Roth, Int. J. Chem. Kin., 1995, 27(1), 59-71, doi: 10.1002/kin.550270108 +Low T range (230-420 K) rate taken from: [Baulch1992a] +As reported by [GlarBozz] (14) +""", +) + +entry( + index = 243, + label = "S + SO2 <=> SO + SO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.89e+12, 'cm^3/(mol*s)'), n=0, Ea=(9034, 'cal/mol'), T0=(1, 'K'), Tmin=(1120, 'K'), Tmax=(1540, 'K')), + shortDesc = u"""[Tezaki2003]""", + longDesc = +u""" +Part of the "SOx" subset +Sock Tube +T range: 1120-1540 K +k2, p. 2467 +""", +) + +entry( + index = 244, + label = "H2S + O <=> HSO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.0e+13, 'cm^3/(mol*s)','+|-',1.52e+13), n=0, Ea=(7650, 'cal/mol','+|-',482), T0=(1, 'K'), Tmin=(1520, 'K'), Tmax=(1820, 'K')), + shortDesc = u"""[Dupre1993]""", + longDesc = +u""" +Part of the "SOx" subset +Sock Tube +T range: 1520-1820 K +Uncertainty: A 38%, Ea 6.3% +""", +) + +entry( + index = 245, + label = "SO3 + H2O + H2O <=> H2SO4 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.41e+07, 'cm^6/(mol^2*s)','+|-',2.82e+06), n=0, Ea=(-13500, 'cal/mol'), T0=(1, 'K'), Tmin=(283, 'K'), Tmax=(370, 'K')), + shortDesc = u"""[Molina1997]""", + longDesc = +u""" +Part of the "SOx" subset +Flow reactor +T range: 283-370 K, LOW! +Uncertainty: +/- 20% +Measured in 100-760 torr N2 +""", +) + +entry( + index = 246, + label = "HOSO2 <=> SO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.34e+14, 's^-1'), n=0, Ea=(25832, 'cal/mol'), T0=(1, 'K'), Tmin=(150, 'K'), Tmax=(1500, 'K')), + shortDesc = u"""[Somnitz2004]""", + longDesc = +u""" +Part of the "SOx" subset +T range: 150-1500 K +k_dec_inf, p. 3847 in Fig. 2 +calculated at the B3LYP/apVTZþ1//UB3LYP/apVTZþ1 level of theory +Also available in reverse from [Pilling2003], but for a relatively low T range (up to 673): + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.23e+12, 'cm^3/(mol*s)'), n=-0.27, Ea=(0, 'cal/mol'), T0=(300, 'K')), + arrheniusLow = Arrhenius(A=(1.25e+17, 'cm^6/(mol^2*s)'), n=-4.09, Ea=(0, 'cal/mol'), T0=(300, 'K')), + alpha=1.0, T3=(1e-30, 'K'), T1=(412, 'K'), efficiencies={'O=S=O': 5, 'O': 5, 'O=C=O': 2.5}), + Collider efficiencies taken from: Gimenez-Lopez, M. Martinez, A. Millera, R. Bilbao, M.U. Alzueta, Comb. Flame 2011, 158(1), 48-56, doi: 10.1016/j.combustflame.2010.07.017 +""", +) + +entry( + index = 247, + label = "COS + O <=> SO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.43e+13, 'cm^3/(mol*s)'), n=0, Ea=(4830, 'cal/mol'), T0=(1, 'K'), Tmin=(1120, 'K'), Tmax=(1540, 'K')), + shortDesc = u"""[Tezaki2003]""", + longDesc = +u""" +Part of the "COS" subset +Sock Tube +T range: 1120-1540 K +k1a +Calculated by a branching ratio givin in the paper +""", +) + +entry( + index = 248, + label = "COS + O <=> S + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.73e+13, 'cm^3/(mol*s)'), n=0, Ea=(6900, 'cal/mol'), T0=(1, 'K'), Tmin=(1120, 'K'), Tmax=(1540, 'K')), + shortDesc = u"""[Tezaki2003]""", + longDesc = +u""" +Part of the "COS" subset +Sock Tube +T range: 1120-1540 K +k1b +Calculated by a branching ratio givin in the paper +""", +) + +entry( + index = 249, + label = "COS + H <=> CO + SH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+14, 'cm^3/(mol*s)'), n=0, Ea=(6786, 'cal/mol'), T0=(1, 'K'), Tmin=(1170, 'K'), Tmax=(1830, 'K')), + shortDesc = u"""[Roth1996a]""", + longDesc = +u""" +Part of the "COS" subset +Sock Tube +T range: 1170-1830 K +""", +) + +entry( + index = 250, + label = "CS2 + H <=> CS + SH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+15, 'cm^3/(mol*s)'), n=0, Ea=(18380, 'cal/mol'), T0=(1, 'K'), Tmin=(1170, 'K'), Tmax=(1830, 'K')), + shortDesc = u"""[Roth1996a]""", + longDesc = +u""" +Part of the "COS" subset +Sock Tube +T range: 1170-1830 K +""", +) + +entry( + index = 251, + label = "COS <=> CO + S", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.45e+14, 'cm^3/(mol*s)'), n=0, Ea=(61400, 'cal/mol'), T0 = (1, 'K'), Tmin=(1140, 'K'), Tmax=(3230, 'K'))), + shortDesc = u"""[Matsui1994]""", + longDesc = +u""" +Part of the "COS" subset +Sock Tube +k1 +T range: 1140-3230 K +Available from [Roth1993] as well, T range: 1830-3020 K (Sock Tube) +""", +) + +entry( + index = 252, + label = "COS + S <=> CO + S2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.35e+13, 'cm^3/(mol*s)'), n=0, Ea=(6764, 'cal/mol'), T0=(1, 'K'), Tmin=(1140, 'K'), Tmax=(3230, 'K')), + shortDesc = u"""[Matsui1994]""", + longDesc = +u""" +Part of the "COS" subset +Sock Tube +k2 +T range: 1140-3230 K +""", +) + +entry( + index = 253, + label = "COS <=> CO + Sa", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.8e+22, 'cm^3/(mol*s)'), n=0, Ea=(71800, 'cal/mol'), T0 = (1, 'K'), Tmin=(1830, 'K'), Tmax=(3020, 'K'))), + shortDesc = u"""[Roth1993]""", + longDesc = +u""" +Part of the "COS" subset +T range: 1830-3020 K +Sock Tube +Measured in Ar +""", +) + +entry( + index = 254, + label = "H2S + H <=> SH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.5e+07, 'cm^3/(mol*s)'), n=1.94, Ea=(904, 'cal/mol'), T0=(1, 'K'), Tmin=(190, 'K'), Tmax=(2237, 'K')), + shortDesc = u"""[Marshall1999b]""", + longDesc = +u""" +Part of the "HxSy" subset +Combined experimental (298-598 K) and computational calculation at the QCISD(T)/6-311+G(3df,2p) level +T range: 190-2237 K +Also available from [Roth1996a] +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 255, + label = "H2S + S <=> SH + SH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.7e+06, 'cm^3/(mol*s)'), n=2.297, Ea=(9010, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Sendt2008]""", + longDesc = +u""" +Part of the "HxSy" subset +k_abstraction, (R4a) +T range: 300-3000 K +calculations done at the MRCI/aug-cc-pV(Q+d)Z//MRCI/aug-cc-pVTZ level of theory +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 256, + label = "S + H2 <=> SH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.58e+14, 'cm^3/(mol*s)'), n=0, Ea=(19700, 'cal/mol'), T0=(1, 'K'), Tmin=(2740, 'K'), Tmax=(3570, 'K')), + shortDesc = u"""[Matsui1996a]""", + longDesc = +u""" +Part of the "HxSy" subset +Shock Tube +T range: 2740-3570 K +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 257, + label = "S + CH4 <=> SH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(19910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Matsui1996b]""", + longDesc = +u""" +Part of the "HxSy" subset +k3 +Shock Tube +T > 830 K +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 258, + label = "S + C2H6 <=> SH + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.23e+14, 'cm^3/(mol*s)'), n=0, Ea=(14750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Matsui1996b]""", + longDesc = +u""" +Part of the "HxSy" subset +k4 +Shock Tube +T > 830 K +More S + alkane reactions are available from the same source +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 259, + label = "H2S <=> H2 + S", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.60e+24, 'cm^3/(mol*s)'), n=-2.613, Ea=(89173, 'cal/mol'), T0 = (1, 'K'), Tmin=(900, 'K'), Tmax=(3600, 'K'))), + shortDesc = u"""[Matsui1998]""", + longDesc = +u""" +Part of the "HxSy" subset +k1 +Shock Tube +T range: 900-3600 K +""", +) + +entry( + index = 260, + label = "H + S2 <=> HSS", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.60e+24, 'cm^6/(mol^2*s)'), n=-2.613, Ea=(89173, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), + efficiencies={'N#N': 1, 'S': 1.1, '[Ar]': 0.88, '[He]': 1.39}), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +Part of the "HxSy" subset +k6 +UNIMOL calculation +Validated in T range: 873-1423 K +""", +) + +entry( + index = 261, + label = "H + HSS <=> SH + SH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.72e+07, 'cm^3/(mol*s)'), n=1.620, Ea=(-1030, 'cal/mol'), T0=(1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), + Arrhenius(A=(1.10e+13, 'cm^3/(mol*s)'), n=0.353, Ea=(210, 'cal/mol'), T0=(1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), + ], + ), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +Part of the "HxSy" subset +k7 + k8 +TST\QRRK +Validated in T range: 873-1423 K +""", +) + +entry( + index = 262, + label = "HSSH <=> SH + SH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.31e+14, 'cm^3/(mol*s)'), n=1, Ea=(57030, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), + efficiencies={'N#N': 1, 'S': 1.1, '[Ar]': 0.88, '[He]': 1.39}), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +Part of the "HxSy" subset +k9 +UNIMOL calculation +Validated in T range: 873-1423 K +""", +) + +entry( + index = 263, + label = "SH + HSS <=> H2S + S2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.27e+03, 'cm^3/(mol*s)'), n=3.050, Ea=(-1105, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +Part of the "HxSy" subset +k10 +TST +Validated in T range: 873-1423 K +""", +) + +entry( + index = 264, + label = "H + HSS <=> H2 + S2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.23e+08, 'cm^3/(mol*s)'), n=1.653, Ea=(-1105, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +Part of the "HxSy" subset +k11 +TST +Validated in T range: 873-1423 K +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 265, + label = "H + HSS <=> H2S + S", + degeneracy = 1, + kinetics = Arrhenius(A=(4.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(6326, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +Part of the "HxSy" subset +k12 +TST +Validated in T range: 873-1423 K +""", +) + +entry( + index = 266, + label = "S + HSS <=> S2 + SH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.17e+06, 'cm^3/(mol*s)'), n=2.200, Ea=(-600, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +Part of the "HxSy" subset +k13 +TST +Validated in T range: 873-1423 K +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 267, + label = "HSS + HSS <=> HSSH + S2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.56e+00, 'cm^3/(mol*s)'), n=3.370, Ea=(-1672, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +Part of the "HxSy" subset +k14 +TST +Validated in T range: 873-1423 K +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 268, + label = "HSSH + H <=> HSS + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.99e+07, 'cm^3/(mol*s)'), n=1.933, Ea=(-1408, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +Part of the "HxSy" subset +k15 +TST +Validated in T range: 873-1423 K +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 269, + label = "HSSH + H <=> H2S + SH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.66e+08, 'cm^3/(mol*s)'), n=1.724, Ea=(467, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +Part of the "HxSy" subset +k16 +TST +Validated in T range: 873-1423 K +""", +) + +entry( + index = 270, + label = "HSSH + SH <=> H2S + HSS", + degeneracy = 1, + kinetics = Arrhenius(A=(6.40e+03, 'cm^3/(mol*s)'), n=2.980, Ea=(-1480, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +Part of the "HxSy" subset +k17 +TST +Validated in T range: 873-1423 K +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 271, + label = "HSSH + S <=> HSS + SH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.85e+06, 'cm^3/(mol*s)'), n=2.310, Ea=(-1204, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +Part of the "HxSy" subset +k18 +TST +Validated in T range: 873-1423 K +Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 272, + label = "CH3SH + H <=> CH3S + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.39e+08, 'cm^3/(mol*s)'), n=1.729, Ea=(986, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Marshall2015b]""", + longDesc = +u""" +Part of the "CxHySz" subset +Table 5, R1 +T range: 200-3000 K +calculations done at the QCISD/6-311G(d,p) level +Train! +""", +) + +entry( + index = 273, + label = "CH3SH + H <=> CH2SH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.16e+03, 'cm^3/(mol*s)'), n=2.925, Ea=(4747, 'cal/mol'), T0 = (1, 'K'), Tmin=(250, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Marshall2015b]""", + longDesc = +u""" +Part of the "CxHySz" subset +Table 5, R2 +T range: 250-3000 K +calculations done at the QCISD/6-311G(d,p) level +""", +) + +entry( + index = 274, + label = "CH3SH + H <=> CH3 + H2S", + degeneracy = 1, + kinetics = Arrhenius(A=(7.17e+10, 'cm^3/(mol*s)'), n=0.766, Ea=(3225, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Marshall2015b]""", + longDesc = +u""" +Part of the "CxHySz" subset +Table 5, R3 +T range: 200-3000 K +calculations done at the QCISD/6-311G(d,p) level +""", +) + +entry( + index = 275, + label = "CH3SH + H <=> CH4 + SH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.99e+06, 'cm^3/(mol*s)'), n=1.983, Ea=(16536, 'cal/mol'), T0 = (1, 'K'), Tmin=(400, 'K'), Tmax=(3000, 'K')), + shortDesc = u"""[Marshall2015b]""", + longDesc = +u""" +Part of the "CxHySz" subset +Table 5, R3 +T range: 400-3000 K +calculations done at the QCISD/6-311G(d,p) level +""", +) + +entry( + index = 276, + label = "S + C2H2 <=> HCCS + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.26e+13, 'cm^3/(mol*s)'), n=0.00, Ea=(2677, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), + arrheniusLow = Arrhenius(A=(3.6e+29, 'cm^6/(mol^2*s)'), n=-3.55, Ea=(3955, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), + alpha=0.60, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), + shortDesc = u"""[Marshall2015a]""", + longDesc = +u""" +Part of the "C-S" mechanism +T range: 300-1000 K +""", +) + +entry( + index = 277, + label = "S + CS2 <=> CS + S2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.87e+13, 'cm^3/(mol*s)'), n=0.00, Ea=(8843, 'cal/mol'), T0=(1, 'K'), Tmin=(690, 'K'), Tmax=(1040, 'K')), + shortDesc = u"""[Marshall2011]""", + longDesc = +u""" +Part of the "C-S" mechanism +T range: 690-1040 K +""", +) + +entry( + index = 278, + label = "NS + NO2 <=> N2 + SO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.55e+13, 'cm^3/(mol*s)'), n=-1.10, Ea=(0, 'cal/mol'), T0=(295, 'K')), + shortDesc = u"""[Pilling2002]""", + longDesc = +u""" +Part of the "SOx-NOx" direct interactions subset +calculations done at the BD-(T)//B3LYP/6-31G++ level of theory +""", +) + +entry( + index = 279, + label = "NO2 + SO2 <=> NO + SO3", + degeneracy = 1, + kinetics = Arrhenius(A=(6.31e+12, 'cm^3/(mol*s)'), n=0, Ea=(53700, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Palmer1977]""", + longDesc = +u""" +Part of the "SOx-NOx" direct interactions subset +T range: 700-2000 K +Shock tube measurement +Also given by [doi: 10.1016/S0010-2180(71)80077-9] for 700-1200 K +""", +) + +entry( + index = 280, + label = "NO2 + S <=> SO + NO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.14e+13, 'cm^3/(mol*s)'), n=0, Ea=(-980, 'cal/mol'), T0=(1, 'K'), Tmin=(292, 'K'), Tmax=(656, 'K')), + shortDesc = u"""[Marshall2012]""", + longDesc = +u""" +Part of the "SOx-NOx" direct interactions subset +T range: 292-656 K +Experimentally measured, and PES verified using QCISD/6-311G(d,p) +""", +) + +entry( + index = 281, + label = "S + NO <=> SNO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.24, Ea=(0, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(800, 'K')), + arrheniusLow = Arrhenius(A=(2.25e+15, 'cm^6/(mol^2*s)'), n=0, Ea=(-1868, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(800, 'K')), + alpha=0.22, T3=(7445, 'K'), T1=(1e-30, 'K'), efficiencies={}), + shortDesc = u"""[Marshall2004]""", + longDesc = +u""" +Part of the "SOx-NOx" direct interactions subset +T range: 300-800 K +Experimentally measured, and PES verified using CBS-QB3 +Added as a training reaction to Birad_R_Recombination +""", +) + +entry( + index = 282, + label = "S + NO <=> SO + N", + degeneracy = 1, + kinetics = Arrhenius(A=(1.08e+14, 'cm^3/(mol*s)'), n=0, Ea=(40100, 'cal/mol'), T0=(1, 'K'), Tmin=(2420, 'K'), Tmax=(3870, 'K')), + shortDesc = u"""[Roth1996b]""", + longDesc = +u""" +Part of the "SOx-NOx" direct interactions subset +T range: 2420-3870 K +Shock tube +The overall rate "S + NO <=> products" was determined, and the branching ratio for SO + N products is 80%-95%. +A branching ratio of 90% was ASSUMED here. +""", +) + +entry( + index = 283, + label = "S + NO <=> NS + O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(40100, 'cal/mol'), T0=(1, 'K'), Tmin=(2420, 'K'), Tmax=(3870, 'K')), + shortDesc = u"""[Roth1996b]""", + longDesc = +u""" +Part of the "SOx-NOx" direct interactions subset +T range: 2420-3870 K +Shock tube +The overall rate "S + NO <=> products" was determined, and the branching ratio for NS + O products is 5%-20%. +A branching ratio of 10% was ASSUMED here. +""", +) + +entry( + index = 284, + label = "CH4 + NO2 <=> HONO + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.71e+13, 'cm^3/(mol*s)'), n=0, Ea=(32450, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1650, 'K')), + shortDesc = u"""[Yang2012]""", + longDesc = +u""" +Part of the "C1-oxygenates" subset +k1a + k1b +originally given for 400-4000 K in a custom Arrhenius form with T-dependent Ea. +Manually converted to a normal modified Arrhenius form here for a smaller T range with coefficients of determination 0.9985 +T range: 500-1650 K +calculated at the B3LYP/6-311G(2d,d,p)//M06-2X/MG3S level of theory +conformer-dup: rates summed for trans/cis-HONO +Train! +""", +) + +entry( + index = 285, + label = "CH4 + NO2 <=> HNO2 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.985e+13, 'cm^3/(mol*s)'), n=0, Ea=(36685, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1650, 'K')), + shortDesc = u"""[Yang2012]""", + longDesc = +u""" +Part of the "C1-oxygenates" subset +k1c +originally given for 400-4000 K in a custom Arrhenius form with T-dependent Ea. +Manually converted to a normal modified Arrhenius form here for a smaller T range with coefficients of determination 0.9995 +T range: 500-1650 K +calculated at the B3LYP/6-311G(2d,d,p)//M06-2X/MG3S level of theory +Train! +""", +) + diff --git a/input/kinetics/libraries/Sulfur/GlarborgBozzelli/dictionary.txt b/input/kinetics/libraries/Sulfur/GlarborgBozzelli/dictionary.txt new file mode 100644 index 0000000000..2d8cbcee93 --- /dev/null +++ b/input/kinetics/libraries/Sulfur/GlarborgBozzelli/dictionary.txt @@ -0,0 +1,139 @@ +S +multiplicity 3 +1 S u2 p2 c0 + +S2 +1 S u0 p2 c0 {2,D} +2 S u0 p2 c0 {1,D} + +SH +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2S +1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +SO +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +SO2 +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +SO3 +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} + +HSO +multiplicity 2 +1 S u1 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +HOS +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HSOH +1 O u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H2SO +1 S u0 p1 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +HOSO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +HSO2 +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 S u0 p1 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {2,S} + +HOSHO +1 O u0 p2 c0 {2,S} {4,S} +2 S u0 p1 c0 {1,S} {3,D} {5,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +HOSO2 +1 O u0 p2 c0 {2,D} +2 S u1 p0 c0 {1,D} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 H u0 p0 c0 {4,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +O +multiplicity 3 +1 O u2 p2 c0 + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +CO2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +NO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +NO2 +multiplicity 2 +1 N u1 p0 c+1 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 O u0 p3 c-1 {1,S} + diff --git a/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py new file mode 100644 index 0000000000..80f55a961d --- /dev/null +++ b/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py @@ -0,0 +1,1096 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Sulfur/GlarborgBozzelli" +shortDesc = u"SOx, HSxOx, HxS, and SOx-NOx reactions" +longDesc = u""" +Contains: SOx, HSxOy, HxS, SOx-NOx + +The effect of SO2 on moist CO oxidation with and without NO + +Taken from: +Impact of SO2 and NO on CO oxidation under post-flame conditions +Peter Glarborg, Dorte Kubel, Kim Dam-Johansen, Hong-Ming Chiang, Joseph W. Bozzelli +International Journal of Chemical Kinetics, 28 (1996) 773-790 +DOI: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K +""" + +entry( + index = 1, + label = "SO3 + H <=> HOSO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+05, 'cm^3/(mol*s)'), + n = 2.92, + Ea = (50.3, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 2, + label = "SO3 + O <=> SO2 + O2", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.3e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (6.1, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[59] +""", +) + +entry( + index = 3, + label = "SO3 + SO <=> SO2 + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (4.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[65], activation energy estimated +""", +) + +entry( + index = 4, + label = "SO2 + O <=> SO3", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (4.0e+28, 'cm^6/(mol^2*s)'), + n = -4.00, + Ea = (5.25, 'kcal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'N#N': 1.3, 'O': 10}, + ), + longDesc = +u""" +[56] +""", +) + +entry( + index = 5, + label = "SO2 + OH <=> HOSO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+25, 'cm^3/(mol*s)'), + n = -4.34, + Ea = (3.05, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 6, + label = "SO2 + OH <=> HOSO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.9e+08, 'cm^3/(mol*s)'), + n = 1.89, + Ea = (76.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 7, + label = "SO2 + OH <=> SO3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e+02, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (23.8, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 8, + label = "SO2 + CO <=> SO + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.7e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (48.3, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[66] +""", +) + +entry( + index = 9, + label = "SO <=> S + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.0e+14, 's^-1'), + n = 0.00, + Ea = (107.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[67] +""", +) + +entry( + index = 10, + label = "SO + H <=> HSO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.0e+15, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Rate constant estimated +""", +) + +entry( + index = 11, + label = "SO + O <=> SO2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.1e+22, 'cm^6/(mol^2*s)'), + n = -1.84, + Ea = (0, 'kcal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'N#N': 1.5, 'O': 10}, + ), + longDesc = +u""" +[68] +""", +) + +entry( + index = 12, + label = "SO + OH <=> SO2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.2e+13, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[69] +""", +) + +entry( + index = 13, + label = "SO + OH <=> HOSO", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.0e+21, 'cm^3/(mol*s)'), + n = -2.16, + Ea = (0.83, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [35] +""", +) + +entry( + index = 14, + label = "SO + O2 <=> SO2 + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.2e+03, 'cm^3/(mol*s)'), + n = 2.42, + Ea = (3.05, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[39,70] +""", +) + +entry( + index = 15, + label = "SO + SO <=> SO2 + S", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.0e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (4.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[71], activation energy estimated +""", +) + +entry( + index = 16, + label = "HSO + H <=> HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+20, 'cm^3/(mol*s)'), + n = -3.14, + Ea = (0.92, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 17, + label = "HSO + H <=> SH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e+19, 'cm^3/(mol*s)'), + n = -1.86, + Ea = (1.56, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 18, + label = "HSO + H <=> S + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+09, 'cm^3/(mol*s)'), + n = 1.37, + Ea = (-0.34, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 19, + label = "HSO + H <=> H2SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+17, 'cm^3/(mol*s)'), + n = -2.47, + Ea = (0.05, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 20, + label = "HSO + H <=> H2S + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+06, 'cm^3/(mol*s)'), + n = 1.03, + Ea = (10.4, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 21, + label = "HSO + H <=> SO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +rate constant estimated +""", +) + +entry( + index = 22, + label = "HSO + O <=> SO2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.5e+14, 'cm^3/(mol*s)'), + n = -0.40, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [35] +""", +) + +entry( + index = 23, + label = "HSO + O <=> HOS + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.8e+08, 'cm^3/(mol*s)'), + n = 1.02, + Ea = (5.34, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [35] +""", +) + +entry( + index = 24, + label = "HSO + O <=> SO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+13, 'cm^3/(mol*s)'), + n = 0.15, + Ea = (0.3, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [35] +""", +) + +entry( + index = 25, + label = "HSO + O <=> HOSO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.9e+19, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1.59, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [35] +""", +) + +entry( + index = 26, + label = "HSO + O <=> HSO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+19, 'cm^3/(mol*s)'), + n = -1.73, + Ea = (-0.05, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [35] +""", +) + +entry( + index = 27, + label = "HSO + OH <=> HOSHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.2e+28, 'cm^3/(mol*s)'), + n = -5.44, + Ea = (3.17, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 28, + label = "HSO + OH <=> HOSO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.3e+07, 'cm^3/(mol*s)'), + n = 1.57, + Ea = (3.75, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +Typo in paper (HOSO, not HOSHO) +""", +) + +entry( + index = 29, + label = "HSO + OH <=> SO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+09, 'cm^3/(mol*s)'), + n = 1.03, + Ea = (0.47, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 30, + label = "HSO + O2 <=> SO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (10, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +rate constant estimated +""", +) + +entry( + index = 31, + label = "HSOH <=> SH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+39, 's^-1'), + n = -8.75, + Ea = (75.2, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 32, + label = "HSOH <=> S + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.8e+29, 's^-1'), + n = -5.60, + Ea = (54.5, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 33, + label = "HSOH <=> H2S + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.8e+16, 's^-1'), + n = -3.40, + Ea = (86.5, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 34, + label = "H2SO <=> H2S + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e+28, 's^-1'), + n = -6.66, + Ea = (71.7, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 35, + label = "HOSO <=> HOS + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+30, 's^-1'), + n = -4.80, + Ea = (119.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [35] +""", +) + +entry( + index = 36, + label = "HOSO <=> SO2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.9e+34, 's^-1'), + n = -5.67, + Ea = (50.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [35] +""", +) + +entry( + index = 37, + label = "HOSO + H <=> SO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.3e-10, 'cm^3/(mol*s)'), + n = 6.29, + Ea = (-1.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 38, + label = "HOSO + OH <=> SO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +rate constant estimated +""", +) + +entry( + index = 39, + label = "HOSO + O2 <=> SO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (1.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[39] +""", +) + +entry( + index = 40, + label = "HSO2 <=> SO2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+28, 's^-1'), + n = -4.14, + Ea = (18.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [35] +""", +) + +entry( + index = 41, + label = "HSO2 <=> HOSO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+21, 's^-1'), + n = -1.99, + Ea = (29.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [35] +""", +) + +entry( + index = 42, + label = "HOSO2 <=> HOSO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.4e+18, 's^-1'), + n = -2.34, + Ea = (106.3, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 43, + label = "HOSO2 <=> SO3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+18, 's^-1'), + n = -2.91, + Ea = (54.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 44, + label = "HOSO2 + H <=> SO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +rate constant estimated +""", +) + +entry( + index = 45, + label = "HOSO2 + O <=> SO3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.0e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +rate constant estimated +""", +) + +entry( + index = 46, + label = "HOSO2 + OH <=> SO3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +rate constant estimated +""", +) + +entry( + index = 47, + label = "HOSO2 + O2 <=> SO3 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e+11, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0.656, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[39] +""", +) + +entry( + index = 48, + label = "HOSHO <=> HOSO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.4e+30, 's^-1'), + n = -5.89, + Ea = (73.8, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 49, + label = "HOSHO <=> SO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+24, 's^-1'), + n = -3.59, + Ea = (59.5, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +QRRK estimate for 300-1500 K, 1 atm [45] +""", +) + +entry( + index = 50, + label = "HOSHO + H <=> HOSO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +rate constant estimated +""", +) + +entry( + index = 51, + label = "HOSHO + O <=> HOSO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.0e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +rate constant estimated +""", +) + +entry( + index = 52, + label = "HOSHO + OH <=> HOSO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +rate constant estimated +""", +) + +entry( + index = 53, + label = "H2S <=> S + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.0e+14, 's^-1'), + n = 0.00, + Ea = (66.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[72,73] +""", +) + +entry( + index = 54, + label = "H2S + H <=> SH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+07, 'cm^3/(mol*s)'), + n = 2.10, + Ea = (0.7, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[74] +""", +) + +entry( + index = 55, + label = "H2S + O <=> SH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.4e+07, 'cm^3/(mol*s)'), + n = 1.78, + Ea = (2.84, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[39,75] +""", +) + +entry( + index = 56, + label = "H2S + OH <=> SH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.7e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[76] +""", +) + +entry( + index = 57, + label = "H2S + S <=> SH + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.0e+14, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (15.1, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[77] +""", +) + +entry( + index = 58, + label = "S + H2 <=> SH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.0e+14, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (24.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[77] +""", +) + +entry( + index = 59, + label = "SH + O <=> SO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+14, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[69,75] +""", +) + +entry( + index = 60, + label = "SH + OH <=> S + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+13, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +rate constant estimated +""", +) + +entry( + index = 61, + label = "SH + HO2 <=> HSO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +rate constant estimated +""", +) + +entry( + index = 62, + label = "SH + O2 <=> SO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (10.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +rate constant estimated +""", +) + +entry( + index = 63, + label = "S + OH <=> SO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.0e+13, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (10.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[69] +""", +) + +entry( + index = 64, + label = "S + O2 <=> SO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.0e+06, 'cm^3/(mol*s)'), + n = 1.93, + Ea = (-1.4, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[39,70] +""", +) + +entry( + index = 65, + label = "SO + NO2 <=> SO2 + NO", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.4e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[39] +""", +) + +entry( + index = 66, + label = "SO2 + NO2 <=> SO3 + NO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.3e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (27.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[78] +""", +) + +entry( + index = 67, + label = "HSO + NO2 <=> HOSO + NO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.8e+12, 'cm^3/(mol*s)'), + n = 0.00, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[39] +""", +) + diff --git a/input/kinetics/libraries/Sulfur/GlarborgH2S/dictionary.txt b/input/kinetics/libraries/Sulfur/GlarborgH2S/dictionary.txt new file mode 100644 index 0000000000..0f302e5df0 --- /dev/null +++ b/input/kinetics/libraries/Sulfur/GlarborgH2S/dictionary.txt @@ -0,0 +1,272 @@ +S8 +1 S u0 p2 c0 {2,S} {8,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {4,S} {6,S} +6 S u0 p2 c0 {5,S} {7,S} +7 S u0 p2 c0 {6,S} {8,S} +8 S u0 p2 c0 {1,S} {7,S} + +H2S2O2 +1 S u0 p1 c0 {2,S} {3,S} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 S u0 p2 c0 {1,S} {6,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +S3 +1 S u0 p1 c+1 {2,S} {3,D} +2 S u0 p3 c-1 {1,S} +3 S u0 p2 c0 {1,D} + +S2 +1 S u0 p2 c0 {2,D} +2 S u0 p2 c0 {1,D} + +S7 +1 S u0 p2 c0 {2,S} {7,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {4,S} {6,S} +6 S u0 p2 c0 {5,S} {7,S} +7 S u0 p2 c0 {1,S} {6,S} + +S6 +1 S u0 p2 c0 {2,S} {6,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {4,S} {6,S} +6 S u0 p2 c0 {1,S} {5,S} + +HSSSOH +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {5,S} +4 S u0 p2 c0 {2,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +S2O +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 S u0 p2 c0 {1,D} + +HOSO2 +multiplicity 2 +1 S u1 p0 c0 {2,S} {3,D} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} + +HOSHO +1 S u0 p1 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +O3 +1 O u0 p1 c+1 {2,S} {3,D} +2 O u0 p3 c-1 {1,S} +3 O u0 p2 c0 {1,D} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HSO +multiplicity 2 +1 S u1 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +HSS +multiplicity 2 +1 S u1 p1 c0 {2,D} {3,S} +2 S u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} + +S5 +1 S u0 p2 c0 {2,S} {5,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {1,S} {4,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HOSO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +HSO2 +multiplicity 2 +1 S u1 p0 c0 {2,S} {3,D} {4,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} + +HSOO +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +HSOH +1 S u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +HSSH +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H2SO +1 S u0 p1 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +S +multiplicity 3 +1 S u2 p2 c0 + +SO2 +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +HOS +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2S3O +1 S u0 p1 c+1 {2,S} {3,S} {4,S} +2 S u0 p2 c0 {1,S} {5,S} +3 S u0 p2 c0 {1,S} {6,S} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +S4 +1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {1,S} {3,S} + +HSSO +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +SSO2 +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 S u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} + +CO2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +SO3 +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} + +H2S +1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OSSO +1 S u0 p1 c0 {2,D} {3,D} +2 S u0 p1 c0 {1,D} {4,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {2,D} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +SH +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +SO +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +VDW1 +1 O u0 p2 c0 {2,D} +2 S u0 p1 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} + +HSSO2 +multiplicity 2 +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 S u1 p1 c0 {1,D} {5,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py new file mode 100644 index 0000000000..f47d804de8 --- /dev/null +++ b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py @@ -0,0 +1,4497 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Sulfur/GlarborgH2S" +shortDesc = u"" +longDesc = u""" +H2S oxidation at high pressures + +An Exploratory Flow Reactor Study of H2S Oxidation at 30-100 Bar +Y. Song, H. Hashemi, J.M. Christensen, C. Zou, B.S. Haynes, P. Marshall, P. Glarborg +International Journal of Chemical Kinetics 49(1), 2017, 37-52 +DOI: 10.1002/kin.21055 +""" + +entry( + index = 1, + label = "H2S <=> S + H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.6e+24, 'cm^3/(mol*s)'), + n = -2.613, + Ea = (89100, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1.5}, + ), + longDesc = +u""" +H Shiina A Miyoshi H Matsui J. Phys. Chem. A 1998, 102, 3556-3559 +""", +) + +entry( + index = 2, + label = "H2S + H <=> SH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e+07, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (904, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Peng JP Hu XH MArshall P JOURNAL OF PHYSICAL CHEMISTRY A 103 5307-5311 1999 +""", +) + +entry( + index = 3, + label = "H2S + O <=> SH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.5e+07, 'cm^3/(mol*s)'), + n = 1.75, + Ea = (2900, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Goumri A Laakso D Rocha JDR Smith CE MArshall P J Chem Phys 102 161-169 1995 +H2S+O=SH+OH 1.80E+05 2.6 2532.0 ! Wang et al. (2005) +""", +) + +entry( + index = 4, + label = "H2S + O <=> HSO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+09, 'cm^3/(mol*s)'), + n = 1.1, + Ea = (5099, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Goumri A Laakso D Rocha JDR Smith CE MArshall P J Chem Phys 102 161-169 1995 +""", +) + +entry( + index = 5, + label = "H2S + OH <=> SH + H2O", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.7e+13, 'cm^3/(mol*s)'), n=-0.7, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.1e+07, 'cm^3/(mol*s)'), + n = 1.77, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 6, + label = "H2S + HO2 <=> HSO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1, 'cm^3/(mol*s)'), + n = 3.288, + Ea = (6224, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou (Molina Sendt TST) 2009 +""", +) + +entry( + index = 7, + label = "SH + H2O2 <=> H2S + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (56000, 'cm^3/(mol*s)'), + n = 2.823, + Ea = (8668, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou TST (2009) +""", +) + +entry( + index = 8, + label = "SH + HO2 <=> H2S + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (38000, 'cm^3/(mol*s)'), + n = 2.775, + Ea = (-1529, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou TST (2009) +""", +) + +entry( + index = 9, + label = "H2S + O2 <=> HSO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (49100, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 10, + label = "H2S + O3 <=> SO2 + H2O", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1700, 'cm^3/(mol*s)'), n=2.67, Ea=(11390, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(13000, 'cm^3/(mol*s)'), n=2.19, Ea=(11607, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (5.3e+08, 'cm^3/(mol*s)'), + n = 1.66, + Ea = (11655, 'cal/mol'), + T0 = (1, 'K'), + comment = 'MOUHEM13', + ), + ], + ), +) + +entry( + index = 11, + label = "H2S + O3 <=> HOSO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 2.77, + Ea = (11369, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +MOUHEM13 +""", +) + +entry( + index = 12, + label = "H2S + S <=> SH + SH", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7.4e+06, 'cm^3/(mol*s)'), n=2.3, Ea=(9000, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.7e+07, 'cm^3/(mol*s)'), + n = 1.325, + Ea = (-436, 'cal/mol'), + T0 = (1, 'K'), + comment = 'kinf (fitted from figure) ##\nH2S+S=SH+SH 1.2E18 -1.685 5970 !\nY Gao CR Zhou K Sendt BS Haynes P MArshall Proc Combust Inst 33 (2011) 459-465', + ), + ], + ), +) + +entry( + index = 13, + label = "HSO + SH <=> SO + H2S", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +H2S+SO=HSO+SH 5.4E03 3.209 26824 ! +Zhou TST (2009) rv too fast +""", +) + +entry( + index = 14, + label = "H2S + SO <=> HOS + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (36500, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +#entry( +# index = 15, +# label = "H2S + SO(S) <=> HSO + SH", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (1e+13, 'cm^3/(mol*s)'), +# n = 0, +# Ea = (11000, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# longDesc = +#u""" +#Zhou est (2009) +#""", +#) + +entry( + index = 16, + label = "H2S + SO2 <=> S2O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+06, 'cm^3/(mol*s)'), + n = 1.857, + Ea = (37810, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS J PHYS CHEM A 109 8180-8186 2005 +""", +) + +entry( + index = 17, + label = "H2S + SO2 <=> H2S2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e+18, 'cm^3/(mol*s)'), + n = -2.121, + Ea = (33530, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS JPCA 109 8180-8186 2005 +""", +) + +entry( + index = 18, + label = "H2S + HSO <=> SH + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (17300, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 19, + label = "H2S + HOS <=> SH + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (12500, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 20, + label = "H2S + S2O <=> H2S3O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+19, 'cm^3/(mol*s)'), + n = -2.307, + Ea = (30450, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS J PHYS CHEM A 109 8180-8186 2005 +""", +) + +entry( + index = 21, + label = "H2S + S2O <=> S3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8e+07, 'cm^3/(mol*s)'), + n = 1.506, + Ea = (34010, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS J PHYS CHEM A 109 8180-8186 2005 +""", +) + +entry( + index = 22, + label = "H2S + S2O <=> HSSSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.9, 'cm^3/(mol*s)'), + n = 3.638, + Ea = (22681, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS J PHYS CHEM A 109 8180-8186 2005 +""", +) + +entry( + index = 23, + label = "S + H <=> SH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(6.2e+16, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PROC COMBUST INST 29 2439-2446 2002 est +""", +) + +entry( + index = 24, + label = "S + H2 <=> SH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (19300, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +H Shiina A Miyoshi H Matsui J. Phys. Chem. A 1998, 102, 3556-3559 +""", +) + +entry( + index = 25, + label = "SH + O <=> H + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.3e+11, 'cm^3/(mol*s)'), + n = 0.724, + Ea = (-1027, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS PROC COMBUST INST 31 257-265 2007 +""", +) + +entry( + index = 26, + label = "SH + O <=> S + OH", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.3e+06, 'cm^3/(mol*s)'), + n = 2.103, + Ea = (3583, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Sendt K Haynes BS PROC COMBUST INST 31 257-265 2007', + ), + ], + ), +) + +entry( + index = 27, + label = "SH + OH <=> S + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +pw est (Tsuchiya data; Goumri et al.) +SH+OH=S+H2O 1.7E05 2.465 -1637 ! +Zhou TST (2009) +""", +) + +entry( + index = 28, + label = "SH + OH <=> HOS + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7400, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est +""", +) + +entry( + index = 29, + label = "SH + HO2 <=> HSO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+08, 'cm^3/(mol*s)'), + n = 1.477, + Ea = (-2169, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou TST (2009) +""", +) + +entry( + index = 30, + label = "SH + HO2 <=> SO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (320, 'cm^3/(mol*s)'), + n = 2.579, + Ea = (-2071, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou (Molina Sendt TST) (2009) +""", +) + +entry( + index = 31, + label = "S + H2O2 <=> SH + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.1e+06, 'cm^3/(mol*s)'), + n = 2.2, + Ea = (12619, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou TST (2009) +""", +) + +entry( + index = 32, + label = "SH + O2 <=> HSO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3e+06, 'cm^3/(mol*s)'), + n = 1.816, + Ea = (20008, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 113, 2975-2981 +""", +) + +entry( + index = 33, + label = "SH + O2 <=> S + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.7e+06, 'cm^3/(mol*s)'), + n = 2.017, + Ea = (36913, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 113, 2975-2981 +""", +) + +entry( + index = 34, + label = "SH + O2 <=> SO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (75000, 'cm^3/(mol*s)'), + n = 2.052, + Ea = (16384, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 113, 2975-2981 +""", +) + +entry( + index = 35, + label = "SH + O2 <=> H + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (150000, 'cm^3/(mol*s)'), + n = 2.123, + Ea = (11020, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +pw (PM 1606) +SH+O2=H+SO2 6.5E11 0.000 15000 ! +J.D. GArrido, M.Y. Ballester, Y. Orozco-Gonzalez, S. Canuto, J. Phys. Chem. A 2011, 115, 1453-1461. +""", +) + +entry( + index = 36, + label = "SH + H2O2 <=> HSOH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (9500, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (9829, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou TST (2009) +""", +) + +entry( + index = 37, + label = "SH + O3 <=> HSO + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.7e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (556, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ATKTRO04 +""", +) + +entry( + index = 38, + label = "SH + S <=> S2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+12, 'cm^3/(mol*s)'), + n = 0.543, + Ea = (-29, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou QRRK (2009) +""", +) + +entry( + index = 39, + label = "SH + SO <=> HSO + S", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (25000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 40, + label = "SH + SO <=> HOS + S", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (30000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 41, + label = "SH + HSO <=> S + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (11000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 42, + label = "SH + HSO <=> S2O + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (14250, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 43, + label = "S2O + H2 <=> SH + HOS", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (46000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 44, + label = "SH + SO <=> S2O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 45, + label = "SH + SO2 <=> HSO + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (32000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 46, + label = "SH + SO2 <=> HOS + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (36000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 47, + label = "SH + SO2 <=> OH + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (32000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 48, + label = "SH + SO2 <=> HSSO2", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (33000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 49, + label = "S + OH <=> H + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+13, 'cm^3/(mol*s)'), + n = 0.191, + Ea = (-1361, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS Proc Combust Inst 2007, 31, 257-265 +""", +) + +entry( + index = 50, + label = "S + HO2 <=> SO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.7e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Ballester MY VArandas, AJC IJCK 40 533-540 2008 +""", +) + +entry( + index = 51, + label = "S + HO2 <=> HOS + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 52, + label = "S + O2 <=> SO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (540000, 'cm^3/(mol*s)'), + n = 2.11, + Ea = (-1450, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Lu C-W Wu Y-J Lee Y-P Zhu RS Lin MC J Chem Phys 2004, 121, 8271. +""", +) + +entry( + index = 53, + label = "S + O3 <=> SO + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Atkinson R Baulch DL Cox RA Crowley JN Hampson RF Hynes RG Jenkin ME Rossi MJ Troe J Atmos Chem Phys 2004 4 1461-1738. +""", +) + +entry( + index = 54, + label = "S + H2O2 <=> HOS + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 55, + label = "SO <=> S + O", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4e+14, 'cm^3/(mol*s)'), n=0, Ea=(107000, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" +Plach, H. J.; Troe, J. Int J Chem Kinet 1984, 16, 1531 +""", +) + +entry( + index = 56, + label = "SO + H <=> HSO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+20, 'cm^6/(mol^2*s)'), + n = -1.31, + Ea = (662, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1.5}, + ), + longDesc = +u""" +Rasmussen CL GlArborg P MArshall P Proc Combust Inst 2007, 31, 339-347 +""", +) + +entry( + index = 57, + label = "SO + O <=> SO2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (4.1e+22, 'cm^6/(mol^2*s)'), + n = -2.17, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1.5}, + ), + longDesc = +u""" +Lu C-W Wu Y-J Lee Y-P Zhu RS Lin MC J Phys Chem A 2003, 107, 11020-11029 +""", +) + +entry( + index = 58, + label = "SO + HO2 <=> SO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +pw bArrierless +""", +) + +entry( + index = 59, + label = "SO + O2 <=> SO2 + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7600, 'cm^3/(mol*s)'), + n = 2.37, + Ea = (2970, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 TSU/MAT97 +SO+O2=SO2+O 8.9E06 1.400 3712 ! GArland (1998) +""", +) + +entry( + index = 60, + label = "SO + O3 <=> SO2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.7e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (2325, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Atkinson R Baulch DL Cox RA Crowley JN Hampson RF Hynes RG Jenkin ME Rossi MJ Troe J Atmos Chem Phys 2004 4 1461-1738. +""", +) + +entry( + index = 61, + label = "SO + S <=> S2O", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (4.1e+22, 'cm^6/(mol^2*s)'), + n = -2.17, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1.5}, + ), + longDesc = +u""" +est as SO+O+M +""", +) + +entry( + index = 62, + label = "SO + SH <=> S2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (4320, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +est +Zhou est (2009) +""", +) + +#entry( +# index = 63, +# label = "SO(S) <=> SO", +# degeneracy = 1, +# kinetics = ThirdBody( +# arrheniusLow = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +# efficiencies = {}, +# ), +# longDesc = +#u""" +#Rasmussen CL GlArborg P MArshall P Proc Combust Inst 2007, 31, 339-347 +#""", +#) + +#entry( +# index = 64, +# label = "SO(S) + O2 <=> SO2 + O", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (1e+13, 'cm^3/(mol*s)'), +# n = 0, +# Ea = (0, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# longDesc = +#u""" +#Rasmussen CL GlArborg P MArshall P Proc Combust Inst 2007, 31, 339-347 +#""", +#) + +entry( + index = 65, + label = "SO2 + H <=> SO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.7e+21, 'cm^3/(mol*s)'), + n = -2.22, + Ea = (30736, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Hughes KJ Blitz MA Pilling MJ Robertson SH Proc Combust Inst 2002, 29, 2431-2437 +""", +) + +entry( + index = 66, + label = "SO2 + H <=> HSO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.3e+08, 'cm^3/(mol*s)'), + n = 1.59, + Ea = (2470, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.4e+31, 'cm^6/(mol^2*s)'), + n = -5.19, + Ea = (4510, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.39, + T3 = (167, 'K'), + T1 = (2191, 'K'), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1}, + ), + longDesc = +u""" +MA Blitz KJ Hughes M Pillling SH Robertson J. Phys. Chem. A 110 (2006) 2996-3009 +""", +) + +entry( + index = 67, + label = "SO2 + H <=> HOSO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (2.4e+08, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (7340, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.8e+37, 'cm^6/(mol^2*s)'), + n = -6.14, + Ea = (11070, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.283, + T3 = (272, 'K'), + T1 = (3995, 'K'), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1}, + ), + longDesc = +u""" +MA Blitz KJ Hughes M Pillling SH Robertson J. Phys. Chem. A 110 (2006) 2996-3009 +""", +) + +entry( + index = 68, + label = "SO2 + O <=> SO3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(1689, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.9e+27, 'cm^6/(mol^2*s)'), + n = -3.58, + Ea = (5206, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.43, + T3 = (371, 'K'), + T1 = (7442, 'K'), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1}, + ), + longDesc = +u""" +N2 +A Yilmaz L HindiyArti AD Jensen P GlArborg P MArshall J. Phys. Chem. A 110 (2006) 6654-6659. +""", +) + +entry( + index = 69, + label = "SO2 + OH <=> HOSO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(5.7e+12, 'cm^3/(mol*s)'), n=-0.27, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.7e+27, 'cm^6/(mol^2*s)'), + n = -4.09, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.1, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'O=S=O': 5, 'O': 5, 'N#N': 1}, + ), + longDesc = +u""" +MA Blitz KJ Hughes MJ Pilling J Phys Chem A 107 (2003) 1971-1978 +""", +) + +entry( + index = 70, + label = "SO2 + H2O <=> VDW1", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 71, + label = "SO2 + O3 <=> SO3 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (14000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +JPL 02 upper limit Zhou (2009) +""", +) + +entry( + index = 72, + label = "SO2 + CO <=> SO + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.9e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (65900, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +GB Bacskay JC Mackie J. Phys. Chem. A 109 (2005) 2019-2025 +""", +) + +entry( + index = 73, + label = "SO2 + S <=> SO + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e-16, 'cm^3/(mol*s)'), + n = 8.21, + Ea = (9600, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Y Murakami S Onishi T Kobayashi N Fujii N Isshiki K Tsuchiya A Tezaki H Matsui J Phys Chem A 107 2003 10996-11000 +""", +) + +entry( + index = 74, + label = "SO2 + SO2 <=> SO3 + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+07, 'cm^3/(mol*s)'), + n = 2, + Ea = (75000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +L HindiyArti P GlArborg P MArshall J. Phys. Chem. A 111 (2007) 3984-3991 +""", +) + +entry( + index = 75, + label = "SO3 + H <=> SO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.4e+09, 'cm^3/(mol*s)'), + n = 1.22, + Ea = (3320, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +L HindiyArti P GlArborg P MArshall J. Phys. Chem. A 111 (2007) 3984-3991 +""", +) + +entry( + index = 76, + label = "SO3 + H <=> HOSO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (250000, 'cm^3/(mol*s)'), + n = 2.92, + Ea = (50300, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 77, + label = "SO3 + O <=> SO2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (28000, 'cm^3/(mol*s)'), + n = 2.57, + Ea = (29200, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +L HindiyArti P GlArborg P MArshall J. Phys. Chem. A 111 (2007) 3984-3991 +""", +) + +entry( + index = 78, + label = "SO3 + OH <=> SO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (48000, 'cm^3/(mol*s)'), + n = 2.46, + Ea = (27250, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +L HindiyArti P GlArborg P MArshall J. Phys. Chem. A 111 (2007) 3984-3991 +""", +) + +entry( + index = 79, + label = "SO3 + S <=> SO + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 80, + label = "HSO + H <=> SO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Rasmussen CL GlArborg P MArshall P Proc Combust Inst 2007, 31, 339-347 est +""", +) + +entry( + index = 81, + label = "HSO + H <=> HOS + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (4000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 82, + label = "HSO + H <=> HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+20, 'cm^3/(mol*s)'), + n = -3.14, + Ea = (920, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 83, + label = "HSO + H <=> SH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e+19, 'cm^3/(mol*s)'), + n = -1.86, + Ea = (1560, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 84, + label = "HSO + H <=> S + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+09, 'cm^3/(mol*s)'), + n = 1.37, + Ea = (-340, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 85, + label = "HSO + H <=> H2SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+17, 'cm^3/(mol*s)'), + n = -2.47, + Ea = (50, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 86, + label = "HSO + O <=> HSO2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.1e+19, 'cm^6/(mol^2*s)'), + n = -1.73, + Ea = (-50, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 87, + label = "HSO + O <=> SO2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.5e+14, 'cm^3/(mol*s)'), + n = -0.4, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 88, + label = "HSO + O <=> HOSO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (6.9e+19, 'cm^6/(mol^2*s)'), + n = -1.61, + Ea = (1590, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 89, + label = "HSO + O <=> HOS + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.8e+08, 'cm^3/(mol*s)'), + n = 1.02, + Ea = (5340, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 90, + label = "HSO + O <=> OH + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+13, 'cm^3/(mol*s)'), + n = 0.15, + Ea = (300, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 91, + label = "HSO + OH <=> HOSHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.2e+28, 'cm^3/(mol*s)'), + n = -5.44, + Ea = (3170, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 92, + label = "HSO + OH <=> HOSO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.3e+07, 'cm^3/(mol*s)'), + n = 1.57, + Ea = (3750, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 93, + label = "HSO + OH <=> SO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+09, 'cm^3/(mol*s)'), + n = 1.03, + Ea = (470, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 94, + label = "HSO + OH <=> H2 + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 95, + label = "HSO + HO2 <=> SO + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 96, + label = "HSO + O2 <=> SO + HO2", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (640000, 'cm^3/(mol*s)'), + n = 2.627, + Ea = (19013, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Zhou TST (2009) (quArtet TS); Ea-2.5 kcal/mol (pw)', + ), + Arrhenius( + A = (29, 'cm^3/(mol*s)'), + n = 3.2, + Ea = (14529, 'cal/mol'), + T0 = (1, 'K'), + comment = 'pw (PM 2015) (doublet TS)', + ), + ], + ), +) + +entry( + index = 97, + label = "HSO + O2 <=> SO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (37, 'cm^3/(mol*s)'), + n = 2.764, + Ea = (6575, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou TST (2009) +""", +) + +entry( + index = 98, + label = "HSO + O2 <=> HSO2 + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.4e-07, 'cm^3/(mol*s)'), + n = 5.1, + Ea = (11312, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Rasmussen CL GlArborg P MArshall P Proc Combust Inst 2007, 31, 339-347 +""", +) + +entry( + index = 99, + label = "HSO + O3 <=> SH + O2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (2230, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ATKTRO04, LEEWAN94 +""", +) + +entry( + index = 100, + label = "HSO + O3 <=> HSO2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (2230, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ATKTRO04, LEEWAN94 +""", +) + +entry( + index = 101, + label = "HSO + O3 <=> SO + OH + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5, 'cm^3/(mol*s)'), + n = 3.63, + Ea = (7191, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +pw (PM 151027) +""", +) + +entry( + index = 102, + label = "HSO + HSO <=> SO + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 103, + label = "HSO + S2 <=> HSS + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (3000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 104, + label = "H + SO <=> HOS", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (3.6e+20, 'cm^6/(mol^2*s)'), + n = -1.924, + Ea = (-29, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'N#N': 0}, + ), +) + +entry( + index = 105, + label = "H + SO + N2 <=> HOS + N2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+21, 'cm^6/(mol^2*s)'), + n = -2.093, + Ea = (-72, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS Proc Combust Inst 2007, 31, 257-265 +""", +) + +entry( + index = 106, + label = "HOS <=> HSO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(5.8e+11, 'cm^3/(mol*s)'), n=0, Ea=(32722, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'N#N': 0}, + ), +) + +entry( + index = 107, + label = "HOS + N2 <=> HSO + N2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.9e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (24601, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS Proc Combust Inst 2007, 31, 257-265 +""", +) + +entry( + index = 108, + label = "HOS + H <=> H2 + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 109, + label = "HOS + O <=> OH + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 110, + label = "HOS + O <=> H + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 111, + label = "HOS + OH <=> SO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 112, + label = "HOS + OH <=> H2 + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 113, + label = "HOS + O2 <=> HO2 + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (640000, 'cm^3/(mol*s)'), + n = 2.627, + Ea = (19013, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 114, + label = "HOS + O2 <=> SO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (37, 'cm^3/(mol*s)'), + n = 2.764, + Ea = (6575, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 115, + label = "HOS + HO2 <=> SO + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 116, + label = "HOS + HOS <=> SO + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 117, + label = "HOS + S2 <=> HSS + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 118, + label = "HOS + S2 <=> S3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (13000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 119, + label = "HSOH <=> SH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+39, 's^-1'), + n = -8.75, + Ea = (75200, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 120, + label = "HSOH <=> S + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.8e+29, 's^-1'), + n = -5.6, + Ea = (54500, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 121, + label = "HSOH <=> H2S + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.8e+16, 's^-1'), + n = -3.4, + Ea = (86500, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 122, + label = "HSOH + HO2 <=> HSO + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 123, + label = "HSOH + HO2 <=> HOS + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 124, + label = "HSOH + O2 <=> HSO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (26000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 125, + label = "HSOH + O2 <=> HOS + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (30000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 126, + label = "HSOH + O <=> HSO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 127, + label = "HSOH + O <=> HOS + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 128, + label = "HSOH + H <=> HSO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 129, + label = "HSOH + H <=> HOS + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 130, + label = "HSOH + OH <=> HSO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 131, + label = "HSOH + OH <=> HOS + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 132, + label = "HOSO <=> OH + SO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(9.9e+21, 's^-1'), n=-2.54, Ea=(75891, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.2e+46, 'cm^3/(mol*s)'), + n = -9.02, + Ea = (52953, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.95, + T3 = (2989, 'K'), + T1 = (1.1, 'K'), + efficiencies = {}, + ), + longDesc = +u""" +Hughes KJ Blitz MA Pilling MJ Robertson SH Proc Combust Inst 2002, 29, 2431-2437 +""", +) + +entry( + index = 133, + label = "HOSO <=> HSO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1e+09, 's^-1'), n=1.03, Ea=(50000, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.7e+35, 'cm^3/(mol*s)'), + n = -5.64, + Ea = (55400, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.4, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1}, + ), + longDesc = +u""" +A Goumri J-DR Rocha D Laakso CE Smith P MArshall J. Phys. Chem. A 103 (1999) 11328-11335 +""", +) + +entry( + index = 134, + label = "HOSO <=> O + HOS", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (2.5e+30, 'cm^3/(mol*s)'), + n = -4.8, + Ea = (119000, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 135, + label = "HOSO + H <=> SO2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+07, 'cm^3/(mol*s)'), + n = 1.72, + Ea = (-1286, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +X Hu P MArshall, poster presented at the 18th International Symposium on Gas Kinetics, Bristol, UK, August, 7-12, 2004 +""", +) + +entry( + index = 136, + label = "HOSO + H <=> SO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +X Hu P MArshall, poster presented at the 18th International Symposium on Gas Kinetics, Bristol, UK, August, 7-12, 2004 +Original reaction was HOSO + H <=> SO(S) + H2O +""", +) + +entry( + index = 137, + label = "HOSO + O <=> SO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 138, + label = "HOSO + OH <=> SO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Rasmussen CL GlArborg P MArshall P Proc Combust Inst 2007, 31, 339-347 est +""", +) + +entry( + index = 139, + label = "HOSO + HO2 <=> SO2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 140, + label = "HOSO + O2 <=> HO2 + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (96, 'cm^3/(mol*s)'), + n = 2.355, + Ea = (-10130, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +(T>400K) +Rasmussen CL GlArborg P MArshall P Proc Combust Inst 2007, 31, 339-347 +""", +) + +entry( + index = 141, + label = "HOSO + SH <=> SO2 + H2S", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 142, + label = "HOSO + S <=> SO2 + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 143, + label = "HOSO + SO <=> SO2 + HSO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 144, + label = "HOSO + SO <=> SO2 + HOS", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 145, + label = "HOSO + HSO <=> SO2 + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 146, + label = "HOSO + HOS <=> SO2 + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 147, + label = "HOSO + HSS <=> SO2 + HSSH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 148, + label = "HOSO + S2 <=> SO2 + HSS", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 149, + label = "HSO2 + H <=> SO2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+12, 'cm^3/(mol*s)'), + n = 0.46, + Ea = (-262, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +X Hu P MArshall, poster presented at the 18th International Symposium on Gas Kinetics, Bristol, UK, August, 7-12, 2004 +""", +) + +entry( + index = 150, + label = "HSO2 + O <=> SO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 151, + label = "HSO2 + OH <=> SO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 152, + label = "HSO2 + HO2 <=> SO2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 153, + label = "HSO2 + O2 <=> HO2 + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 3.2, + Ea = (-235, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Rasmussen CL GlArborg P MArshall P Proc Combust Inst 2007, 31, 339-347 +""", +) + +entry( + index = 154, + label = "HSO2 + O3 <=> SO2 + OH + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +est +""", +) + +entry( + index = 155, + label = "HSO2 + SH <=> SO2 + H2S", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 156, + label = "HSO2 + S <=> SO2 + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 157, + label = "HSO2 + SO <=> SO2 + HSO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 158, + label = "HSO2 + SO <=> SO2 + HOS", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 159, + label = "HSO2 + HSO <=> SO2 + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 160, + label = "HSO2 + HSS <=> SO2 + HSSH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 161, + label = "HSO2 + S2 <=> SO2 + HSS", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 162, + label = "SH + O2 <=> HSOO", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius( + A = (8.7e+14, 'cm^3/(mol*s)'), + n = -0.26, + Ea = (298, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (3.1e+19, 'cm^6/(mol^2*s)'), + n = -2.01, + Ea = (20, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +A. Goumri, J.-D.R. Rocha, D. Laakso, C.E. Smith, P. MArshall, J. Phys. Chem. A 1999, 103, 11328-11335. +""", +) + +entry( + index = 163, + label = "HSOO <=> HSO + O", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(2e+19, 's^-1'), n=-1.07, Ea=(28374, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (9.3e+34, 'cm^3/(mol*s)'), + n = -5.87, + Ea = (30957, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +A. Goumri, J.-D.R. Rocha, D. Laakso, C.E. Smith, P. MArshall, J. Phys. Chem. A 1999, 103, 11328-11335. +""", +) + +entry( + index = 164, + label = "H2SO <=> H2S + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e+28, 's^-1'), + n = -6.66, + Ea = (71700, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 165, + label = "HOSHO <=> HOSO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.4e+30, 's^-1'), + n = -5.89, + Ea = (73800, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 166, + label = "HOSHO <=> SO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+24, 's^-1'), + n = -3.59, + Ea = (59500, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 167, + label = "HOSHO + H <=> HOSO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 168, + label = "HOSHO + O <=> HOSO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 169, + label = "HOSHO + OH <=> HOSO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 170, + label = "HOSO2 <=> HOSO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.4e+18, 's^-1'), + n = -2.34, + Ea = (106300, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 171, + label = "HOSO2 <=> SO3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+18, 's^-1'), + n = -2.91, + Ea = (54900, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 172, + label = "HOSO2 + H <=> SO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 173, + label = "HOSO2 + O <=> SO3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 174, + label = "HOSO2 + OH <=> SO3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 175, + label = "HOSO2 + O2 <=> HO2 + SO3", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (656, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Atkinson R Baulch DL Cox RA Crowley JN Hampson RF Hynes RG Jenkin ME Rossi MJ Troe J Atmos Chem Phys 2004 4 1461-1738.! +""", +) + +entry( + index = 176, + label = "HOSO2 + S <=> SH + SO3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 177, + label = "SH + SH <=> HSSH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (9e+11, 'cm^3/(mol*s)'), + n = 0.155, + Ea = (-1432, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.329e+31, 'cm^6/(mol^2*s)'), + n = -4.943, + Ea = (1998, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (254, 'K'), + T1 = (2373, 'K'), + efficiencies = {}, + ), + longDesc = +u""" +A-factor reduced +CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247 +""", +) + +entry( + index = 178, + label = "H2S + S <=> HSSH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (6.4e+07, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (-478, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.4e+21, 'cm^6/(mol^2*s)'), + n = -1.612, + Ea = (1670, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5, + T3 = (726, 'K'), + T1 = (726, 'K'), + efficiencies = {'N#N': 1.3}, + ), + longDesc = +u""" +CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247 +""", +) + +entry( + index = 179, + label = "HSSH + H <=> HSS + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+07, 'cm^3/(mol*s)'), + n = 1.933, + Ea = (-1408, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +""", +) + +entry( + index = 180, + label = "HSSH + H <=> H2S + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.7e+08, 'cm^3/(mol*s)'), + n = 1.724, + Ea = (467, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +""", +) + +entry( + index = 181, + label = "HSSH + O <=> HSS + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 182, + label = "HSSH + O <=> HSO + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 183, + label = "HSSH + OH <=> HSS + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 184, + label = "HSSH + HO2 <=> HSS + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 185, + label = "HSSH + O2 <=> HSS + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (26000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 186, + label = "HSSH + S <=> HSS + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.9e+06, 'cm^3/(mol*s)'), + n = 2.31, + Ea = (1204, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +""", +) + +entry( + index = 187, + label = "HSSH + SH <=> HSS + H2S", + degeneracy = 1, + kinetics = Arrhenius( + A = (6400, 'cm^3/(mol*s)'), + n = 2.98, + Ea = (-1480, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +""", +) + +entry( + index = 188, + label = "HSSH + SO <=> HSS + HSO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (15000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 189, + label = "HSSH + SO <=> HSS + HOS", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (19000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 190, + label = "HSSH + HSO <=> HSS + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (2000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 191, + label = "HSSH + HOS <=> HSS + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (2000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 192, + label = "S2 + H <=> HSS", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.2e+25, 'cm^6/(mol^2*s)'), + n = -2.84, + Ea = (1665, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'S': 1.1, '[Ar]': 0.88}, + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +""", +) + +entry( + index = 193, + label = "HSS + H <=> SH + SH", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.7e+07, 'cm^3/(mol*s)'), + n = 1.62, + Ea = (-1030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+18, 'cm^3/(mol*s)'), + n = -0.983, + Ea = (261, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002\nCR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247', + ), + ], + ), +) + +entry( + index = 194, + label = "HSS + H <=> H2 + S2", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+08, 'cm^3/(mol*s)'), n=1.75, Ea=(-877, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.9e+16, 'cm^3/(mol*s)'), + n = -0.894, + Ea = (-56, 'cal/mol'), + T0 = (1, 'K'), + comment = 'CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247', + ), + ], + ), +) + +entry( + index = 195, + label = "HSS + H <=> H2S + S", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.5e+08, 'cm^3/(mol*s)'), + n = 1.551, + Ea = (2259, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.2e+18, 'cm^3/(mol*s)'), + n = -1.563, + Ea = (472, 'cal/mol'), + T0 = (1, 'K'), + comment = 'CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247', + ), + ], + ), +) + +entry( + index = 196, + label = "HSS + O <=> S2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 197, + label = "HSS + O <=> SH + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 198, + label = "HSS + OH <=> S2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 199, + label = "HSS + HO2 <=> S2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 200, + label = "HSS + O2 <=> HSSO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (26000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 201, + label = "HSS + O2 <=> S2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (84, 'cm^3/(mol*s)'), + n = 2.95, + Ea = (7071, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +pw (PM 2015) +""", +) + +entry( + index = 202, + label = "HSS + O2 <=> HSO + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6600, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (7071, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou (Molina Sendt TST) (2009) +""", +) + +entry( + index = 203, + label = "HSS + S <=> S2 + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+06, 'cm^3/(mol*s)'), + n = 2.2, + Ea = (-600, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +""", +) + +entry( + index = 204, + label = "HSS + SH <=> H2S + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6300, 'cm^3/(mol*s)'), + n = 3.05, + Ea = (-1105, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +""", +) + +entry( + index = 205, + label = "HSS + SO <=> S3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (14900, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 206, + label = "HSS + SO3 <=> HSSO + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (10000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 207, + label = "HSS + HSO <=> HSSO + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 208, + label = "HSS + HSO <=> S2 + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 209, + label = "HSS + HOS <=> S2 + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 210, + label = "HSS + HSS <=> HSSH + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.6, 'cm^3/(mol*s)'), + n = 3.37, + Ea = (-1672, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +""", +) + +entry( + index = 211, + label = "S + S <=> S2", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(1.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(-825, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(7.2e+14, 'cm^6/(mol^2*s)'), n=0, Ea=(-408, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" +Du, S.Y.; Francisco, J.S.; Shepler, B.C.; Peterson, K.A. J. Chem. Phys. 128 204306 2008 +""", +) + +entry( + index = 212, + label = "S2 + O <=> S2O", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.9e+21, 'cm^6/(mol^2*s)'), n=-2.8, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" +Zhou (2009) est O+O+M +""", +) + +entry( + index = 213, + label = "S2 + O <=> SO + S", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+11, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (-231, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou TST (2009) +Singleton DL Cvetanovic RJ JPCRD 17:1377 1988 7.0E12 0 0 +""", +) + +entry( + index = 214, + label = "S2 + O2 <=> S2O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (17000, 'cm^3/(mol*s)'), + n = 2.539, + Ea = (34376, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou TST (2009) +""", +) + +entry( + index = 215, + label = "S2 + O2 <=> SO + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3003, 'cm^3/(mol*s)'), + n = 2.453, + Ea = (30440, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou TST (2009) +""", +) + +entry( + index = 216, + label = "S2 + S <=> S3", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+15, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 217, + label = "S2 + S2 <=> S4", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+15, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 218, + label = "S2O + H <=> HSSO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (6.4e+22, 'cm^6/(mol^2*s)'), + n = -2.591, + Ea = (287, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou (2009) est HSO+M +""", +) + +entry( + index = 219, + label = "S2O + H <=> OH + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 220, + label = "S2O + O <=> SO + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.3e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Singleton DL Cvetanovic RJ JPCRD 17:1377 1988 +S2O+OH=S2+HO2 1.0E13 0.000 40000 ! +Zhou est (2009) +""", +) + +entry( + index = 221, + label = "S2O + S <=> SO + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 222, + label = "S2O + SH <=> HSO + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 223, + label = "S2O + SH <=> HSS + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 224, + label = "S2O + SH <=> S3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (21450, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 225, + label = "S2O + SO2 <=> S2 + SO3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (20000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 226, + label = "S2O + HSO2 <=> HSSO + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (32000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +S2O+S2=S3+SO 1.0E14 0.000 18000 ! +Zhou est (2009) +""", +) + +entry( + index = 227, + label = "S2O + S2O <=> S3 + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (2600, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 228, + label = "HSSO + H <=> S2O + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 229, + label = "HSSO + H <=> HSS + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 230, + label = "HSSO + O <=> S2O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 231, + label = "HSSO + O <=> SH + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 232, + label = "HSSO + OH <=> S2O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 233, + label = "HSSO + OH <=> HSS + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (27000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 234, + label = "HSSO + HO2 <=> S2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 235, + label = "HSSO + S <=> HSS + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 236, + label = "HSSO + S <=> S2O + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 237, + label = "HSSO + SH <=> S2O + H2S", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 238, + label = "HSSO + HSS <=> S2O + HSSH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 239, + label = "HSSO + S2 <=> S2O + HSS", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 240, + label = "SO2 + S <=> SSO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(1689, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.9e+28, 'cm^6/(mol^2*s)'), + n = -3.58, + Ea = (5206, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.43, + T3 = (371, 'K'), + T1 = (7442, 'K'), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1}, + ), + longDesc = +u""" +est 10 x SO2+O+M +SSO2+M=S+SO2+M 1.0E15 0.000 30000 ! +Zhou est (2009) +""", +) + +entry( + index = 241, + label = "SSO2 + H <=> SH + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +est pw +""", +) + +entry( + index = 242, + label = "SSO2 + O <=> SO + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +est pw +""", +) + +entry( + index = 243, + label = "SSO2 + OH <=> HOS + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +est pw +""", +) + +entry( + index = 244, + label = "SSO2 + S <=> S2 + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 245, + label = "SO + SO <=> OSSO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (3.2e+32, 'cm^6/(mol^2*s)'), + n = -5.75, + Ea = (3044, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou TST (2009) +""", +) + +entry( + index = 246, + label = "OSSO + H <=> OH + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 247, + label = "OSSO + H <=> SO + HSO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 248, + label = "OSSO + H <=> SO + HOS", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 249, + label = "OSSO + H <=> HO2 + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (12570, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 250, + label = "OSSO + O <=> SO + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 251, + label = "OSSO + O <=> O2 + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 252, + label = "OSSO + OH <=> HO2 + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (11350, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 253, + label = "OSSO + OH <=> HOSO + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 254, + label = "OSSO + SO <=> SO2 + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 255, + label = "OSSO + S <=> S2O + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 256, + label = "OSSO + S <=> S2 + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 257, + label = "OSSO + SH <=> HSO + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 258, + label = "OSSO + S2 <=> S2O + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 259, + label = "HSSO2 <=> SH + SO2", + degeneracy = 1, + duplicate = True, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1e+17, 'cm^3/(mol*s)'), n=0, Ea=(3000, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 260, + label = "HSSO2 <=> S2O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 's^-1'), + n = 0, + Ea = (33700, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 261, + label = "H2S2O2 + H2O <=> H2S + VDW1", + degeneracy = 1, + kinetics = Arrhenius( + A = (390000, 'cm^3/(mol*s)'), + n = 1.66, + Ea = (3740, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS J PHYS CHEM A 109 8180-8186 2005 +""", +) + +entry( + index = 262, + label = "H2S2O2 + H2O <=> H2O + H2O + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (360000, 'cm^3/(mol*s)'), + n = 1.562, + Ea = (14290, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS J PHYS CHEM A 109 8180-8186 2005 +""", +) + +entry( + index = 263, + label = "H2S2O2 + SH <=> HSSH + HOSO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS J PHYS CHEM A 109 8180-8186 2005 +""", +) + +entry( + index = 264, + label = "S3 + H2O <=> HSSSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (25000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 265, + label = "S3 + S2 <=> S5", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+15, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 266, + label = "S3 + S3 <=> S6", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+15, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 267, + label = "S3 + S2O <=> S4 + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 268, + label = "S3 + S4 <=> S7", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+15, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 269, + label = "S4 + S4 <=> S8", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+15, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou est (2009) +""", +) + diff --git a/input/kinetics/libraries/Sulfur/GlarborgMarshall/dictionary.txt b/input/kinetics/libraries/Sulfur/GlarborgMarshall/dictionary.txt new file mode 100644 index 0000000000..968aba53ae --- /dev/null +++ b/input/kinetics/libraries/Sulfur/GlarborgMarshall/dictionary.txt @@ -0,0 +1,184 @@ +S3 +1 S u0 p3 c-1 {2,S} +2 S u0 p1 c+1 {1,S} {3,D} +3 S u0 p2 c0 {2,D} + +S2 +1 S u0 p2 c0 {2,D} +2 S u0 p2 c0 {1,D} + +HSOH +1 S u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HOS +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +S +multiplicity 3 +1 S u2 p2 c0 + +HOCO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u1 p0 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +OCS +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 S u0 p2 c0 {1,D} + +O3 +1 O u0 p1 c+1 {2,S} {3,D} +2 O u0 p3 c-1 {1,S} +3 O u0 p2 c0 {1,D} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +S2O +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 S u0 p2 c0 {1,D} + +SO2 +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HSSH +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HOSO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +HSO2 +multiplicity 2 +1 S u1 p0 c0 {2,S} {3,D} {4,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} + +OCS2 +1 C u0 p0 c0 {2,D} {3,D} +2 S u0 p1 c0 {1,D} {4,D} +3 O u0 p2 c0 {1,D} +4 S u0 p2 c0 {2,D} + +HOSHO +1 S u0 p1 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +O +multiplicity 3 +1 O u2 p2 c0 + +HSS +multiplicity 2 +1 S u1 p1 c0 {2,D} {3,S} +2 S u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} + +SO3 +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +HSO +multiplicity 2 +1 S u1 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2SO +1 S u0 p1 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H2S +1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +SH +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +SO +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +HOSO2 +multiplicity 2 +1 S u1 p0 c0 {2,S} {3,D} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py new file mode 100644 index 0000000000..d9f716c71f --- /dev/null +++ b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py @@ -0,0 +1,2040 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Sulfur/GlarborgMarshall" +shortDesc = u"" +longDesc = u""" +OCS chemistry + +Taken from: +Oxidation of Reduced S Species: Carbonyl Sulfide +Peter Glarborg, Paul Marshall +International Journal of Chemical Kinetics, 45(7) (2013) 429-439 +DOI: 10.1002/kin.20778 +""" + +entry( + index = 1, + label = "OCS <=> CO + S", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(61400, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" +OYAMAT94 +""", +) + +entry( + index = 2, + label = "OCS + H <=> CO + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+11, 'cm^3/(mol*s)'), + n = 1.022, + Ea = (5584, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +SAHSHA12 +""", +) + +entry( + index = 3, + label = "OCS + O <=> CO + SO", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.7e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (5200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'SINCVE88 (ktot)', + ), + Arrhenius( + A = (-2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7385, 'cal/mol'), + T0 = (1, 'K'), + comment = 'pw', + ), + ], + ), +) + +entry( + index = 4, + label = "OCS + O <=> CO2 + S", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7385, 'cal/mol'), + T0 = (1, 'K'), + comment = 'pw', + ), + longDesc = +u""" +pw +""", +) + +entry( + index = 5, + label = "OCS + OH <=> CO2 + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.6e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (16040, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +SAHSHA12 (fit graph) +""", +) + +entry( + index = 6, + label = "OCS + O2 <=> CO + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (32000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +estimated kinetics +""", +) + +entry( + index = 7, + label = "OCS + S <=> CO + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (40000, 'cm^3/(mol*s)'), + n = 2.57, + Ea = (2345, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +LULIN06 +""", +) + +entry( + index = 8, + label = "OCS + S <=> OCS2", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.4e+34, 'cm^3/(mol*s)'), + n = -8.22, + Ea = (9476, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.7e+31, 'cm^3/(mol*s)'), + n = -6.98, + Ea = (8357, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + longDesc = +u""" +0.66 atm LULIN06 +""", +) + +entry( + index = 9, + label = "OCS2 + O <=> OCS + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +estimated kinetics +""", +) + +entry( + index = 10, + label = "OCS2 + S <=> OCS + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +LULIN06 +""", +) + +entry( + index = 11, + label = "OCS + SO <=> S2O + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (37700, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +see text +""", +) + +entry( + index = 12, + label = "S2 + O2 <=> S2O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (17000, 'cm^3/(mol*s)'), + n = 2.539, + Ea = (34376, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Ryan Zhou/Haynes G3 barrier +""", +) + +entry( + index = 13, + label = "S2O + O <=> SO + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.3e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Ryan Zhou/Haynes BSH NIST +""", +) + +entry( + index = 36, + label = "O2 + O <=> O3", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(5.6e+20, 'cm^6/(mol^2*s)'), n=-2.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" +ATKTRO04 +""", +) + +entry( + index = 37, + label = "O3 + O <=> O2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.8e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (4100, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ATKTRO04 +""", +) + +entry( + index = 38, + label = "O3 + OH <=> O2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ATKTRO04 +""", +) + +entry( + index = 39, + label = "O3 + HO2 <=> O2 + O2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00058, 'cm^3/(mol*s)'), + n = 4.57, + Ea = (-1377, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ATKTRO04 +""", +) + +entry( + index = 47, + label = "H2S <=> S + H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.6e+24, 'cm^3/(mol*s)'), + n = -2.613, + Ea = (89100, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1.5}, + ), + longDesc = +u""" +ALZ/GLA01 SHI/MAT98 +""", +) + +entry( + index = 48, + label = "H2S + H <=> SH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e+07, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (904, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +PEN/MAR99 +""", +) + +entry( + index = 49, + label = "H2S + O <=> SH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.5e+07, 'cm^3/(mol*s)'), + n = 1.75, + Ea = (2900, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 GOU/MAR95 +""", +) + +entry( + index = 50, + label = "H2S + OH <=> SH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.7e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 TYN/RAV91 +""", +) + +entry( + index = 51, + label = "H2S + O2 <=> SH + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (280000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (38200, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +MON/HAY05 +""", +) + +entry( + index = 52, + label = "H2S + S <=> SH + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7400, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 SHI/MAT96 +""", +) + +entry( + index = 53, + label = "H2S + SO2 <=> S2O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+06, 'cm^3/(mol*s)'), + n = 1.857, + Ea = (37740, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +* SEN/HAY05 +""", +) + +entry( + index = 54, + label = "H2S + S2O <=> S3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8e+07, 'cm^3/(mol*s)'), + n = 1.506, + Ea = (33910, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +* SEN/HAY05 +""", +) + +entry( + index = 55, + label = "S + H <=> SH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(6.2e+16, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" +SEN/HAY02 estimated kinetics +""", +) + +entry( + index = 56, + label = "S + H2 <=> SH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (19300, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 SHI/MAT98 +""", +) + +entry( + index = 57, + label = "SH + O <=> H + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.3e+11, 'cm^3/(mol*s)'), + n = 0.724, + Ea = (-1027, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +* SEN/HAY07 +""", +) + +entry( + index = 58, + label = "SH + O <=> S + OH", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.8e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.3e+06, 'cm^3/(mol*s)'), + n = 2.103, + Ea = (3583, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + longDesc = +u""" +* SEN/HAY07 +""", +) + +entry( + index = 59, + label = "SH + OH <=> S + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 GLA/BOZ96 +""", +) + +entry( + index = 60, + label = "SH + HO2 <=> HSO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 GLA/BOZ96 +""", +) + +entry( + index = 61, + label = "SH + O2 <=> HSO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.9e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (17925, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 TSU/MAT97 +""", +) + +entry( + index = 62, + label = "SH + O2 <=> HSO2", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=-0.26, Ea=(298, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.3e+14, 'cm^6/(mol^2*s)'), + n = -0.201, + Ea = (20, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +GOU/MAR05 +""", +) + +entry( + index = 63, + label = "SH + SH <=> S2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 estimated kinetics +""", +) + +entry( + index = 64, + label = "SH + S <=> S2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 estimated kinetics +""", +) + +entry( + index = 65, + label = "S + OH <=> H + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+13, 'cm^3/(mol*s)'), + n = 0.191, + Ea = (-1361, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +* SEN/HAY07 +""", +) + +entry( + index = 66, + label = "S + O2 <=> SO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (540000, 'cm^3/(mol*s)'), + n = 2.11, + Ea = (-1450, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +LU/LIN04 +""", +) + +entry( + index = 67, + label = "SO <=> S + O", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4e+14, 'cm^3/(mol*s)'), n=0, Ea=(107000, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" +ALZ/GLA01 PLA/TRO84 +""", +) + +entry( + index = 68, + label = "SO + H <=> HSO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+20, 'cm^6/(mol^2*s)'), + n = -1.31, + Ea = (662, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1.5}, + ), + longDesc = +u""" +PM ab initio +""", +) + +entry( + index = 69, + label = "SO + O <=> SO2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (4.1e+22, 'cm^6/(mol^2*s)'), + n = -2.17, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1.5}, + ), + longDesc = +u""" +LULIN03 +""", +) + +entry( + index = 70, + label = "SO + OH <=> SO2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+17, 'cm^3/(mol*s)'), + n = -1.35, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 BLI/PIL00 +""", +) + +entry( + index = 71, + label = "SO + OH <=> HOSO", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(1.6e+12, 'cm^3/(mol*s)'), n=0.5, Ea=(-400, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (9.5e+27, 'cm^6/(mol^2*s)'), + n = -3.48, + Ea = (970, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1.5}, + ), + longDesc = +u""" +ALZ/GLA01 GOU/MAR99 +""", +) + +entry( + index = 72, + label = "SO + HO2 <=> SO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3655, 'cm^3/(mol*s)'), + n = 2.42, + Ea = (7660, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 +""", +) + +entry( + index = 73, + label = "SO + O2 <=> SO2 + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7600, 'cm^3/(mol*s)'), + n = 2.37, + Ea = (2970, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 TSU/MAT97 +""", +) + +#entry( +# index = 74, +# label = "SO(S) <=> SO", +# degeneracy = 1, +# kinetics = ThirdBody( +# arrheniusLow = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +# efficiencies = {}, +# ), +# longDesc = +#u""" +#RAS/MAR07 +#""", +#) + +#entry( +# index = 75, +# label = "SO(S) + O2 <=> SO2 + O", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (1e+13, 'cm^3/(mol*s)'), +# n = 0, +# Ea = (0, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# longDesc = +#u""" +#RAS/MAR07 +#""", +#) + +entry( + index = 76, + label = "SO2 + H <=> HSO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.3e+08, 'cm^3/(mol*s)'), + n = 1.59, + Ea = (2470, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.4e+31, 'cm^6/(mol^2*s)'), + n = -5.19, + Ea = (4510, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.39, + T3 = (167, 'K'), + T1 = (2191, 'K'), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1}, + ), + longDesc = +u""" +RAS/MAR07 BLI/ROB05 +""", +) + +entry( + index = 77, + label = "SO2 + H <=> HOSO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (2.4e+08, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (7340, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.8e+37, 'cm^6/(mol^2*s)'), + n = -6.14, + Ea = (11070, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.283, + T3 = (272, 'K'), + T1 = (3995, 'K'), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1}, + ), + longDesc = +u""" +RAS/MAR07 BLI/ROB05 +""", +) + +entry( + index = 78, + label = "SO2 + O <=> SO3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(1689, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.4e+27, 'cm^6/(mol^2*s)'), + n = -3.6, + Ea = (5186, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.442, + T3 = (316, 'K'), + T1 = (7442, 'K'), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 0}, + ), + longDesc = +u""" +HIN/MAR06 NAI/MAR04 (Ar) +""", +) + +entry( + index = 79, + label = "SO2 + O + N2 <=> SO3 + N2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.7e+11, 'cm^6/(mol^2*s)'), n=0, Ea=(1689, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.9e+27, 'cm^9/(mol^3*s)'), + n = -3.58, + Ea = (5206, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.43, + T3 = (371, 'K'), + T1 = (7442, 'K'), + efficiencies = {}, + ), + longDesc = +u""" +HIN/MAR06 YIL/MAR05 +""", +) + +entry( + index = 80, + label = "SO2 + OH <=> HOSO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(5.7e+12, 'cm^3/(mol*s)'), n=-0.27, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.7e+27, 'cm^6/(mol^2*s)'), + n = -4.09, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.1, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'O=S=O': 5, 'O': 5, 'N#N': 1}, + ), + longDesc = +u""" +HIN/MAR06 BLI/PIL03 +""", +) + +entry( + index = 81, + label = "SO2 + OH <=> HOSO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.9e+08, 'cm^3/(mol*s)'), + n = 1.89, + Ea = (76000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 82, + label = "SO2 + CO <=> SO + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.9e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (65900, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 BAC/MAC05 +""", +) + +entry( + index = 83, + label = "SO2 + S <=> SO + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e-16, 'cm^3/(mol*s)'), + n = 8.21, + Ea = (9600, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 MUR/MAT03 +""", +) + +entry( + index = 84, + label = "SO2 + SO2 <=> SO3 + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+07, 'cm^3/(mol*s)'), + n = 2, + Ea = (75000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +HIN/MAR06 estimated kinetics +""", +) + +entry( + index = 85, + label = "SO3 + H <=> SO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.4e+09, 'cm^3/(mol*s)'), + n = 1.22, + Ea = (3320, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +HIN/MAR06 +""", +) + +entry( + index = 86, + label = "SO3 + H <=> HOSO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (250000, 'cm^3/(mol*s)'), + n = 2.92, + Ea = (50300, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +HIN/MAR06 GLA/BOZ96 +""", +) + +entry( + index = 87, + label = "SO3 + O <=> SO2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (28000, 'cm^3/(mol*s)'), + n = 2.57, + Ea = (29200, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +HIN/MAR06 +""", +) + +entry( + index = 88, + label = "SO3 + OH <=> SO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (48000, 'cm^3/(mol*s)'), + n = 2.46, + Ea = (27250, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +HIN/MAR06 +""", +) + +entry( + index = 89, + label = "HSO <=> HOS", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(5.8e+11, 'cm^3/(mol*s)'), n=0, Ea=(32720, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'N#N': 0}, + ), + longDesc = +u""" +SEN/HAY07 (Ar) +""", +) + +entry( + index = 90, + label = "HSO + N2 <=> HOS + N2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.9e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (24600, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +SEN/HAY07 +""", +) + +#entry( +# index = 91, +# label = "HSO + H <=> SO(S) + H2", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (1e+13, 'cm^3/(mol*s)'), +# n = 0, +# Ea = (0, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# longDesc = +#u""" +#RAS/MAR07 estimated kinetics (UL?) +#""", +#) + +#entry( +# index = 92, +# label = "HSO + OH <=> SO(S) + H2O", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (1e+13, 'cm^3/(mol*s)'), +# n = 0, +# Ea = (0, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# longDesc = +#u""" +#RAS/MAR07 estimated kinetics (UL?) +#""", +#) + +entry( + index = 93, + label = "HSO + H <=> HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+20, 'cm^3/(mol*s)'), + n = -3.14, + Ea = (920, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 94, + label = "HSO + H <=> SH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e+19, 'cm^3/(mol*s)'), + n = -1.86, + Ea = (1560, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 95, + label = "HSO + H <=> S + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+09, 'cm^3/(mol*s)'), + n = 1.37, + Ea = (-340, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 96, + label = "HSO + H <=> H2SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+17, 'cm^3/(mol*s)'), + n = -2.47, + Ea = (50, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 97, + label = "HSO + H <=> H2S + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+06, 'cm^3/(mol*s)'), + n = 1.03, + Ea = (10400, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 98, + label = "HSO + H <=> SO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 estimated kinetics +""", +) + +entry( + index = 99, + label = "HSO + O <=> HSO2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.1e+19, 'cm^6/(mol^2*s)'), + n = -1.73, + Ea = (-50, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 100, + label = "HSO + O <=> SO2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.5e+14, 'cm^3/(mol*s)'), + n = -0.4, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 101, + label = "HSO + O <=> HOSO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (6.9e+19, 'cm^6/(mol^2*s)'), + n = -1.61, + Ea = (1590, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 102, + label = "HSO + O <=> O + HOS", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.8e+08, 'cm^3/(mol*s)'), + n = 1.02, + Ea = (5340, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 103, + label = "HSO + O <=> OH + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+13, 'cm^3/(mol*s)'), + n = 0.15, + Ea = (300, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 104, + label = "HSO + OH <=> HOSHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.2e+28, 'cm^3/(mol*s)'), + n = -5.44, + Ea = (3170, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 105, + label = "HSO + OH <=> HOSO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.3e+07, 'cm^3/(mol*s)'), + n = 1.57, + Ea = (3750, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 106, + label = "HSO + OH <=> SO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+09, 'cm^3/(mol*s)'), + n = 1.03, + Ea = (470, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 see reverse +""", +) + +entry( + index = 107, + label = "HSO + O2 <=> HSO2 + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.4e-07, 'cm^3/(mol*s)'), + n = 5.1, + Ea = (11312, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 +""", +) + +entry( + index = 108, + label = "HSOH <=> SH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+39, 's^-1'), + n = -8.75, + Ea = (75200, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 109, + label = "HSOH <=> S + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.8e+29, 's^-1'), + n = -5.6, + Ea = (54500, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 110, + label = "HSOH <=> H2S + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.8e+16, 's^-1'), + n = -3.4, + Ea = (86500, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 111, + label = "HOSO <=> HSO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1e+09, 's^-1'), n=1.03, Ea=(50000, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.7e+35, 'cm^3/(mol*s)'), + n = -5.64, + Ea = (55400, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.4, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1}, + ), + longDesc = +u""" +RAS/MAR07 GOU/MAR99 +""", +) + +entry( + index = 112, + label = "HOSO <=> O + HOS", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (2.5e+30, 'cm^3/(mol*s)'), + n = -4.8, + Ea = (119000, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 113, + label = "HOSO + H <=> SO2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+07, 'cm^3/(mol*s)'), + n = 1.72, + Ea = (-1286, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 HU/MAR05 +""", +) + +entry( + index = 114, + label = "HOSO + H <=> SO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 HU/MAR05 +Original reaction: HOSO + H <=> SO(S) + H2O +""", +) + +entry( + index = 115, + label = "HOSO + OH <=> SO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 rough estimated kinetics +""", +) + +entry( + index = 116, + label = "HOSO + O2 <=> HO2 + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (96, 'cm^3/(mol*s)'), + n = 2.355, + Ea = (-10130, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 (T>400K) +""", +) + +entry( + index = 117, + label = "HSO2 + H <=> SO2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+12, 'cm^3/(mol*s)'), + n = 0.46, + Ea = (-262, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 HU/MAR05 +""", +) + +entry( + index = 118, + label = "HSO2 + OH <=> SO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 ALZ/GLA01 estimated kinetics +""", +) + +entry( + index = 119, + label = "HSO2 + O2 <=> HO2 + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 3.2, + Ea = (-235, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 ab initio +""", +) + +entry( + index = 120, + label = "H2SO <=> H2S + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e+28, 's^-1'), + n = -6.66, + Ea = (71700, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 121, + label = "HOSHO <=> HOSO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.4e+30, 's^-1'), + n = -5.89, + Ea = (73800, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 122, + label = "HOSHO <=> SO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+24, 's^-1'), + n = -3.59, + Ea = (59500, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 123, + label = "HOSHO + H <=> HOSO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 124, + label = "HOSHO + O <=> HOSO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 125, + label = "HOSHO + OH <=> HOSO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 126, + label = "HOSO2 <=> HOSO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.4e+18, 's^-1'), + n = -2.34, + Ea = (106300, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 127, + label = "HOSO2 <=> SO3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+18, 's^-1'), + n = -2.91, + Ea = (54900, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 128, + label = "HOSO2 + H <=> SO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 129, + label = "HOSO2 + O <=> SO3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 130, + label = "HOSO2 + OH <=> SO3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 GLA/BOZ96 +""", +) + +entry( + index = 131, + label = "HOSO2 + O2 <=> HO2 + SO3", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (656, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +RAS/MAR07 ATK/TRO92 +""", +) + +entry( + index = 132, + label = "S2 <=> S + S", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(77000, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" +ALZ/GLA01 HIG/MUR80 +""", +) + +entry( + index = 133, + label = "S2 + H <=> HSS", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.2e+25, 'cm^6/(mol^2*s)'), + n = -2.84, + Ea = (1665, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +SEN/HAY02 +""", +) + +entry( + index = 134, + label = "S2 + O <=> SO + S", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 SIN/CVE88 +""", +) + +entry( + index = 135, + label = "HSS + H <=> SH + SH", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.7e+07, 'cm^3/(mol*s)'), + n = 1.62, + Ea = (-1030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+13, 'cm^3/(mol*s)'), + n = 0.353, + Ea = (210, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + longDesc = +u""" +SEN/HAY02 +""", +) + +entry( + index = 136, + label = "HSS + H <=> S2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+08, 'cm^3/(mol*s)'), + n = 1.653, + Ea = (-1105, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +SEN/HAY02 +""", +) + +entry( + index = 137, + label = "HSS + H <=> H2S + S", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (6326, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +SEN/HAY02 +""", +) + +entry( + index = 138, + label = "HSS + O <=> S2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.5e+07, 'cm^3/(mol*s)'), + n = 1.75, + Ea = (2900, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 estimated kinetics h2s+o +""", +) + +entry( + index = 139, + label = "HSS + OH <=> S2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.7e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 estimated kinetics h2s+oh +""", +) + +entry( + index = 140, + label = "HSS + S <=> S2 + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+06, 'cm^3/(mol*s)'), + n = 2.2, + Ea = (-600, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +SEN/HAY02 +""", +) + +entry( + index = 141, + label = "HSS + SH <=> H2S + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6300, 'cm^3/(mol*s)'), + n = 3.05, + Ea = (-1105, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +SEN/HAY02 +""", +) + +entry( + index = 142, + label = "HSS + HSS <=> HSSH + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.6, 'cm^3/(mol*s)'), + n = 3.37, + Ea = (-1672, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +SEN/HAY02 +""", +) + +entry( + index = 143, + label = "HSSH <=> SH + SH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(6.9e+14, 'cm^3/(mol*s)'), n=1, Ea=(57030, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" +SEN/HAY02 +""", +) + +entry( + index = 144, + label = "HSSH + H <=> HSS + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+07, 'cm^3/(mol*s)'), + n = 1.933, + Ea = (-1408, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +SEN/HAY02 +""", +) + +entry( + index = 145, + label = "HSSH + H <=> H2S + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +SEN/HAY02 +""", +) + +entry( + index = 146, + label = "HSSH + O <=> HSS + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.5e+07, 'cm^3/(mol*s)'), + n = 1.75, + Ea = (2900, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 estimated kinetics h2s+o +""", +) + +entry( + index = 147, + label = "HSSH + OH <=> HSS + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.7e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ALZ/GLA01 estimated kinetics h2s+oh +""", +) + +entry( + index = 148, + label = "HSSH + S <=> HSS + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.9e+06, 'cm^3/(mol*s)'), + n = 2.31, + Ea = (1204, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +SEN/HAY02 +""", +) + +entry( + index = 149, + label = "HSSH + SH <=> HSS + H2S", + degeneracy = 1, + kinetics = Arrhenius( + A = (6400, 'cm^3/(mol*s)'), + n = 2.98, + Ea = (-1480, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +SEN/HAY02 +""", +) + diff --git a/input/kinetics/libraries/Sulfur/GlarborgNS/dictionary.txt b/input/kinetics/libraries/Sulfur/GlarborgNS/dictionary.txt new file mode 100644 index 0000000000..3117edc542 --- /dev/null +++ b/input/kinetics/libraries/Sulfur/GlarborgNS/dictionary.txt @@ -0,0 +1,80 @@ +SO +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +N +multiplicity 4 +1 N u3 p1 c0 + +S +multiplicity 3 +1 S u2 p2 c0 + +NO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +SO2 +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +NO2 +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 O u1 p2 c0 {1,S} + +SO3 +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} + +NH +multiplicity 3 +1 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +HNO +1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} + +SNO +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} + +SH +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +HSNO +1 S u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +NS +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 S u0 p2 c0 {1,D} + +O +multiplicity 3 +1 O u2 p2 c0 + +H +multiplicity 2 +1 H u1 p0 c0 + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py new file mode 100644 index 0000000000..46317cdaa9 --- /dev/null +++ b/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py @@ -0,0 +1,189 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Sulfur/GlarborgNS" +shortDesc = u"" +longDesc = u""" +Interactions between nitrogen and sulfur species in combustion + +Taken from: +Hidden interactions - Trace species governing combustion and emmision +Peter Glarborg +Proceedings of the Combustion Institute, 31 (2007) 77-98 +DOI: 10.1016/j.proci.2006.08.119 +""" + +entry( + index = 1, + label = "SO + N <=> S + NO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.0e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[265,266],rv +""", +) + +entry( + index = 2, + label = "SO2 + N <=> SO + NO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.4e+09, 'cm^3/(mol*s)'), + n = 1.00, + Ea = (6280, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Estimated as O2 + N +""", +) + +entry( + index = 3, + label = "SO2 + NO2 <=> NO + SO3", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.3e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (27000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[267] +""", +) + +entry( + index = 4, + label = "SO2 + NH <=> SO + HNO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.0e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (20000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Estimated as SO2 + O +""", +) + +entry( + index = 5, + label = "S + NO <=> SNO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.4e+13, 's^-1'), n=0.24, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.2e+15, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1870, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.22, + T3 = (7445, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + ), + longDesc = +u""" +[262] +""", +) + +entry( + index = 6, + label = "SH + NO <=> HSNO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.6e+13, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.4e+23, 'cm^3/(mol*s)'), + n = -2.50, + Ea = (-1870, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5, + T3 = (1e+30, 'K'), + T1 = (1e-30, 'K'), + T2 = (1e+30, 'K'), + ), + longDesc = +u""" +[263,268] +""", +) + +entry( + index = 7, + label = "NS + O <=> S + NO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.0e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +[265], rv +""", +) + +entry( + index = 8, + label = "SNO + H <=> SH + NO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Estimated +""", +) + +entry( + index = 9, + label = "S + HNO <=> SH + NO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Estimated +""", +) + +entry( + index = 10, + label = "SO + NH <=> NS + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.0e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +See text +""", +) + diff --git a/input/solvation/groups/abraham.py b/input/solvation/groups/abraham.py index df835ce4ad..6b35493d75 100644 --- a/input/solvation/groups/abraham.py +++ b/input/solvation/groups/abraham.py @@ -1016,7 +1016,7 @@ label = "S", group = """ -1 * [S,Ss,Sd,Sa] u0 +1 * S u0 px """, solute = SoluteData( S = 0.643, @@ -1034,10 +1034,10 @@ entry( index = 31, - label = "Ss", + label = "S2s", group = """ -1 * Ss u0 +1 * S2s u0 p2 """, solute = SoluteData( S = 0.189, @@ -1055,14 +1055,14 @@ entry( index = 32, - label = "Ss-aromatic", + label = "S2s-aromatic", group = """ -1 * Ss u0 {2,S} {5,S} -2 Cb u0 {1,S} {3,B} -3 [Cb,N3b] u0 {2,B} {4,B} -4 [Cb,N3b] u0 {3,B} {5,B} -5 Cb u0 {1,S} {4,B} +1 * S2s u0 p2 {2,S} {5,S} +2 Cb u0 {1,S} {3,B} +3 [Cb,N3b] u0 {2,B} {4,B} +4 [Cb,N3b] u0 {3,B} {5,B} +5 Cb u0 {1,S} {4,B} """, solute = SoluteData( S = 0, @@ -1080,10 +1080,10 @@ entry( index = 33, - label = "Sd", + label = "S2d", group = """ -1 * Sd u0 +1 * S2d u0 p2 """, solute = SoluteData( S = 0.618, @@ -1101,12 +1101,12 @@ entry( index = 34, - label = "Sds", + label = "S4d", group = """ -1 * Sd u0 p1 {2,S} {3,S} -2 R u0 {1,S} -3 R u0 {1,S} +1 * S4d u0 p1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} """, solute = SoluteData( S = 1.065, @@ -1121,31 +1121,31 @@ """, ) -#remove until we have hypervalent sulfur -# entry( -# index = 35, -# label = "SdsOsOdOd", -# group = -# """ -# 1 * Sd u0 {2,D} {3,D} {4,S} {5,S} -# 2 Od u0 {1,D} -# 3 Od u0 {1,D} -# 4 Os u0 {1,S} -# 5 R u0 {1,S} -# """, -# solute = SoluteData( -# S = -0.505, -# B = -0.188, -# E = 0.0, -# L = 0.0, -# A = 0.0, -# ), -# shortDesc = u"""Platts fragment 35 sulfonate""", -# longDesc = -# u""" - -# """, -# ) + +entry( + index = 35, + label = "S6dd-OdOdOR", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 Od u0 p2 {1,D} +3 Od u0 p2 {1,D} +4 Os u0 p2 {1,S} +5 R u0 {1,S} +""", + solute = SoluteData( + S = -0.505, + B = -0.188, + E = 0.0, + L = 0.0, + A = 0.0, + ), + shortDesc = u"""Platts fragment 35 sulfonate""", + longDesc = +u""" + +""", +) tree( """ @@ -1197,10 +1197,11 @@ L3: N3b L4: N3bpyr L2: S - L3: Ss - L4: Ss-aromatic - L3: Sd - L4: Sds + L3: S2s + L4: S2s-aromatic + L3: S2d + L3: S4d + L3: S6dd-OdOdOR """ ) diff --git a/input/solvation/groups/nonacentered.py b/input/solvation/groups/nonacentered.py index ed177f0e00..13b89efcd6 100644 --- a/input/solvation/groups/nonacentered.py +++ b/input/solvation/groups/nonacentered.py @@ -647,30 +647,29 @@ """, ) -#temporarily removed until multivalent Sulfur is implemented -# entry( -# index = 26, -# label = "SdOdOdN", -# group = -# """ -# 1 * Sd u0 {2,D} {3,D} {4,S} -# 2 Od u0 {1,D} -# 3 Od u0 {1,D} -# 4 N u0 {1,S} -# """, -# solute = SoluteData( -# S = -0.569, -# B = -0.446, -# E = -0.111, -# L = 0.0, -# A = 0.356, -# ), -# shortDesc = u"""Platts group 51 sulfonamide -S(O)(O)N- (and fragment 13 for A)""", -# longDesc = -# u""" - -# """, -# ) +entry( + index = 26, + label = "SdOdOdN", + group = +""" +1 * S6dd u0 {2,D} {3,D} {4,S} +2 Od u0 {1,D} +3 Od u0 {1,D} +4 N u0 {1,S} +""", + solute = SoluteData( + S = -0.569, + B = -0.446, + E = -0.111, + L = 0.0, + A = 0.356, + ), + shortDesc = u"""Platts group 51 sulfonamide -S(O)(O)N- (and fragment 13 for A)""", + longDesc = +u""" + +""", +) entry( index = 30, @@ -897,6 +896,7 @@ L3: Cd(Od)NH-arom L2: N3sCd(Od)N3sH L2: CdsNdNsNs + L2: SdOdOdN """ ) diff --git a/input/thermo/groups/group.py b/input/thermo/groups/group.py index eb4ba8f783..48906de0e0 100644 --- a/input/thermo/groups/group.py +++ b/input/thermo/groups/group.py @@ -194,11 +194,11 @@ entry( index = 1197, - label = "Cb-Ss", + label = "Cb-S2s", group = """ 1 * Cb u0 {2,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -364,13 +364,13 @@ entry( index = -1, - label = "Cb-(Cds-Cdd-Sd)", + label = "Cb-(Cds-Cdd-S2d)", group = """ 1 * Cb u0 {2,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {4,D} -4 Sd u0 {3,D} +4 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -490,7 +490,7 @@ """ 1 * Cb u0 {2,S} 2 CS u0 {1,S} {3,D} -3 Sd u0 {2,D} +3 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -632,7 +632,7 @@ """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} -3 Ss u0 {1,S} +3 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -867,14 +867,14 @@ entry( index = -1, - label = "Ct-Ct(Cds-Cdd-Sd)", + label = "Ct-Ct(Cds-Cdd-S2d)", group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} 3 Cd u0 {1,S} {4,D} 4 Cdd u0 {3,D} {5,D} -5 Sd u0 {4,D} +5 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -978,7 +978,7 @@ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} 3 CS u0 {1,S} {4,D} -4 Sd u0 {3,D} +4 S2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1059,7 +1059,7 @@ """ 1 * Cdd u0 {2,D} {3,D} 2 Od u0 {1,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1080,8 +1080,8 @@ group = """ 1 * Cdd u0 {2,D} {3,D} -2 Sd u0 {1,D} -3 Sd u0 {1,D} +2 S2d u0 {1,D} +3 S2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1195,7 +1195,7 @@ """ 1 * Cdd u0 {2,D} {3,D} 2 C u0 {1,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1217,7 +1217,7 @@ """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} """, thermo = None, shortDesc = u"""""", @@ -1234,7 +1234,7 @@ """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} """, thermo = None, shortDesc = u"""""", @@ -1246,13 +1246,13 @@ entry( index = -1, - label = "Cdd-(Cdd-Sd)Sd", + label = "Cdd-(Cdd-S2d)S2d", group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} -3 Sd u0 {1,D} -4 Sd u0 {2,D} +3 S2d u0 {1,D} +4 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -1264,12 +1264,12 @@ entry( index = -1, - label = "Cdd-(Cdd-Cd)Sd", + label = "Cdd-(Cdd-Cd)S2d", group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 C u0 {2,D} """, thermo = None, @@ -1335,14 +1335,14 @@ entry( index = -1, - label = "Cdd-(Cdd-Sd)(Cdd-Sd)", + label = "Cdd-(Cdd-S2d)(Cdd-S2d)", group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} 3 Cdd u0 {1,D} {5,D} -4 Sd u0 {2,D} -5 Sd u0 {3,D} +4 S2d u0 {2,D} +5 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -1373,13 +1373,13 @@ entry( index = -1, - label = "Cdd-(Cdd-Sd)(Cdd-Cd)", + label = "Cdd-(Cdd-S2d)(Cdd-Cd)", group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} 3 Cdd u0 {1,D} {5,D} -4 Sd u0 {2,D} +4 S2d u0 {2,D} 5 C u0 {3,D} """, thermo = None, @@ -1446,13 +1446,13 @@ entry( index = -1, - label = "Cdd-(Cdd-Sd)Cds", + label = "Cdd-(Cdd-S2d)Cds", group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} 3 Cd u0 {1,D} -4 Sd u0 {2,D} +4 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -1687,7 +1687,7 @@ """ 1 * CO u0 {2,D} {3,S} {4,S} 2 Od u0 {1,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -1735,7 +1735,7 @@ """ 1 * CO u0 {2,D} {3,S} {4,S} 2 Od u0 {1,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 Cs u0 {1,S} """, thermo = ThermoData( @@ -1759,7 +1759,7 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 Od u0 {1,D} 3 Os u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3222,14 +3222,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)HH", + label = "Cds-(Cdd-S2d)HH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -3369,15 +3369,15 @@ entry( index = -1, - label = "Cds-CdSsH", + label = "Cds-CdSH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} -3 Ss u0 {1,S} +3 S u0 {1,S} 4 H u0 {1,S} """, - thermo = None, + thermo = u'Cds-CdsSsH', shortDesc = u"""""", longDesc = u""" @@ -3392,7 +3392,7 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -3415,7 +3415,7 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = None, @@ -3428,14 +3428,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)SsH", + label = "Cds-(Cdd-S2d)SsH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -3452,7 +3452,7 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 C u0 {2,D} """, @@ -3575,8 +3575,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -3593,8 +3593,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -3611,8 +3611,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -3624,14 +3624,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)SsSs", + label = "Cds-(Cdd-S2d)SsSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -3648,8 +3648,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} """, thermo = None, @@ -3783,7 +3783,7 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)H", + label = "Cds-Cds(Cds-Cdd-S2d)H", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} @@ -3791,7 +3791,7 @@ 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} 5 H u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -3937,14 +3937,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CsH", + label = "Cds-(Cdd-S2d)CsH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -4127,14 +4127,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)H", + label = "Cds-(Cdd-S2d)(Cds-Cd)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 C u0 {3,D} """, thermo = None, @@ -4147,14 +4147,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)H", + label = "Cds-(Cdd-S2d)(Cds-Cds)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cd u0 {3,D} """, thermo = None, @@ -4167,14 +4167,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)H", + label = "Cds-(Cdd-S2d)(Cds-Cdd)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} """, thermo = None, @@ -4187,7 +4187,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)H", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)H", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -4195,8 +4195,8 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -4208,7 +4208,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)H", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)H", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -4216,7 +4216,7 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} 7 C u0 {4,D} """, thermo = None, @@ -4330,7 +4330,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)H", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)H", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -4339,7 +4339,7 @@ 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -4409,14 +4409,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CtH", + label = "Cds-(Cdd-S2d)CtH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -4484,14 +4484,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CbH", + label = "Cds-(Cdd-S2d)CbH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -4530,7 +4530,7 @@ 3 CS u0 {1,S} {6,D} 4 H u0 {1,S} 5 C u0 {2,D} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -4542,15 +4542,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SH", + label = "Cds-(Cdd-S2d)C=SH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 H u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +5 S2d u0 {2,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -4569,7 +4569,7 @@ 2 CS u0 {1,S} {5,D} 3 Cd u0 {1,D} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5316,7 +5316,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} 3 C u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5334,7 +5334,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5357,7 +5357,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Cd u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5369,13 +5369,13 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cd)Ss", + label = "Cds-Cds(Cds-Cd)S2s", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} """, thermo = None, @@ -5388,13 +5388,13 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cds)Ss", + label = "Cds-Cds(Cds-Cds)S2s", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 Cd u0 {2,D} """, thermo = None, @@ -5407,13 +5407,13 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd)Ss", + label = "Cds-Cds(Cds-Cdd)S2s", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 Cdd u0 {2,D} """, thermo = None, @@ -5426,15 +5426,15 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)Ss", + label = "Cds-Cds(Cds-Cdd-S2d)S2s", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} -5 Ss u0 {1,S} -6 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -5446,14 +5446,14 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Cd)Ss", + label = "Cds-Cds(Cds-Cdd-Cd)S2s", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} """, thermo = None, @@ -5472,7 +5472,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5490,7 +5490,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5508,7 +5508,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5520,14 +5520,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CsSs", + label = "Cds-(Cdd-S2d)CsSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -5545,7 +5545,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} """, thermo = None, @@ -5564,7 +5564,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Cd u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5576,14 +5576,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)Ss", + label = "Cds-(Cdd-S2d)(Cds-Cd)S2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} 6 C u0 {3,D} """, thermo = None, @@ -5596,14 +5596,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)Ss", + label = "Cds-(Cdd-S2d)(Cds-Cds)S2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} 6 Cd u0 {3,D} """, thermo = None, @@ -5616,14 +5616,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)Ss", + label = "Cds-(Cdd-S2d)(Cds-Cdd)S2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} """, thermo = None, @@ -5636,16 +5636,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ss", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)S2s", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Ss u0 {1,S} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +5 S2s u0 {1,S} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -5657,15 +5657,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ss", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)S2s", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Ss u0 {1,S} -6 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2d u0 {3,D} 7 C u0 {4,D} """, thermo = None, @@ -5678,13 +5678,13 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cd)Ss", + label = "Cds-(Cdd-Cd)(Cds-Cd)S2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} 6 C u0 {3,D} """, @@ -5698,13 +5698,13 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cds)Ss", + label = "Cds-(Cdd-Cd)(Cds-Cds)S2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} 6 Cd u0 {3,D} """, @@ -5718,13 +5718,13 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd)Ss", + label = "Cds-(Cdd-Cd)(Cds-Cdd)S2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} 6 Cdd u0 {3,D} """, @@ -5738,16 +5738,16 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ss", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)S2s", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -5759,14 +5759,14 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ss", + label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)S2s", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} """, @@ -5786,7 +5786,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5798,14 +5798,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CtSs", + label = "Cds-(Cdd-S2d)CtSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -5823,7 +5823,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} """, thermo = None, @@ -5842,7 +5842,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5854,14 +5854,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CbSs", + label = "Cds-(Cdd-S2d)CbSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -5879,7 +5879,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} """, thermo = None, @@ -5892,15 +5892,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SSs", + label = "Cds-(Cdd-S2d)C=SSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -5918,8 +5918,8 @@ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} 3 Cd u0 {1,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -6052,7 +6052,7 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)Cs", + label = "Cds-Cds(Cds-Cdd-S2d)Cs", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} @@ -6060,7 +6060,7 @@ 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} 5 Cs u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -6323,7 +6323,7 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cds)(Cds-Cdd-Sd)", + label = "Cds-Cds(Cds-Cds)(Cds-Cdd-S2d)", group = """ 1 * Cd u0 {2,S} {3,S} {5,D} @@ -6332,7 +6332,7 @@ 4 Cdd u0 {2,D} {7,D} 5 Cd u0 {1,D} 6 Cd u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -6429,7 +6429,7 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cds-Cds(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cd u0 {2,S} {3,S} {6,D} @@ -6438,8 +6438,8 @@ 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} 6 Cd u0 {1,D} -7 Sd u0 {4,D} -8 Sd u0 {5,D} +7 S2d u0 {4,D} +8 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -6451,7 +6451,7 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cds-Cds(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,S} {3,S} {6,D} @@ -6460,7 +6460,7 @@ 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} 6 Cd u0 {1,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} 8 C u0 {5,D} """, thermo = None, @@ -6663,7 +6663,7 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)Ct", + label = "Cds-Cds(Cds-Cdd-S2d)Ct", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} @@ -6671,7 +6671,7 @@ 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} 5 Ct u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -6893,7 +6893,7 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)Cb", + label = "Cds-Cds(Cds-Cdd-S2d)Cb", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} @@ -6901,7 +6901,7 @@ 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} 5 Cb u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -7023,14 +7023,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CsCs", + label = "Cds-(Cdd-S2d)CsCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -7206,14 +7206,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)Cs", + label = "Cds-(Cdd-S2d)(Cds-Cd)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 C u0 {3,D} """, thermo = None, @@ -7226,14 +7226,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)Cs", + label = "Cds-(Cdd-S2d)(Cds-Cds)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cd u0 {3,D} """, thermo = None, @@ -7246,14 +7246,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)Cs", + label = "Cds-(Cdd-S2d)(Cds-Cdd)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} """, thermo = None, @@ -7266,7 +7266,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cs", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)Cs", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -7274,8 +7274,8 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cs u0 {1,S} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -7287,7 +7287,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cs", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)Cs", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -7295,7 +7295,7 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cs u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} 7 C u0 {4,D} """, thermo = None, @@ -7389,7 +7389,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cs", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)Cs", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -7398,7 +7398,7 @@ 4 Cdd u0 {2,D} {7,D} 5 Cs u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -7902,14 +7902,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)(Cds-Cd)", + label = "Cds-(Cdd-S2d)(Cds-Cd)(Cds-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 C u0 {3,D} 7 C u0 {4,D} """, @@ -7923,14 +7923,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)(Cds-Cds)", + label = "Cds-(Cdd-S2d)(Cds-Cds)(Cds-Cds)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cd u0 {3,D} 7 Cd u0 {4,D} """, @@ -7944,14 +7944,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cds)", + label = "Cds-(Cdd-S2d)(Cds-Cdd)(Cds-Cds)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} """, @@ -7965,7 +7965,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cds)", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cds)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -7973,9 +7973,9 @@ 3 Cdd u0 {1,D} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} -6 Sd u0 {3,D} +6 S2d u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {5,D} +8 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -7987,7 +7987,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cds)", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cds)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -7995,7 +7995,7 @@ 3 Cdd u0 {1,D} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} -6 Sd u0 {3,D} +6 S2d u0 {3,D} 7 Cd u0 {4,D} 8 C u0 {5,D} """, @@ -8009,14 +8009,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cdd)", + label = "Cds-(Cdd-S2d)(Cds-Cdd)(Cds-Cdd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} """, @@ -8030,7 +8030,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -8039,9 +8039,9 @@ 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} -7 Sd u0 {4,D} -8 Sd u0 {5,D} -9 Sd u0 {6,D} +7 S2d u0 {4,D} +8 S2d u0 {5,D} +9 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -8053,7 +8053,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -8062,8 +8062,8 @@ 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} -7 Sd u0 {4,D} -8 Sd u0 {5,D} +7 S2d u0 {4,D} +8 S2d u0 {5,D} 9 C u0 {6,D} """, thermo = None, @@ -8076,7 +8076,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -8085,7 +8085,7 @@ 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} 8 C u0 {5,D} 9 C u0 {6,D} """, @@ -8184,7 +8184,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cds)", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cds)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -8194,7 +8194,7 @@ 5 Cdd u0 {2,D} {8,D} 6 C u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {5,D} +8 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -8295,7 +8295,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -8305,8 +8305,8 @@ 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} 7 C u0 {4,D} -8 Sd u0 {5,D} -9 Sd u0 {6,D} +8 S2d u0 {5,D} +9 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -8318,7 +8318,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -8328,7 +8328,7 @@ 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} 7 C u0 {4,D} -8 Sd u0 {5,D} +8 S2d u0 {5,D} 9 C u0 {6,D} """, thermo = None, @@ -8401,14 +8401,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CtCs", + label = "Cds-(Cdd-S2d)CtCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -8579,14 +8579,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)Ct", + label = "Cds-(Cdd-S2d)(Cds-Cd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 C u0 {3,D} """, thermo = None, @@ -8599,14 +8599,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)Ct", + label = "Cds-(Cdd-S2d)(Cds-Cds)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cd u0 {3,D} """, thermo = None, @@ -8619,14 +8619,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)Ct", + label = "Cds-(Cdd-S2d)(Cds-Cdd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} """, thermo = None, @@ -8639,7 +8639,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ct", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)Ct", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -8647,8 +8647,8 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -8660,7 +8660,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ct", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)Ct", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -8668,7 +8668,7 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} 7 C u0 {4,D} """, thermo = None, @@ -8762,7 +8762,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ct", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)Ct", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -8771,7 +8771,7 @@ 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -8841,14 +8841,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CtCt", + label = "Cds-(Cdd-S2d)CtCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -8916,14 +8916,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CbCs", + label = "Cds-(Cdd-S2d)CbCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9094,14 +9094,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)Cb", + label = "Cds-(Cdd-S2d)(Cds-Cd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 C u0 {3,D} """, thermo = None, @@ -9114,14 +9114,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)Cb", + label = "Cds-(Cdd-S2d)(Cds-Cds)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cd u0 {3,D} """, thermo = None, @@ -9134,14 +9134,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)Cb", + label = "Cds-(Cdd-S2d)(Cds-Cdd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} """, thermo = None, @@ -9154,7 +9154,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cb", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)Cb", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -9162,8 +9162,8 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9175,7 +9175,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cb", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)Cb", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -9183,7 +9183,7 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} 7 C u0 {4,D} """, thermo = None, @@ -9277,7 +9277,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cb", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)Cb", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -9286,7 +9286,7 @@ 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9356,14 +9356,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CbCt", + label = "Cds-(Cdd-S2d)CbCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9431,14 +9431,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CbCb", + label = "Cds-(Cdd-S2d)CbCb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9476,8 +9476,8 @@ 2 CS u0 {1,S} {5,D} 3 CS u0 {1,S} {6,D} 4 Cd u0 {1,D} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +5 S2d u0 {2,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9498,7 +9498,7 @@ 4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} 6 C u0 {4,D} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9519,7 +9519,7 @@ 4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} 6 Cd u0 {4,D} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9540,7 +9540,7 @@ 4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} 6 Cdd u0 {4,D} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9561,7 +9561,7 @@ 4 CS u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} 6 C u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} 8 C u0 {5,D} """, thermo = None, @@ -9574,7 +9574,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)C=S(Cds-Cdd-Sd)", + label = "Cds-(Cdd-Cd)C=S(Cds-Cdd-S2d)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -9583,8 +9583,8 @@ 4 CS u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} 6 C u0 {3,D} -7 Sd u0 {4,D} -8 Sd u0 {5,D} +7 S2d u0 {4,D} +8 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -9596,15 +9596,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SCs", + label = "Cds-(Cdd-S2d)C=SCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +5 S2d u0 {2,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9616,15 +9616,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SCt", + label = "Cds-(Cdd-S2d)C=SCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +5 S2d u0 {2,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9636,15 +9636,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SCb", + label = "Cds-(Cdd-S2d)C=SCb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +5 S2d u0 {2,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9664,8 +9664,8 @@ 3 CS u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} 5 C u0 {2,D} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9677,16 +9677,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)C=S", + label = "Cds-(Cdd-S2d)(Cds-Cd)C=S", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 C u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9698,16 +9698,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)C=S", + label = "Cds-(Cdd-S2d)(Cds-Cds)C=S", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cd u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9719,16 +9719,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)C=S", + label = "Cds-(Cdd-S2d)(Cds-Cdd)C=S", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9740,7 +9740,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)C=S", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)C=S", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -9748,9 +9748,9 @@ 3 Cdd u0 {1,D} {6,D} 4 CS u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} -6 Sd u0 {3,D} -7 Sd u0 {4,D} -8 Sd u0 {5,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} +8 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -9762,7 +9762,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)C=S", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)C=S", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -9770,8 +9770,8 @@ 3 Cdd u0 {1,D} {6,D} 4 CS u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} 8 C u0 {5,D} """, thermo = None, @@ -9791,7 +9791,7 @@ 2 CS u0 {1,S} {5,D} 3 Cd u0 {1,D} 4 Cb u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9810,7 +9810,7 @@ 2 CS u0 {1,S} {5,D} 3 Cd u0 {1,D} 4 Ct u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9829,7 +9829,7 @@ 2 CS u0 {1,S} {5,D} 3 Cd u0 {1,D} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9854,7 +9854,7 @@ 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,D} 5 C u0 {3,D} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9874,7 +9874,7 @@ 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,D} 5 Cd u0 {3,D} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9894,7 +9894,7 @@ 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,D} 5 Cdd u0 {3,D} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9914,7 +9914,7 @@ 3 CS u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cd u0 {1,D} -6 Sd u0 {3,D} +6 S2d u0 {3,D} 7 C u0 {4,D} """, thermo = None, @@ -9927,7 +9927,7 @@ entry( index = -1, - label = "Cds-CdsC=S(Cds-Cdd-Sd)", + label = "Cds-CdsC=S(Cds-Cdd-S2d)", group = """ 1 * Cd u0 {2,S} {3,S} {5,D} @@ -9935,8 +9935,8 @@ 3 CS u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cd u0 {1,D} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9948,16 +9948,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SC=S", + label = "Cds-(Cdd-S2d)C=SC=S", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} -5 Sd u0 {2,D} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +5 S2d u0 {2,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -10176,9 +10176,9 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +2 S2d u0 {1,D} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -10194,7 +10194,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 C u0 {1,S} 4 H u0 {1,S} """, @@ -10212,7 +10212,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -10235,7 +10235,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cd u0 {1,S} 4 H u0 {1,S} """, @@ -10259,7 +10259,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 H u0 {1,S} 5 [Cd,Cdd,CO] u0 {2,D} """, @@ -10278,7 +10278,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 H u0 {1,S} 5 Cdd u0 {2,D} """, @@ -10298,7 +10298,7 @@ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 H u0 {1,S} 6 C u0 {3,D} """, @@ -10312,15 +10312,15 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Sd)H", + label = "C=S-(Cds-Cdd-S2d)H", group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 H u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -10337,7 +10337,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 H u0 {1,S} 5 Cd u0 {2,D} """, @@ -10355,7 +10355,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Ct u0 {1,S} 4 H u0 {1,S} """, @@ -10378,7 +10378,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cb u0 {1,S} 4 H u0 {1,S} """, @@ -10402,9 +10402,9 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10425,7 +10425,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 C u0 {1,S} 4 C u0 {1,S} """, @@ -10443,7 +10443,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cb u0 {1,S} 4 Cd u0 {1,S} """, @@ -10462,7 +10462,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cb u0 {1,S} 5 [Cd,Cdd,CO] u0 {2,D} """, @@ -10481,7 +10481,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cb u0 {1,S} 5 Cd u0 {2,D} """, @@ -10500,7 +10500,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cb u0 {1,S} 5 Cdd u0 {2,D} """, @@ -10514,15 +10514,15 @@ entry( index = -1, - label = "C=S-Cb(Cds-Cdd-Sd)", + label = "C=S-Cb(Cds-Cdd-S2d)", group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cb u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -10540,7 +10540,7 @@ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cb u0 {1,S} 6 C u0 {3,D} """, @@ -10558,7 +10558,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} """, @@ -10576,7 +10576,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} """, @@ -10594,7 +10594,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cd u0 {1,S} 4 Cd u0 {1,S} """, @@ -10614,7 +10614,7 @@ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,S} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 [Cd,Cdd,CO] u0 {2,D} 6 [Cd,Cdd,CO] u0 {3,D} """, @@ -10634,7 +10634,7 @@ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,S} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cdd u0 {2,D} 6 Cd u0 {3,D} """, @@ -10655,7 +10655,7 @@ 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Sd u0 {1,D} +5 S2d u0 {1,D} 6 Cd u0 {3,D} 7 C u0 {4,D} """, @@ -10669,16 +10669,16 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Sd)(Cds-Cds)", + label = "C=S-(Cds-Cdd-S2d)(Cds-Cds)", group = """ 1 * CS u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Sd u0 {1,D} +5 S2d u0 {1,D} 6 Cd u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -10696,7 +10696,7 @@ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,S} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cd u0 {2,D} 6 Cd u0 {3,D} """, @@ -10716,7 +10716,7 @@ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,S} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cdd u0 {2,D} 6 Cdd u0 {3,D} """, @@ -10738,7 +10738,7 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} -6 Sd u0 {1,D} +6 S2d u0 {1,D} 7 C u0 {4,D} 8 C u0 {5,D} """, @@ -10752,7 +10752,7 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "C=S-(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * CS u0 {2,S} {3,S} {6,D} @@ -10760,9 +10760,9 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} -6 Sd u0 {1,D} -7 Sd u0 {4,D} -8 Sd u0 {5,D} +6 S2d u0 {1,D} +7 S2d u0 {4,D} +8 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -10774,7 +10774,7 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Cd)(Cds-Cdd-Sd)", + label = "C=S-(Cds-Cdd-Cd)(Cds-Cdd-S2d)", group = """ 1 * CS u0 {2,S} {3,S} {6,D} @@ -10782,9 +10782,9 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} -6 Sd u0 {1,D} +6 S2d u0 {1,D} 7 C u0 {4,D} -8 Sd u0 {5,D} +8 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -10800,7 +10800,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Ct u0 {1,S} 4 Cd u0 {1,S} """, @@ -10819,7 +10819,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Ct u0 {1,S} 5 [Cd,Cdd,CO] u0 {2,D} """, @@ -10838,7 +10838,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Ct u0 {1,S} 5 Cd u0 {2,D} """, @@ -10857,7 +10857,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Ct u0 {1,S} 5 Cdd u0 {2,D} """, @@ -10877,7 +10877,7 @@ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Ct u0 {1,S} 6 C u0 {3,D} """, @@ -10891,15 +10891,15 @@ entry( index = -1, - label = "C=S-Ct(Cds-Cdd-Sd)", + label = "C=S-Ct(Cds-Cdd-S2d)", group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Ct u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -10915,7 +10915,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} """, @@ -10933,7 +10933,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -10956,7 +10956,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cd u0 {1,S} 4 Cs u0 {1,S} """, @@ -10980,7 +10980,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cs u0 {1,S} 5 [Cd,Cdd,CO] u0 {2,D} """, @@ -10999,7 +10999,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cs u0 {1,S} 5 Cd u0 {2,D} """, @@ -11018,7 +11018,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cs u0 {1,S} 5 Cdd u0 {2,D} """, @@ -11032,15 +11032,15 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Sd)Cs", + label = "C=S-(Cds-Cdd-S2d)Cs", group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cs u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -11058,7 +11058,7 @@ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cs u0 {1,S} 6 C u0 {3,D} """, @@ -11076,7 +11076,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} """, @@ -11099,7 +11099,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} """, @@ -11123,9 +11123,9 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11147,9 +11147,9 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Ct u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -11166,9 +11166,9 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cd u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -11186,9 +11186,9 @@ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} 3 CS u0 {1,S} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cdd u0 {2,D} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -11207,9 +11207,9 @@ 2 Cd u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {6,D} -5 Sd u0 {1,D} +5 S2d u0 {1,D} 6 C u0 {4,D} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -11221,16 +11221,16 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Sd)C=S", + label = "C=S-(Cds-Cdd-S2d)C=S", group = """ 1 * CS u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {6,D} -5 Sd u0 {1,D} -6 Sd u0 {4,D} -7 Sd u0 {3,D} +5 S2d u0 {1,D} +6 S2d u0 {4,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -11248,9 +11248,9 @@ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} 3 CS u0 {1,S} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cd u0 {2,D} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -11268,9 +11268,9 @@ 1 * CS u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {5,D} 3 CS u0 {1,S} {6,D} -4 Sd u0 {1,D} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +4 S2d u0 {1,D} +5 S2d u0 {2,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -11287,9 +11287,9 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cb u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -11301,11 +11301,11 @@ entry( index = 1183, - label = "C=S-HH", + label = "C=S2d-HH", group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -11322,14 +11322,32 @@ """, ) +entry( + index = 1184, + label = "C=S-HH", + group = +""" +1 * CS u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} +""", + thermo = u'C=S2d-HH', + shortDesc = u""" """, + longDesc = +u""" + +""", +) + entry( index = 1189, label = "C=S-SsH", group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ss u0 {1,S} +2 S2d u0 {1,D} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -11351,9 +11369,9 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 C u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = u'C=S-CsSs', shortDesc = u"""""", @@ -11369,9 +11387,9 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -11387,9 +11405,9 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cd u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -11401,13 +11419,13 @@ entry( index = -1, - label = "C=S-(Cds-Cd)Ss", + label = "C=S-(Cds-Cd)S2s", group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} -4 Ss u0 {1,S} +3 S2d u0 {1,D} +4 S2s u0 {1,S} 5 [Cd,Cdd,CO] u0 {2,D} """, thermo = None, @@ -11420,13 +11438,13 @@ entry( index = -1, - label = "C=S-(Cds-Cds)Ss", + label = "C=S-(Cds-Cds)S2s", group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} -4 Ss u0 {1,S} +3 S2d u0 {1,D} +4 S2s u0 {1,S} 5 Cd u0 {2,D} """, thermo = None, @@ -11439,13 +11457,13 @@ entry( index = -1, - label = "C=S-(Cds-Cdd)Ss", + label = "C=S-(Cds-Cdd)S2s", group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} -4 Ss u0 {1,S} +3 S2d u0 {1,D} +4 S2s u0 {1,S} 5 Cdd u0 {2,D} """, thermo = None, @@ -11458,14 +11476,14 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Cd)Ss", + label = "C=S-(Cds-Cdd-Cd)S2s", group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} -5 Ss u0 {1,S} +4 S2d u0 {1,D} +5 S2s u0 {1,S} 6 C u0 {3,D} """, thermo = None, @@ -11478,15 +11496,15 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Sd)Ss", + label = "C=S-(Cds-Cdd-S2d)S2s", group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} -5 Ss u0 {1,S} -6 Sd u0 {3,D} +4 S2d u0 {1,D} +5 S2s u0 {1,S} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -11502,9 +11520,9 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -11520,9 +11538,9 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11544,9 +11562,9 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Sd u0 {1,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +3 S2d u0 {1,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -11562,7 +11580,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Os u0 {1,S} 4 H u0 {1,S} """, @@ -11585,7 +11603,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Os u0 {1,S} 4 Cs u0 {1,S} """, @@ -11608,7 +11626,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Os u0 {1,S} 4 Os u0 {1,S} """, @@ -12611,7 +12629,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)HHH", + label = "Cs-(Cds-Cdd-S2d)HHH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -12620,7 +12638,7 @@ 4 H u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -12759,7 +12777,7 @@ 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12857,7 +12875,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Os u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -12882,7 +12900,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Os u0 {1,S} 3 Os u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -12904,7 +12922,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Ss u0 {1,S} +2 S u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -12928,8 +12946,8 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +2 S u0 {1,S} +3 S u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -12952,9 +12970,9 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +2 S u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -13152,7 +13170,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsHH", + label = "Cs-(Cds-Cdd-S2d)CsHH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -13161,7 +13179,7 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -13454,7 +13472,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)HH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)HH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -13464,7 +13482,7 @@ 5 H u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -13570,7 +13588,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)HH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)HH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -13580,8 +13598,8 @@ 5 Cdd u0 {3,D} {9,D} 6 H u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -13593,7 +13611,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)HH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)HH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -13603,7 +13621,7 @@ 5 Cdd u0 {3,D} {9,D} 6 H u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -13847,7 +13865,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtHH", + label = "Cs-(Cds-Cdd-S2d)CtHH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -13856,7 +13874,7 @@ 4 Ct u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -14067,7 +14085,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbHH", + label = "Cs-(Cds-Cdd-S2d)CbHH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -14076,7 +14094,7 @@ 4 Cb u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -14165,7 +14183,7 @@ 3 Ct u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -14185,7 +14203,7 @@ 3 Cs u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14211,7 +14229,7 @@ 4 H u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -14232,7 +14250,7 @@ 4 H u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -14253,7 +14271,7 @@ 4 Cdd u0 {2,D} {8,D} 5 H u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -14266,7 +14284,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)HH", + label = "Cs-C=S(Cds-Cdd-S2d)HH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -14275,8 +14293,8 @@ 4 Cdd u0 {2,D} {8,D} 5 H u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -14297,7 +14315,7 @@ 4 H u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -14317,8 +14335,8 @@ 3 CS u0 {1,S} {7,D} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -14338,7 +14356,7 @@ 3 Cb u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -14532,7 +14550,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsCsH", + label = "Cs-(Cds-Cdd-S2d)CsCsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -14541,7 +14559,7 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -14900,7 +14918,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CsH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -14910,7 +14928,7 @@ 5 Cs u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -15018,7 +15036,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -15028,8 +15046,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -15041,7 +15059,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -15051,7 +15069,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -15241,7 +15259,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCsH", + label = "Cs-(Cds-Cdd-S2d)CtCsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -15250,7 +15268,7 @@ 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -15938,7 +15956,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)H", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -15949,7 +15967,7 @@ 6 H u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -16054,7 +16072,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -16065,8 +16083,8 @@ 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -16078,7 +16096,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -16089,7 +16107,7 @@ 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -16223,7 +16241,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -16234,9 +16252,9 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 H u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -16248,7 +16266,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -16259,8 +16277,8 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 H u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -16273,7 +16291,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -16284,7 +16302,7 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 H u0 {1,S} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -16590,7 +16608,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -16600,7 +16618,7 @@ 5 Ct u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -16701,7 +16719,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -16711,8 +16729,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -16724,7 +16742,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -16734,7 +16752,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -17007,7 +17025,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -17017,7 +17035,7 @@ 5 Cb u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -17118,7 +17136,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -17128,8 +17146,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -17141,7 +17159,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -17151,7 +17169,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -17312,7 +17330,7 @@ entry( index = -1, - label = "Cs-CtCt(Cds-Cdd-Sd)H", + label = "Cs-CtCt(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -17321,7 +17339,7 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -17474,7 +17492,7 @@ entry( index = -1, - label = "Cs-CbCt(Cds-Cdd-Sd)H", + label = "Cs-CbCt(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -17483,7 +17501,7 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -17636,7 +17654,7 @@ entry( index = -1, - label = "Cs-CbCb(Cds-Cdd-Sd)H", + label = "Cs-CbCb(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -17645,7 +17663,7 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -17772,8 +17790,8 @@ 3 CS u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -17795,7 +17813,7 @@ 5 H u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17817,7 +17835,7 @@ 5 H u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17839,7 +17857,7 @@ 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} +8 S2d u0 {3,D} 9 C u0 {5,D} """, thermo = None, @@ -17852,7 +17870,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)H", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -17862,8 +17880,8 @@ 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} -9 Sd u0 {5,D} +8 S2d u0 {3,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -17885,7 +17903,7 @@ 5 H u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17907,7 +17925,7 @@ 5 H u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17929,7 +17947,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -17943,7 +17961,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)H", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -17953,9 +17971,9 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -17967,7 +17985,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)H", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -17977,8 +17995,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -18000,7 +18018,7 @@ 4 Ct u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18021,7 +18039,7 @@ 4 Ct u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18033,7 +18051,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CtH", + label = "Cs-C=S(Cds-Cdd-S2d)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -18042,8 +18060,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -18064,7 +18082,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -18086,7 +18104,7 @@ 4 Ct u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18106,8 +18124,8 @@ 3 CS u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -18127,7 +18145,7 @@ 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18147,8 +18165,8 @@ 3 CS u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -18169,7 +18187,7 @@ 4 Cb u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18190,7 +18208,7 @@ 4 Cb u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18211,7 +18229,7 @@ 4 Cb u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18223,7 +18241,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CbH", + label = "Cs-C=S(Cds-Cdd-S2d)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -18232,8 +18250,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -18254,7 +18272,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -18276,7 +18294,7 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18297,7 +18315,7 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18318,7 +18336,7 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18339,7 +18357,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -18352,7 +18370,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CsH", + label = "Cs-C=S(Cds-Cdd-S2d)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -18361,8 +18379,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -18382,7 +18400,7 @@ 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18402,9 +18420,9 @@ 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -18424,7 +18442,7 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -18449,7 +18467,7 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18469,7 +18487,7 @@ 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18490,8 +18508,8 @@ 4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} 6 C u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -18512,8 +18530,8 @@ 4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} 6 Cd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -18534,8 +18552,8 @@ 4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} 6 Cdd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -18547,7 +18565,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)H", + label = "Cs-C=SC=S(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -18556,9 +18574,9 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -18579,8 +18597,8 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -18775,7 +18793,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsCsCs", + label = "Cs-(Cds-Cdd-S2d)CsCsCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -18784,7 +18802,7 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -19145,7 +19163,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CsCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -19155,7 +19173,7 @@ 5 Cs u0 {1,S} 6 Cs u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -19261,7 +19279,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -19271,8 +19289,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} 7 Cs u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -19284,7 +19302,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -19294,7 +19312,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} 7 Cs u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -19484,7 +19502,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCsCs", + label = "Cs-(Cds-Cdd-S2d)CtCsCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -19493,7 +19511,7 @@ 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -19651,7 +19669,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCsCs", + label = "Cs-(Cds-Cdd-S2d)CbCsCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -19660,7 +19678,7 @@ 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -20251,7 +20269,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cs", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -20262,7 +20280,7 @@ 6 Cs u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -20367,7 +20385,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -20378,8 +20396,8 @@ 6 Cdd u0 {3,D} {10,D} 7 Cs u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -20391,7 +20409,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -20402,7 +20420,7 @@ 6 Cdd u0 {3,D} {10,D} 7 Cs u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -20536,7 +20554,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -20547,9 +20565,9 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cs u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -20561,7 +20579,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -20572,8 +20590,8 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cs u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -20586,7 +20604,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -20597,7 +20615,7 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cs u0 {1,S} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -20868,7 +20886,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -20878,7 +20896,7 @@ 5 Ct u0 {1,S} 6 Cs u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -20979,7 +20997,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -20989,8 +21007,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 Cs u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -21002,7 +21020,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -21012,7 +21030,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 Cs u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -21280,7 +21298,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -21290,7 +21308,7 @@ 5 Cb u0 {1,S} 6 Cs u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -21391,7 +21409,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -21401,8 +21419,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Cs u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -21414,7 +21432,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -21424,7 +21442,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Cs u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -21585,7 +21603,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCtCs", + label = "Cs-(Cds-Cdd-S2d)CtCtCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -21594,7 +21612,7 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -21752,7 +21770,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCtCs", + label = "Cs-(Cds-Cdd-S2d)CbCtCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -21761,7 +21779,7 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -21924,7 +21942,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCbCs", + label = "Cs-(Cds-Cdd-S2d)CbCbCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -21933,7 +21951,7 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -22878,7 +22896,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22890,7 +22908,7 @@ 7 Cd u0 {3,D} 8 Cd u0 {4,D} 9 Cd u0 {5,D} -10 Sd u0 {6,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -22999,7 +23017,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23011,8 +23029,8 @@ 7 Cdd u0 {3,D} {11,D} 8 Cd u0 {4,D} 9 Cd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -23024,7 +23042,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23036,7 +23054,7 @@ 7 Cdd u0 {3,D} {11,D} 8 Cd u0 {4,D} 9 Cd u0 {5,D} -10 Sd u0 {6,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -23175,7 +23193,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23187,9 +23205,9 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} -12 Sd u0 {8,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} +12 S2d u0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -23201,7 +23219,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23213,8 +23231,8 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} 12 C u0 {8,D} """, thermo = None, @@ -23227,7 +23245,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23239,7 +23257,7 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cd u0 {5,D} -10 Sd u0 {6,D} +10 S2d u0 {6,D} 11 C u0 {7,D} 12 C u0 {8,D} """, @@ -23410,7 +23428,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23422,10 +23440,10 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cdd u0 {5,D} {13,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} -12 Sd u0 {8,D} -13 Sd u0 {9,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} +12 S2d u0 {8,D} +13 S2d u0 {9,D} """, thermo = None, shortDesc = u"""""", @@ -23437,7 +23455,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23449,9 +23467,9 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cdd u0 {5,D} {13,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} -12 Sd u0 {8,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} +12 S2d u0 {8,D} 13 C u0 {9,D} """, thermo = None, @@ -23464,7 +23482,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23476,8 +23494,8 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cdd u0 {5,D} {13,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} 12 C u0 {8,D} 13 C u0 {9,D} """, @@ -23491,7 +23509,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23503,7 +23521,7 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cdd u0 {5,D} {13,D} -10 Sd u0 {6,D} +10 S2d u0 {6,D} 11 C u0 {7,D} 12 C u0 {8,D} 13 C u0 {9,D} @@ -23993,7 +24011,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ct", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -24004,7 +24022,7 @@ 6 Ct u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -24109,7 +24127,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -24120,8 +24138,8 @@ 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -24133,7 +24151,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -24144,7 +24162,7 @@ 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -24278,7 +24296,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -24289,9 +24307,9 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Ct u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -24303,7 +24321,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -24314,8 +24332,8 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Ct u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -24328,7 +24346,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -24339,7 +24357,7 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Ct u0 {1,S} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -24826,7 +24844,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cb", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -24837,7 +24855,7 @@ 6 Cb u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -24942,7 +24960,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -24953,8 +24971,8 @@ 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -24966,7 +24984,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -24977,7 +24995,7 @@ 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -25111,7 +25129,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -25122,9 +25140,9 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cb u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -25136,7 +25154,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -25147,8 +25165,8 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cb u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -25161,7 +25179,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -25172,7 +25190,7 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cb u0 {1,S} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -25448,7 +25466,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCt", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -25458,7 +25476,7 @@ 5 Ct u0 {1,S} 6 Ct u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -25559,7 +25577,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCt", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -25569,8 +25587,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 Ct u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -25582,7 +25600,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCt", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -25592,7 +25610,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 Ct u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -25865,7 +25883,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCt", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -25875,7 +25893,7 @@ 5 Cb u0 {1,S} 6 Ct u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -25976,7 +25994,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCt", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -25986,8 +26004,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Ct u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -25999,7 +26017,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCt", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -26009,7 +26027,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Ct u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -26282,7 +26300,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCb", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -26292,7 +26310,7 @@ 5 Cb u0 {1,S} 6 Cb u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -26393,7 +26411,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCb", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -26403,8 +26421,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Cb u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -26416,7 +26434,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCb", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -26426,7 +26444,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Cb u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -26582,7 +26600,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCtCt", + label = "Cs-(Cds-Cdd-S2d)CtCtCt", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -26591,7 +26609,7 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Ct u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -26744,7 +26762,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCtCt", + label = "Cs-(Cds-Cdd-S2d)CbCtCt", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -26753,7 +26771,7 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Ct u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -26906,7 +26924,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCbCt", + label = "Cs-(Cds-Cdd-S2d)CbCbCt", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -26915,7 +26933,7 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Ct u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -27068,7 +27086,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCbCb", + label = "Cs-(Cds-Cdd-S2d)CbCbCb", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -27077,7 +27095,7 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cb u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -27213,7 +27231,7 @@ 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27236,7 +27254,7 @@ 6 C u0 {3,D} 7 C u0 {4,D} 8 C u0 {5,D} -9 Sd u0 {2,D} +9 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27259,7 +27277,7 @@ 6 Cd u0 {3,D} 7 Cd u0 {4,D} 8 Cdd u0 {5,D} -9 Sd u0 {2,D} +9 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27282,7 +27300,7 @@ 6 Cdd u0 {2,D} {10,D} 7 Cd u0 {4,D} 8 Cd u0 {5,D} -9 Sd u0 {3,D} +9 S2d u0 {3,D} 10 C u0 {6,D} """, thermo = None, @@ -27295,7 +27313,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)", + label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -27306,8 +27324,8 @@ 6 Cdd u0 {2,D} {10,D} 7 Cd u0 {4,D} 8 Cd u0 {5,D} -9 Sd u0 {3,D} -10 Sd u0 {6,D} +9 S2d u0 {3,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -27330,7 +27348,7 @@ 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} 8 Cdd u0 {5,D} -9 Sd u0 {2,D} +9 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27353,7 +27371,7 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} 12 C u0 {8,D} @@ -27368,7 +27386,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -27379,8 +27397,8 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} 11 C u0 {7,D} 12 C u0 {8,D} """, @@ -27394,7 +27412,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -27405,10 +27423,10 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} -12 Sd u0 {8,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} +12 S2d u0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -27420,7 +27438,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -27431,9 +27449,9 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} 12 C u0 {8,D} """, thermo = None, @@ -27457,7 +27475,7 @@ 6 Cd u0 {3,D} 7 Cd u0 {4,D} 8 Cd u0 {5,D} -9 Sd u0 {2,D} +9 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27480,7 +27498,7 @@ 6 Cd u0 {3,D} 7 Cdd u0 {4,D} 8 Cdd u0 {5,D} -9 Sd u0 {2,D} +9 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27492,7 +27510,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cs-C=S(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -27503,9 +27521,9 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cd u0 {5,D} -9 Sd u0 {4,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +9 S2d u0 {4,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -27517,7 +27535,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cs-C=S(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -27528,8 +27546,8 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cd u0 {5,D} -9 Sd u0 {4,D} -10 Sd u0 {6,D} +9 S2d u0 {4,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -27553,7 +27571,7 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cd u0 {5,D} -9 Sd u0 {4,D} +9 S2d u0 {4,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -27576,7 +27594,7 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27597,7 +27615,7 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27618,7 +27636,7 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27630,7 +27648,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CtCt", + label = "Cs-C=S(Cds-Cdd-S2d)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -27639,8 +27657,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 Ct u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -27661,7 +27679,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 Ct u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -27683,7 +27701,7 @@ 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27704,7 +27722,7 @@ 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27725,7 +27743,7 @@ 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27737,7 +27755,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CtCs", + label = "Cs-C=S(Cds-Cdd-S2d)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -27746,8 +27764,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -27768,7 +27786,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -27789,7 +27807,7 @@ 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27809,7 +27827,7 @@ 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27829,7 +27847,7 @@ 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27849,7 +27867,7 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27871,7 +27889,7 @@ 5 Cs u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27893,7 +27911,7 @@ 5 Cs u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27905,7 +27923,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -27915,8 +27933,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cs u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -27939,7 +27957,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cs u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -27953,7 +27971,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -27963,9 +27981,9 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cs u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -27987,7 +28005,7 @@ 5 Cs u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28009,7 +28027,7 @@ 5 Cs u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28021,7 +28039,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cs", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -28031,8 +28049,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Cs u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} -9 Sd u0 {5,D} +8 S2d u0 {3,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -28054,7 +28072,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Cs u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} +8 S2d u0 {3,D} 9 C u0 {5,D} """, thermo = None, @@ -28075,8 +28093,8 @@ 3 CS u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -28096,7 +28114,7 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -28121,7 +28139,7 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28141,9 +28159,9 @@ 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Ct u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28163,9 +28181,9 @@ 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28185,10 +28203,10 @@ 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 CS u0 {1,S} {9,D} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -28208,7 +28226,7 @@ 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28228,9 +28246,9 @@ 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cb u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28251,9 +28269,9 @@ 4 CS u0 {1,S} {9,D} 5 Cd u0 {1,S} {6,D} 6 C u0 {5,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} -9 Sd u0 {4,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} +9 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28274,9 +28292,9 @@ 4 CS u0 {1,S} {9,D} 5 Cd u0 {1,S} {6,D} 6 Cdd u0 {5,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} -9 Sd u0 {4,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} +9 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28297,9 +28315,9 @@ 4 CS u0 {1,S} {8,D} 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -28312,7 +28330,7 @@ entry( index = -1, - label = "Cs-C=SC=SC=S(Cds-Cdd-Sd)", + label = "Cs-C=SC=SC=S(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -28321,10 +28339,10 @@ 4 CS u0 {1,S} {8,D} 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -28345,9 +28363,9 @@ 4 CS u0 {1,S} {9,D} 5 Cd u0 {1,S} {6,D} 6 Cd u0 {5,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} -9 Sd u0 {4,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} +9 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28369,7 +28387,7 @@ 5 Ct u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28391,7 +28409,7 @@ 5 Ct u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28413,7 +28431,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -28427,7 +28445,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -28437,9 +28455,9 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -28451,7 +28469,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -28461,8 +28479,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -28485,7 +28503,7 @@ 5 Ct u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28507,7 +28525,7 @@ 5 Ct u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28529,7 +28547,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} +8 S2d u0 {3,D} 9 C u0 {5,D} """, thermo = None, @@ -28542,7 +28560,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ct", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -28552,8 +28570,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} -9 Sd u0 {5,D} +8 S2d u0 {3,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -28573,8 +28591,8 @@ 3 CS u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -28594,8 +28612,8 @@ 3 CS u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -28616,7 +28634,7 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28637,7 +28655,7 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28658,7 +28676,7 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28679,7 +28697,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -28692,7 +28710,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CsCs", + label = "Cs-C=S(Cds-Cdd-S2d)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -28701,8 +28719,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28722,8 +28740,8 @@ 3 CS u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -28744,7 +28762,7 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28765,7 +28783,7 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28786,7 +28804,7 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28798,7 +28816,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CbCt", + label = "Cs-C=S(Cds-Cdd-S2d)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -28807,8 +28825,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Ct u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28829,7 +28847,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Ct u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -28850,8 +28868,8 @@ 3 CS u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -28872,7 +28890,7 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28893,7 +28911,7 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28914,7 +28932,7 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28926,7 +28944,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CbCb", + label = "Cs-C=S(Cds-Cdd-S2d)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -28935,8 +28953,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Cb u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28957,7 +28975,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Cb u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -28979,8 +28997,8 @@ 4 Cd u0 {1,S} {6,D} 5 Ct u0 {1,S} 6 C u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29001,8 +29019,8 @@ 4 Cd u0 {1,S} {6,D} 5 Ct u0 {1,S} 6 Cd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29023,8 +29041,8 @@ 4 Cd u0 {1,S} {6,D} 5 Ct u0 {1,S} 6 Cdd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29045,8 +29063,8 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -29059,7 +29077,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)Ct", + label = "Cs-C=SC=S(Cds-Cdd-S2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -29068,9 +29086,9 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -29091,8 +29109,8 @@ 4 Cd u0 {1,S} {6,D} 5 Cs u0 {1,S} 6 C u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29113,8 +29131,8 @@ 4 Cd u0 {1,S} {6,D} 5 Cs u0 {1,S} 6 Cd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29135,8 +29153,8 @@ 4 Cd u0 {1,S} {6,D} 5 Cs u0 {1,S} 6 Cdd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29148,7 +29166,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)Cs", + label = "Cs-C=SC=S(Cds-Cdd-S2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -29157,9 +29175,9 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cs u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -29180,8 +29198,8 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cs u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -29204,8 +29222,8 @@ 5 Cd u0 {1,S} {7,D} 6 C u0 {4,D} 7 C u0 {5,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} +8 S2d u0 {2,D} +9 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29227,8 +29245,8 @@ 5 Cd u0 {1,S} {7,D} 6 Cdd u0 {4,D} 7 Cd u0 {5,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} +8 S2d u0 {2,D} +9 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29240,7 +29258,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cds)", + label = "Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cds)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -29250,9 +29268,9 @@ 5 Cd u0 {1,S} {7,D} 6 Cdd u0 {2,D} {10,D} 7 Cd u0 {5,D} -8 Sd u0 {3,D} -9 Sd u0 {4,D} -10 Sd u0 {6,D} +8 S2d u0 {3,D} +9 S2d u0 {4,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -29274,8 +29292,8 @@ 5 Cd u0 {1,S} {7,D} 6 Cdd u0 {2,D} {10,D} 7 Cd u0 {5,D} -8 Sd u0 {3,D} -9 Sd u0 {4,D} +8 S2d u0 {3,D} +9 S2d u0 {4,D} 10 C u0 {6,D} """, thermo = None, @@ -29298,8 +29316,8 @@ 5 Cd u0 {1,S} {7,D} 6 Cdd u0 {4,D} 7 Cdd u0 {5,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} +8 S2d u0 {2,D} +9 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29311,7 +29329,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -29321,10 +29339,10 @@ 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -29336,7 +29354,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -29346,9 +29364,9 @@ 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -29371,8 +29389,8 @@ 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -29396,8 +29414,8 @@ 5 Cd u0 {1,S} {7,D} 6 Cd u0 {4,D} 7 Cd u0 {5,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} +8 S2d u0 {2,D} +9 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29418,8 +29436,8 @@ 4 Cd u0 {1,S} {6,D} 5 Cb u0 {1,S} 6 C u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29440,8 +29458,8 @@ 4 Cd u0 {1,S} {6,D} 5 Cb u0 {1,S} 6 Cdd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29453,7 +29471,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)Cb", + label = "Cs-C=SC=S(Cds-Cdd-S2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -29462,9 +29480,9 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -29485,8 +29503,8 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -29508,8 +29526,8 @@ 4 Cd u0 {1,S} {6,D} 5 Cb u0 {1,S} 6 Cd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29529,7 +29547,7 @@ 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29550,7 +29568,7 @@ 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29571,7 +29589,7 @@ 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29592,7 +29610,7 @@ 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29604,7 +29622,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CbCs", + label = "Cs-C=S(Cds-Cdd-S2d)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -29613,8 +29631,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -29635,7 +29653,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -29658,7 +29676,7 @@ 5 Cb u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29680,7 +29698,7 @@ 5 Cb u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29692,7 +29710,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -29702,8 +29720,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -29726,7 +29744,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -29740,7 +29758,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -29750,9 +29768,9 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -29774,7 +29792,7 @@ 5 Cb u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29796,7 +29814,7 @@ 5 Cb u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29808,7 +29826,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cb", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -29818,8 +29836,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} -9 Sd u0 {5,D} +8 S2d u0 {3,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -29841,7 +29859,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} +8 S2d u0 {3,D} 9 C u0 {5,D} """, thermo = None, @@ -29862,7 +29880,7 @@ 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29882,8 +29900,8 @@ 3 CS u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -34119,7 +34137,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 Os u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -34138,7 +34156,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} 3 Os u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -34162,7 +34180,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} 3 Os u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -34181,7 +34199,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Os u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -34200,7 +34218,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Os u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -34220,7 +34238,7 @@ 2 C u0 {1,S} 3 C u0 {1,S} 4 Os u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -34239,7 +34257,7 @@ 2 Cs u0 {1,S} 3 Cs u0 {1,S} 4 Os u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -34263,7 +34281,7 @@ 2 C u0 {1,S} 3 Os u0 {1,S} 4 Os u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = u'Cs-CsOsOsSs', shortDesc = u"""""", @@ -34282,7 +34300,7 @@ 2 Cs u0 {1,S} 3 Os u0 {1,S} 4 Os u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -35505,7 +35523,7 @@ 2 C u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -35524,7 +35542,7 @@ 2 Cs u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -35548,7 +35566,7 @@ 2 Cd u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -35567,7 +35585,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -35587,7 +35605,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -35607,7 +35625,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -35620,7 +35638,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsCsSs", + label = "Cs-(Cds-Cdd-S2d)CsCsSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -35628,8 +35646,8 @@ 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -35649,7 +35667,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -35666,7 +35684,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} @@ -35688,7 +35706,7 @@ 2 Cb u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -35707,7 +35725,7 @@ 2 Cd u0 {1,S} 3 Cd u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -35726,7 +35744,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -35747,7 +35765,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, @@ -35768,7 +35786,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, @@ -35782,7 +35800,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CsSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CsSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -35790,9 +35808,9 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -35812,7 +35830,7 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} 8 C u0 {4,D} """, @@ -35833,7 +35851,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, @@ -35847,7 +35865,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -35856,9 +35874,9 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -35870,7 +35888,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -35879,8 +35897,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -35902,7 +35920,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} -7 Ss u0 {1,S} +7 S2s u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} """, @@ -35923,7 +35941,7 @@ 2 Ct u0 {1,S} 3 Cd u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -35942,7 +35960,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -35962,7 +35980,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -35982,7 +36000,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -35995,7 +36013,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCsSs", + label = "Cs-(Cds-Cdd-S2d)CtCsSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -36003,8 +36021,8 @@ 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -36024,7 +36042,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -36044,7 +36062,7 @@ 2 Cb u0 {1,S} 3 Cd u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -36063,7 +36081,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -36083,7 +36101,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -36103,7 +36121,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -36116,7 +36134,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCsSs", + label = "Cs-(Cds-Cdd-S2d)CbCsSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -36124,8 +36142,8 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -36145,7 +36163,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -36165,7 +36183,7 @@ 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -36184,7 +36202,7 @@ 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -36203,7 +36221,7 @@ 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -36222,7 +36240,7 @@ 2 Cd u0 {1,S} 3 Cd u0 {1,S} 4 Cd u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -36234,14 +36252,14 @@ entry( index = -1, - label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ss", + label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} 8 C u0 {4,D} @@ -36256,14 +36274,14 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ss", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} 8 Cd u0 {4,D} @@ -36278,14 +36296,14 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ss", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} 8 Cdd u0 {4,D} @@ -36300,7 +36318,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ss", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -36308,10 +36326,10 @@ 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -36323,7 +36341,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ss", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -36331,7 +36349,7 @@ 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} 9 C u0 {5,D} @@ -36346,14 +36364,14 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ss", + label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} @@ -36368,7 +36386,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -36377,10 +36395,10 @@ 4 Cd u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Ss u0 {1,S} +7 S2s u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -36392,7 +36410,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -36401,9 +36419,9 @@ 4 Cd u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Ss u0 {1,S} +7 S2s u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -36416,7 +36434,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", + label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -36425,7 +36443,7 @@ 4 Cd u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Ss u0 {1,S} +7 S2s u0 {1,S} 8 Cd u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} @@ -36440,14 +36458,14 @@ entry( index = -1, - label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ss", + label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} @@ -36462,7 +36480,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -36472,10 +36490,10 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Ss u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +8 S2s u0 {1,S} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -36487,7 +36505,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -36497,9 +36515,9 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Ss u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +8 S2s u0 {1,S} +9 S2d u0 {5,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -36512,7 +36530,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -36522,8 +36540,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Ss u0 {1,S} -9 Sd u0 {5,D} +8 S2s u0 {1,S} +9 S2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -36537,7 +36555,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -36547,7 +36565,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Ss u0 {1,S} +8 S2s u0 {1,S} 9 C u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} @@ -36569,7 +36587,7 @@ 2 Ct u0 {1,S} 3 Cd u0 {1,S} 4 Cd u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -36588,7 +36606,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -36609,7 +36627,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, @@ -36630,7 +36648,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, @@ -36644,7 +36662,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -36652,9 +36670,9 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -36674,7 +36692,7 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} 8 C u0 {4,D} """, @@ -36695,7 +36713,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, @@ -36709,7 +36727,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -36718,9 +36736,9 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -36732,7 +36750,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -36741,8 +36759,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -36764,7 +36782,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} -7 Ss u0 {1,S} +7 S2s u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} """, @@ -36785,7 +36803,7 @@ 2 Cb u0 {1,S} 3 Cd u0 {1,S} 4 Cd u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -36804,7 +36822,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -36825,7 +36843,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, @@ -36846,7 +36864,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, @@ -36860,7 +36878,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -36868,9 +36886,9 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -36890,7 +36908,7 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} 8 C u0 {4,D} """, @@ -36911,7 +36929,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, @@ -36925,7 +36943,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -36934,9 +36952,9 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -36948,7 +36966,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -36957,8 +36975,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -36980,7 +36998,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} -7 Ss u0 {1,S} +7 S2s u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} """, @@ -37001,7 +37019,7 @@ 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 Cd u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37020,7 +37038,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -37040,7 +37058,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -37060,7 +37078,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -37073,7 +37091,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCtSs", + label = "Cs-(Cds-Cdd-S2d)CtCtSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -37081,8 +37099,8 @@ 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37102,7 +37120,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -37122,7 +37140,7 @@ 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 Cd u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37141,7 +37159,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -37161,7 +37179,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -37181,7 +37199,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -37194,7 +37212,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCtSs", + label = "Cs-(Cds-Cdd-S2d)CbCtSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -37202,8 +37220,8 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37223,7 +37241,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -37243,7 +37261,7 @@ 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Cd u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37262,7 +37280,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -37282,7 +37300,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -37302,7 +37320,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -37315,7 +37333,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCbSs", + label = "Cs-(Cds-Cdd-S2d)CbCbSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -37323,8 +37341,8 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37344,7 +37362,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -37364,7 +37382,7 @@ 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37383,7 +37401,7 @@ 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37402,7 +37420,7 @@ 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37421,7 +37439,7 @@ 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37440,8 +37458,8 @@ 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37460,8 +37478,8 @@ 2 CS u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37473,17 +37491,17 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cd)(Cds-Cd)Ss", + label = "Cs-C=S(Cds-Cd)(Cds-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37495,17 +37513,17 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Ss", + label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37517,7 +37535,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", + label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -37526,8 +37544,8 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Ss u0 {1,S} -8 Sd u0 {4,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -37541,7 +37559,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -37550,9 +37568,9 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Ss u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -37565,7 +37583,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -37574,10 +37592,10 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Ss u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -37589,17 +37607,17 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Ss", + label = "Cs-C=S(Cds-Cdd)(Cds-Cds)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37611,7 +37629,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ss", + label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -37619,9 +37637,9 @@ 3 CS u0 {1,S} {8,D} 4 Cd u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} +8 S2d u0 {3,D} 9 C u0 {5,D} """, thermo = None, @@ -37634,7 +37652,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ss", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -37642,10 +37660,10 @@ 3 CS u0 {1,S} {8,D} 4 Cd u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} -9 Sd u0 {5,D} +8 S2d u0 {3,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -37657,17 +37675,17 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cds)Ss", + label = "Cs-C=S(Cds-Cds)(Cds-Cds)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37686,9 +37704,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37707,9 +37725,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37728,9 +37746,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37742,7 +37760,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CtSs", + label = "Cs-C=S(Cds-Cdd-S2d)CtSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -37750,9 +37768,9 @@ 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -37772,8 +37790,8 @@ 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -37793,8 +37811,8 @@ 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37813,10 +37831,10 @@ 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} -5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -37828,17 +37846,17 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cd)Ss", + label = "Cs-C=SC=S(Cds-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} 4 Cd u0 {1,S} {6,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37850,17 +37868,17 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cds)Ss", + label = "Cs-C=SC=S(Cds-Cds)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} 4 Cd u0 {1,S} {6,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37872,17 +37890,17 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd)Ss", + label = "Cs-C=SC=S(Cds-Cdd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} 4 Cd u0 {1,S} {6,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37894,7 +37912,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)Ss", + label = "Cs-C=SC=S(Cds-Cdd-S2d)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -37902,10 +37920,10 @@ 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Ss u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -37917,7 +37935,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Cd)Ss", + label = "Cs-C=SC=S(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -37925,9 +37943,9 @@ 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Ss u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -37947,8 +37965,8 @@ 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37967,9 +37985,9 @@ 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37988,9 +38006,9 @@ 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -38009,8 +38027,8 @@ 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38029,9 +38047,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38050,9 +38068,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38072,8 +38090,8 @@ 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -38086,7 +38104,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CbSs", + label = "Cs-C=S(Cds-Cdd-S2d)CbSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -38094,9 +38112,9 @@ 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -38115,9 +38133,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38136,8 +38154,8 @@ 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38156,9 +38174,9 @@ 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -38177,9 +38195,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38198,9 +38216,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38219,9 +38237,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38233,7 +38251,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CsSs", + label = "Cs-C=S(Cds-Cdd-S2d)CsSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -38241,9 +38259,9 @@ 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -38263,8 +38281,8 @@ 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -38283,8 +38301,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38302,8 +38320,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -38326,8 +38344,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38345,8 +38363,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -38365,8 +38383,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -38385,8 +38403,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -38399,16 +38417,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsSsSs", + label = "Cs-(Cds-Cdd-S2d)CsSsSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -38427,8 +38445,8 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} +5 S2s u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -38447,8 +38465,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} 3 Cd u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38466,8 +38484,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -38487,8 +38505,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, @@ -38508,8 +38526,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, @@ -38523,17 +38541,17 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)SsSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)SsSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} -6 Ss u0 {1,S} +5 S2s u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -38552,8 +38570,8 @@ 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} -6 Ss u0 {1,S} +5 S2s u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} 8 C u0 {4,D} """, @@ -38573,8 +38591,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, @@ -38588,7 +38606,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)SsSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -38596,10 +38614,10 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Ss u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +6 S2s u0 {1,S} +7 S2s u0 {1,S} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -38611,7 +38629,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)SsSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -38619,9 +38637,9 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Ss u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} +6 S2s u0 {1,S} +7 S2s u0 {1,S} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -38642,8 +38660,8 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Ss u0 {1,S} -7 Ss u0 {1,S} +6 S2s u0 {1,S} +7 S2s u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} """, @@ -38663,8 +38681,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38682,8 +38700,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Cd u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38701,8 +38719,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -38721,8 +38739,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -38741,8 +38759,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -38755,16 +38773,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtSsSs", + label = "Cs-(Cds-Cdd-S2d)CtSsSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -38783,8 +38801,8 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} +5 S2s u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -38803,8 +38821,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38822,8 +38840,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38841,8 +38859,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cd u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38860,8 +38878,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -38880,8 +38898,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -38900,8 +38918,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -38914,16 +38932,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbSsSs", + label = "Cs-(Cds-Cdd-S2d)CbSsSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -38942,8 +38960,8 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} +5 S2s u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -38962,8 +38980,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38981,8 +38999,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -39000,9 +39018,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39020,10 +39038,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39041,10 +39059,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39063,9 +39081,9 @@ 2 Cd u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2s u0 {1,S} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -39078,17 +39096,17 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)SsSs", + label = "Cs-C=S(Cds-Cdd-S2d)SsSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +5 S2s u0 {1,S} +6 S2s u0 {1,S} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -39106,10 +39124,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39127,10 +39145,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +4 S2s u0 {1,S} +5 S2s u0 {1,S} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -39148,9 +39166,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39168,9 +39186,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39187,9 +39205,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -39206,9 +39224,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -39230,9 +39248,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -39249,9 +39267,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -39269,9 +39287,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -39289,9 +39307,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -39304,16 +39322,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)SsSsSs", + label = "Cs-(Cds-Cdd-S2d)SsSsSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +4 S2s u0 {1,S} +5 S2s u0 {1,S} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -39331,9 +39349,9 @@ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -39351,9 +39369,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -39370,9 +39388,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -39389,10 +39407,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39408,10 +39426,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -39428,8 +39446,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -39447,8 +39465,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -39471,8 +39489,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -39490,8 +39508,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} """, @@ -39510,8 +39528,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} """, @@ -39530,8 +39548,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} """, @@ -39545,16 +39563,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)SsSsH", + label = "Cs-(Cds-Cdd-S2d)SsSsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -39572,8 +39590,8 @@ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} """, @@ -39592,8 +39610,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -39611,8 +39629,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -39630,10 +39648,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39651,7 +39669,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -39670,7 +39688,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -39694,7 +39712,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -39718,7 +39736,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} """, @@ -39738,7 +39756,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} """, @@ -39758,7 +39776,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} """, @@ -39772,16 +39790,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsSsH", + label = "Cs-(Cds-Cdd-S2d)CsSsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -39800,7 +39818,7 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} """, @@ -39820,7 +39838,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} 3 Cd u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -39839,7 +39857,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} @@ -39860,7 +39878,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} @@ -39881,7 +39899,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} 7 Cd u0 {3,D} @@ -39896,17 +39914,17 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)SsH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)SsH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -39925,7 +39943,7 @@ 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} 8 C u0 {4,D} @@ -39946,7 +39964,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} @@ -39961,7 +39979,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)SsH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -39969,10 +39987,10 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -39984,7 +40002,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)SsH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -39992,9 +40010,9 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -40015,7 +40033,7 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 H u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} @@ -40036,7 +40054,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -40060,7 +40078,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Cd u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -40079,7 +40097,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} """, @@ -40099,7 +40117,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} """, @@ -40119,7 +40137,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} """, @@ -40133,16 +40151,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtSsH", + label = "Cs-(Cds-Cdd-S2d)CtSsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -40161,7 +40179,7 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} """, @@ -40181,7 +40199,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -40200,7 +40218,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -40224,7 +40242,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cd u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -40243,7 +40261,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} """, @@ -40263,7 +40281,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} """, @@ -40283,7 +40301,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} """, @@ -40297,16 +40315,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbSsH", + label = "Cs-(Cds-Cdd-S2d)CbSsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -40325,7 +40343,7 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} """, @@ -40345,7 +40363,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -40364,7 +40382,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -40383,9 +40401,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40403,10 +40421,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -40424,9 +40442,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -40449,9 +40467,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40469,10 +40487,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40490,10 +40508,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40512,9 +40530,9 @@ 2 Cd u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -40527,17 +40545,17 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)SsH", + label = "Cs-C=S(Cds-Cdd-S2d)SsH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -40555,10 +40573,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40570,16 +40588,16 @@ entry( index = -1, - label = "Cs-CSsHH", + label = "Cs-CSHH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} -3 Ss u0 {1,S} +3 S u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, - thermo = None, + thermo = u'Cs-CsSsHH', shortDesc = u"""""", longDesc = u""" @@ -40594,7 +40612,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -40618,7 +40636,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -40642,7 +40660,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} @@ -40662,7 +40680,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} @@ -40682,7 +40700,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} @@ -40697,16 +40715,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)SsHH", + label = "Cs-(Cds-Cdd-S2d)SsHH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -40724,7 +40742,7 @@ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} @@ -40744,7 +40762,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -40768,7 +40786,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -40792,10 +40810,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41564,7 +41582,7 @@ 1 * Os u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} 3 H u0 {1,S} -4 Sd u0 {2,D} +4 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42145,13 +42163,13 @@ entry( index = 1461, - label = "Os-Cs(Cds-Sd)", + label = "Os-Cs(Cds-S2d)", group = """ 1 * Os u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 CS u0 {1,S} {4,D} -4 Sd u0 {3,D} +4 S2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42188,7 +42206,7 @@ """ 1 * S u0 """, - thermo = u'Ss-CsCs', + thermo = u'S2s-CsCs', shortDesc = u"""""", longDesc = u""" @@ -42198,10 +42216,10 @@ entry( index = -1, - label = "Sd", + label = "S2d", group = """ -1 * Sd u0 +1 * S2d u0 """, thermo = None, shortDesc = u"""""", @@ -42213,10 +42231,10 @@ entry( index = 1160, - label = "Sd-Cd", + label = "S2d-Cd", group = """ -1 * Sd u0 {2,D} +1 * S2d u0 {2,D} 2 CS u0 {1,D} """, thermo = ThermoData( @@ -42234,11 +42252,11 @@ entry( index = 1161, - label = "Sd-Sd", + label = "S2d-S2d", group = """ -1 * Sd u0 {2,D} -2 Sd u0 {1,D} +1 * S2d u0 {2,D} +2 S2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42255,10 +42273,10 @@ entry( index = -1, - label = "Ss", + label = "S2s", group = """ -1 * Ss u0 +1 * S2s u0 """, thermo = None, shortDesc = u"""""", @@ -42270,10 +42288,10 @@ entry( index = 1132, - label = "Ss-HH", + label = "S2s-HH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 H u0 {1,S} 3 H u0 {1,S} """, @@ -42292,10 +42310,10 @@ entry( index = -1, - label = "Ss-CH", + label = "S2s-CH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 C u0 {1,S} 3 H u0 {1,S} """, @@ -42309,10 +42327,10 @@ entry( index = 1133, - label = "Ss-CsH", + label = "S2s-CsH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 H u0 {1,S} """, @@ -42331,10 +42349,10 @@ entry( index = 1134, - label = "Ss-CdH", + label = "S2s-CdH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} 3 H u0 {1,S} """, @@ -42353,10 +42371,10 @@ entry( index = 1135, - label = "Ss-CtH", + label = "S2s-CtH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Ct u0 {1,S} 3 H u0 {1,S} """, @@ -42375,10 +42393,10 @@ entry( index = 1136, - label = "Ss-CbH", + label = "S2s-CbH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cb u0 {1,S} 3 H u0 {1,S} """, @@ -42397,10 +42415,10 @@ entry( index = 1462, - label = "Ss-COH", + label = "S2s-COH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} 3 H u0 {1,S} 4 Od u0 {2,D} @@ -42420,13 +42438,13 @@ entry( index = 1153, - label = "Ss-C=SH", + label = "S2s-C=SH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} 3 H u0 {1,S} -4 Sd u0 {2,D} +4 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42443,11 +42461,11 @@ entry( index = 1147, - label = "Ss-SsH", + label = "S2s-SsH", group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} 3 H u0 {1,S} """, thermo = ThermoData( @@ -42463,14 +42481,31 @@ """, ) +entry( + index = 1148, + label = "S2s-SH", + group = +""" +1 * S2s u0 {2,S} {3,S} +2 S ux {1,S} +3 H u0 {1,S} +""", + thermo = u'S2s-SsH', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + entry( index = 1152, - label = "Ss-SsSs", - group = + label = "S2s-SsSs", + group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42479,7 +42514,24 @@ S298 = (11.18,'cal/(mol*K)'), ), shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = + longDesc = +u""" + +""", +) + +entry( + index = 1152, + label = "S2s-SS", + group = +""" +1 * S2s u0 {2,S} {3,S} +2 S ux {1,S} +3 S ux {1,S} +""", + thermo = u'S2s-SsSs', + shortDesc = u""" """, + longDesc = u""" """, @@ -42487,14 +42539,31 @@ entry( index = -1, - label = "Ss-SsC", + label = "S2s-SC", + group = +""" +1 * S2s u0 {2,S} {3,S} +2 S ux {1,S} +3 C ux {1,S} +""", + thermo = u'S2s-SsC', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "S2s-SsC", group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} 3 C u0 {1,S} """, - thermo = None, + thermo = u'S2s-SsCs', shortDesc = u"""""", longDesc = u""" @@ -42504,11 +42573,11 @@ entry( index = 1148, - label = "Ss-SsCs", + label = "S2s-SsCs", group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} 3 Cs u0 {1,S} """, thermo = ThermoData( @@ -42526,11 +42595,11 @@ entry( index = 1149, - label = "Ss-SsCd", + label = "S2s-SsCd", group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} 3 Cd u0 {1,S} """, thermo = ThermoData( @@ -42548,11 +42617,11 @@ entry( index = 1150, - label = "Ss-SsCt", + label = "S2s-SsCt", group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} 3 Ct u0 {1,S} """, thermo = ThermoData( @@ -42570,11 +42639,11 @@ entry( index = 1151, - label = "Ss-SsCb", + label = "S2s-SsCb", group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} 3 Cb u0 {1,S} """, thermo = ThermoData( @@ -42592,13 +42661,13 @@ entry( index = 1159, - label = "Ss-C=SSs", + label = "S2s-C=SSs", group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} 3 CS u0 {1,S} {4,D} -4 Sd u0 {3,D} +4 S2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42615,10 +42684,10 @@ entry( index = -1, - label = "Ss-CC", + label = "S2s-CC", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 C u0 {1,S} 3 C u0 {1,S} """, @@ -42632,10 +42701,10 @@ entry( index = 1137, - label = "Ss-CsCs", + label = "S2s-CsCs", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} """, @@ -42654,10 +42723,10 @@ entry( index = 1138, - label = "Ss-CsCd", + label = "S2s-CsCd", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 Cd u0 {1,S} """, @@ -42676,10 +42745,10 @@ entry( index = 1463, - label = "Ss-CsCO", + label = "S2s-CsCO", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 CO u0 {1,S} {4,D} 4 Od u0 {3,D} @@ -42699,10 +42768,10 @@ entry( index = 1139, - label = "Ss-CsCt", + label = "S2s-CsCt", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 Ct u0 {1,S} """, @@ -42721,10 +42790,10 @@ entry( index = 1140, - label = "Ss-CsCb", + label = "S2s-CsCb", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 Cb u0 {1,S} """, @@ -42743,10 +42812,10 @@ entry( index = 1141, - label = "Ss-CdCd", + label = "S2s-CdCd", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} 3 Cd u0 {1,S} """, @@ -42765,10 +42834,10 @@ entry( index = 1142, - label = "Ss-CdCt", + label = "S2s-CdCt", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} 3 Ct u0 {1,S} """, @@ -42787,10 +42856,10 @@ entry( index = 1143, - label = "Ss-CdCb", + label = "S2s-CdCb", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} 3 Cb u0 {1,S} """, @@ -42809,10 +42878,10 @@ entry( index = 1144, - label = "Ss-CtCt", + label = "S2s-CtCt", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} """, @@ -42831,10 +42900,10 @@ entry( index = 1145, - label = "Ss-CtCb", + label = "S2s-CtCb", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Ct u0 {1,S} 3 Cb u0 {1,S} """, @@ -42853,10 +42922,10 @@ entry( index = 1146, - label = "Ss-CbCb", + label = "S2s-CbCb", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} """, @@ -42875,13 +42944,13 @@ entry( index = 1154, - label = "Ss-C=SCs", + label = "S2s-C=SCs", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 CS u0 {1,S} {4,D} -4 Sd u0 {3,D} +4 S2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42898,13 +42967,13 @@ entry( index = 1156, - label = "Ss-C=SCt", + label = "S2s-C=SCt", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} 3 Ct u0 {1,S} -4 Sd u0 {2,D} +4 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42921,14 +42990,14 @@ entry( index = 1158, - label = "Ss-C=SC=S", + label = "S2s-C=SC=S", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} 3 CS u0 {1,S} {5,D} -4 Sd u0 {2,D} -5 Sd u0 {3,D} +4 S2d u0 {2,D} +5 S2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42945,13 +43014,13 @@ entry( index = 1155, - label = "Ss-C=SCd", + label = "S2s-C=SCd", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} 3 CS u0 {1,S} {4,D} -4 Sd u0 {3,D} +4 S2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42968,13 +43037,13 @@ entry( index = 1157, - label = "Ss-C=SCb", + label = "S2s-C=SCb", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} 3 Cb u0 {1,S} -4 Sd u0 {2,D} +4 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -44545,6 +44614,1544 @@ Calculated by subtracting the data for the Ct-CtCs group (Ct-Cs STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714) from respective values from thermo_DFT_CCSDTF12_BAC data for the HCN species. """, ) + +entry( + index = 2000, + label = "S2s-OH", + group = +""" +1 * S2s u0 p2 {2,S} {3,S} +2 O ux {1,S} +3 H ux (1,S) +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.375242,7.175269,7.610080,8.218216,8.831365,9.168756,9.645465],'cal/(mol*K)'), + H298 = (-19.117854,'kcal/mol'), + S298 = (40.454187,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2001, + label = "S4d-OdCC", + group = +""" +1 * S4d u0 p1 {2,D} {3,S} {4,S} +2 O ux {1,D} +3 C ux (1,S) +4 C ux (1,S) +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([2.888855,3.135098,3.188062,3.187031,3.292516,3.289757,3.066694],'cal/(mol*K)'), + H298 = (18.528949,'kcal/mol'), + S298 = (-8.399676,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2002, + label = "S4d-OdCO", + group = +""" +1 * S4d u0 p1 {2,D} {3,S} {4,S} +2 O ux {1,D} +3 C ux (1,S) +4 O ux (1,S) +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([2.432143,2.706286,2.723855,2.705414,2.931789,3.009598,2.911685],'cal/(mol*K)'), + H298 = (3.049630,'kcal/mol'), + S298 = (-1.397962,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2003, + label = "S4d-OdCS", + group = +""" +1 * S4d u0 p1 {2,D} {3,S} {4,S} +2 O ux {1,D} +3 C ux (1,S) +4 S ux (1,S) +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.912605,3.735098,3.561812,3.428781,3.218216,3.276757,3.069194],'cal/(mol*K)'), + H298 = (11.539199,'kcal/mol'), + S298 = (-4.733426,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2004, + label = "S4d-OdSS", + group = +""" +1 * S4d u0 p1 {2,D} {3,S} {4,S} +2 O ux {1,D} +3 S ux (1,S) +4 S ux (1,S) +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([2.315605,1.876098,1.453312,1.170781,0.862016,0.701757,0.533194],'cal/(mol*K)'), + H298 = (9.023699,'kcal/mol'), + S298 = (-4.839926,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2005, + label = "S4d-OdHH", + group = +""" +1 * S4d u0 p1 {2,D} {3,S} {4,S} +2 O ux {1,D} +3 H ux (1,S) +4 H ux (1,S) +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.936605,4.772098,5.726312,6.511781,7.670016,8.382757,9.302194],'cal/(mol*K)'), + H298 = (21.187699,'kcal/mol'), + S298 = (39.444074,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2006, + label = "S4d-OdCH", + group = +""" +1 * S4d u0 p1 {2,D} {3,S} {4,S} +2 O ux {1,D} +3 C ux (1,S) +4 H ux (1,S) +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([2.985939,3.577431,4.109645,4.540781,5.141683,5.564757,6.160194],'cal/(mol*K)'), + H298 = (19.823033,'kcal/mol'), + S298 = (16.661740,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2007, + label = "S4d-OdSH", + group = +""" +1 * S4d u0 p1 {2,D} {3,S} {4,S} +2 O ux {1,D} +3 S ux (1,S) +4 H ux (1,S) +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.323605,3.712098,3.971312,4.203781,4.672016,5.041757,5.598194],'cal/(mol*K)'), + H298 = (14.417699,'kcal/mol'), + S298 = (18.380074,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2008, + label = "S4d-OdOH", + group = +""" +1 * S4d u0 p1 {2,D} {3,S} {4,S} +2 O ux {1,D} +3 O ux (1,S) +4 H ux (1,S) +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([2.492810,3.227619,3.964521,4.429081,5.100789,5.441265,5.959685],'cal/(mol*K)'), + H298 = (5.346963,'kcal/mol'), + S298 = (22.491038,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2009, + label = "S4d-OdOO", + group = +""" +1 * S4d u0 p1 {2,D} {3,S} {4,S} +2 O ux {1,D} +3 O ux (1,S) +4 O ux (1,S) +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.461986,-0.040859,0.304731,0.275381,0.476562,0.540772,0.485176],'cal/(mol*K)'), + H298 = (37.672227,'kcal/mol'), + S298 = (1.923003,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2010, + label = "S4d-OdOS", + group = +""" +1 * S4d u0 p1 {2,D} {3,S} {4,S} +2 O ux {1,D} +3 O ux (1,S) +4 S ux (1,S) +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.009810,2.893619,2.660521,2.508081,2.528789,2.537265,2.493685],'cal/(mol*K)'), + H298 = (-1.318037,'kcal/mol'), + S298 = (1.383038,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2011, + label = "S4dd-OdOd", + group = +""" +1 * S4dd u0 p1 {2,D} {3,D} +2 O ux p2 {1,D} +3 O ux p2 (1,D) +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-1.646789,-2.305805,-2.747376,-3.166439,-3.749968,-4.204485,-4.665611],'cal/(mol*K)'), + H298 = (-6.024601,'kcal/mol'), + S298 = (23.658147,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2012, + label = "S4dd-CdOd", + group = +""" +1 * S4dd u0 p1 {2,D} {3,D} +2 C ux {1,D} +3 O ux (1,D) +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-2.288395,-2.138902,-2.225688,-2.443219,-2.724984,-2.960243,-3.413806],'cal/(mol*K)'), + H298 = (-3.657301,'kcal/mol'), + S298 = (-11.861926,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2013, + label = "S6dd-OdOdCC", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 O ux {1,D} +3 O ux {1,D} +4 C ux {1,S} +5 C ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.455711,0.522445,0.455624,0.358811,0.423032,0.351765,-0.051361],'cal/(mol*K)'), + H298 = (-3.242351,'kcal/mol'), + S298 = (-22.401353,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2014, + label = "S6dd-OdOdCH", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 O ux {1,D} +3 O ux {1,D} +4 C ux {1,S} +5 H ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.177789,0.307529,0.723291,1.039561,1.637365,1.959181,2.431389],'cal/(mol*K)'), + H298 = (1.771732,'kcal/mol'), + S298 = (2.719480,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2015, + label = "S6dd-OdOdSH", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 O ux {1,D} +3 O ux {1,D} +4 S ux {1,S} +5 H ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.280211,0.611195,0.787624,0.910561,1.252032,1.528515,1.972389],'cal/(mol*K)'), + H298 = (2.659399,'kcal/mol'), + S298 = (4.305147,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2016, + label = "S6dd-OdOdCO", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 O ux {1,D} +3 O ux {1,D} +4 C ux {1,S} +5 O ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-1.854252,-1.696950,-1.733500,-1.845805,-1.727528,-1.737978,-1.971120],'cal/(mol*K)'), + H298 = (-20.444004,'kcal/mol'), + S298 = (-17.098555,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2017, + label = "S6dd-OdOdCS", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 O ux {1,D} +3 O ux {1,D} +4 C ux {1,S} +5 S ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.183211,0.964195,0.674624,0.405561,0.105032,-0.147485,-0.599611],'cal/(mol*K)'), + H298 = (-3.263601,'kcal/mol'), + S298 = (-18.726853,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2018, + label = "S6dd-OdOdSS", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 O ux {1,D} +3 O ux {1,D} +4 S ux {1,S} +5 S ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.274211,0.926195,0.436624,0.059561,-0.373968,-0.651485,-1.015611],'cal/(mol*K)'), + H298 = (0.115399,'kcal/mol'), + S298 = (-19.582853,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2019, + label = "S6dd-OdOdHH", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 O ux {1,D} +3 O ux {1,D} +4 H ux {1,S} +5 H ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.223789,0.324195,1.149624,1.834561,2.893032,3.688515,4.973389],'cal/(mol*K)'), + H298 = (7.327399,'kcal/mol'), + S298 = (24.717147,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2020, + label = "S6dd-OdOdOO", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 O ux {1,D} +3 O ux {1,D} +4 O ux {1,S} +5 O ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.554381,-1.284762,-1.660957,-2.081838,-2.368422,-2.637471,-2.740629],'cal/(mol*K)'), + H298 = (-35.426074,'kcal/mol'), + S298 = (-9.567924,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2021, + label = "S6dd-OdOdOH", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 O ux {1,D} +3 O ux {1,D} +4 O ux {1,S} +5 H ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-1.261585,-0.773283,-0.237167,0.033862,0.710805,1.179022,1.822880],'cal/(mol*K)'), + H298 = (-16.339337,'kcal/mol'), + S298 = (7.929112,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2022, + label = "S6dd-OdOdOS", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 O ux {1,D} +3 O ux {1,D} +4 O ux {1,S} +5 S ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.036585,-0.173283,-0.474167,0.278862,-0.811195,-0.894978,-1.080120],'cal/(mol*K)'), + H298 = (-15.479337,'kcal/mol'), + S298 = (-13.406888,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2023, + label = "S6ddd-OdOdOd", + group = +""" +1 * S6ddd u0 p0 {2,D} {3,D} {4,D} +2 O ux {1,D} +3 O ux {1,D} +4 O ux {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-4.610184,-5.313707,-5.751064,-6.244658,-6.999952,-7.691728,-8.393417],'cal/(mol*K)'), + H298 = (2.863098,'kcal/mol'), + S298 = (7.892221,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2024, + label = "Od-Sd", + group = +""" +1 * Od u0 {2,D} +2 S ux {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.593395,6.357902,6.933688,7.438219,8.149984,8.617243,9.137806],'cal/(mol*K)'), + H298 = (-32.487699,'kcal/mol'), + S298 = (17.815926,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2025, + label = "Os-CsS6dd", + group = +""" +1 * Os u0 {2,S} {3,S} +2 S6dd ux {1,S} +3 Cs ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.631054,4.453556,5.049900,5.572096,6.211867,6.618059,6.828744],'cal/(mol*K)'), + H298 = (-22.450406,'kcal/mol'), + S298 = (0.891093,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2032, + label = "Os-CsS4d", + group = +""" +1 * Os u0 {2,S} {3,S} +2 S4d ux {1,S} +3 Cs ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.238,5.483,5.734,6.092,6.521,6.794,7.037],'cal/(mol*K)'), + H298 = (-49.470,'kcal/mol'), + S298 = (3.776,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2026, + label = "Os-S4dH", + group = +""" +1 * Os u0 {2,S} {3,S} +2 S4d ux {1,S} +3 H ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.493796,6.254478,6.751791,7.142700,7.569227,7.891493,8.442509],'cal/(mol*K)'), + H298 = (-37.359264,'kcal/mol'), + S298 = (24.173035,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2027, + label = "Os-SH", + group = +""" +1 * Os u0 {2,S} {3,S} +2 S ux {1,S} +3 H ux {1,S} +""", + thermo = u'Os-S4dH', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2028, + label = "Os-CS", + group = +""" +1 * Os u0 {2,S} {3,S} +2 S ux {1,S} +3 C ux {1,S} +""", + thermo = u'Os-CsS6dd', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2029, + label = "S4dd", + group = +""" +1 * S4dd u0 +""", + thermo = u'S4dd-OdOd', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2030, + label = "S4d", + group = +""" +1 * S4d u0 +""", + thermo = u'S4d-Od', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2030, + label = "S6ddd", + group = +""" +1 * S6ddd u0 +""", + thermo = u'S6ddd-OdOdOd', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2031, + label = "S6dd", + group = +""" +1 * S6dd u0 +""", + thermo = u'S6dd-OdOd', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2032, + label = "S4s", + group = +""" +1 * S4s u0 +""", + thermo = u'S4s-CCCH', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Couldn't converge these geometries to calculate values and so I copied the S6s values that seem similarly unfavorable +""", +) + +entry( + index = 2033, + label = "S4s-CCCH", + group = +""" +1 * S4s u0 p1 {2,S} {3,S} {4,S} {5,S} +2 C ux {1,S} +3 C ux {1,S} +4 C ux {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.893,11.821,12.392,12.853,13.627,14.09,14.51],'cal/(mol*K)'), + H298 = (82.151,'kcal/mol'), + S298 = (-10.446,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +calculated CBS-QB3 July 2017 +""", +) + +entry( + index = 2034, + label = "S6s", + group = +""" +1 * S6s u0 +""", + thermo = u'S6s-CCCCCH', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2035, + label = "S6s-CCCCCH", + group = +""" +1 * S6s u0 p0 {2,S} {3,S} {4,S} {5,S} {6,S} {7,S} +2 C ux {1,S} +3 C ux {1,S} +4 C ux {1,S} +5 C ux {1,S} +6 C ux {1,S} +7 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.483,10.309,11.463,12.376,13.821,14.62,15.158],'cal/(mol*K)'), + H298 = (126.031,'kcal/mol'), + S298 = (-63.166,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Calculated at CBS-QB3, June 2017 +""", +) + +entry( + index = 2036, + label = "S4s-OCCH", + group = +""" +1 * S4s u0 p1 {2,S} {3,S} {4,S} {5,S} +2 O ux {1,S} +3 C ux {1,S} +4 C ux {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.11,9.941,10.642,11.241,12.366,13.05,13.715],'cal/(mol*K)'), + H298 = (46.591,'kcal/mol'), + S298 = (-4.194,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +calculated CBS-QB3 July 2017 +""", +) + +entry( + index = 2037, + label = "S6s-OCCCCH", + group = +""" +1 * S6s u0 p0 {2,S} {3,S} {4,S} {5,S} {6,S} {7,S} +2 O ux {1,S} +3 C ux {1,S} +4 C ux {1,S} +5 C ux {1,S} +6 C ux {1,S} +7 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.128,12.799,14.042,15.058,16.795,17.769,18.466],'cal/(mol*K)'), + H298 = (97.768,'kcal/mol'), + S298 = (-48.917,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +calculated CBS-QB3 July 2017 +""", +) + +entry( + index = 2038, + label = "S6d-OdOCCH", + group = +""" +1 * S6d u0 p0 {2,S} {3,S} {4,S} {5,D} {6,S} +2 O ux {1,S} +3 C ux {1,S} +4 C ux {1,S} +5 O ux {1,D} +6 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.9,5.741,6.537,7.209,8.526,9.368,10.229],'cal/(mol*K)'), + H298 = (45.178,'kcal/mol'), + S298 = (-20.801,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +calculated CBS-QB3 July 2017 +""", +) + +entry( + index = 2039, + label = "S6d-OdCCCH", + group = +""" +1 * S6d u0 p0 {2,S} {3,S} {4,S} {5,D} {6,S} +2 C ux {1,S} +3 C ux {1,S} +4 C ux {1,S} +5 O ux {1,D} +6 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.322,7.51,8.346,8.982,10.005,10.555,10.874],'cal/(mol*K)'), + H298 = (78.908,'kcal/mol'), + S298 = (-25.074,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +calculated CBS-QB3 July 2017 +""", +) + +entry( + index = 2040, + label = "S6d", + group = +""" +1 * S6d u0 +""", + thermo = u'S6d-OdCCCH', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2041, + label = "S4d-Od", + group = +""" +1 * S6d ux p1 {2,D} +2 Od u0 {1,D} +""", + thermo = u'S4d-OdCC', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2042, + label = "S4d-Cd", + group = +""" +1 * S4d ux p1 {2,D} +2 C ux {1,D} +""", + thermo = u'S4d-CdCC', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2043, + label = "S4t", + group = +""" +1 * S4t u0 +""", + thermo = u'S4t-CtC', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2044, + label = "S6dd-OdOd", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} +2 O u0 {1,D} +3 O u0 {1,D} +""", + thermo = u'S6dd-OdOdCC', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2045, + label = "S6dd-OdCd", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} +2 O u0 {1,D} +3 C ux {1,D} +""", + thermo = u'S6dd-OdCdCC', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2046, + label = "S6dd-CdCd", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} +2 C ux {1,D} +3 C ux {1,D} +""", + thermo = u'S6dd-CdCdCC', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2047, + label = "S6t", + group = +""" +1 * S6t u0 +""", + thermo = u'S6t-CtCCC', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2048, + label = "S6td", + group = +""" +1 * S6td u0 +""", + thermo = u'S6td-CtCdC', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2050, + label = "S4d-CdCC", + group = +""" +1 * S4d u0 p1 {2,D} {3,S} {4,S} +2 C ux {1,D} +3 C ux {1,S} +4 C ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([2.603000,3.012000,3.058000,3.097000,3.201000,3.182000,2.870000],'cal/(mol*K)'), + H298 = (31.014000,'kcal/mol'), + S298 = (-42.367000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2051, + label = "S4d-CdCH", + group = +""" +1 * S4d u0 p1 {2,D} {3,S} {4,S} +2 C ux {1,D} +3 C ux {1,S} +4 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.573000,4.523000,5.114000,5.631000,6.477000,7.019000,7.545000],'cal/(mol*K)'), + H298 = (30.320000,'kcal/mol'), + S298 = (-18.151000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2052, + label = "S4d-CdHH", + group = +""" +1 * S4d u0 p1 {2,D} {3,S} {4,S} +2 C ux {1,D} +3 H u0 {1,S} +4 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([2.065000,3.028000,3.939000,4.732000,5.989000,6.922000,8.211000],'cal/(mol*K)'), + H298 = (29.538000,'kcal/mol'), + S298 = (2.233000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2053, + label = "S4d-CdOC", + group = +""" +1 * S4d u0 p1 {2,D} {3,S} {4,S} +2 C ux {1,D} +3 O ux {1,S} +4 C ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([2.653000,3.396000,3.542000,3.670000,4.072000,4.268000,4.255000],'cal/(mol*K)'), + H298 = (12.526000,'kcal/mol'), + S298 = (-36.350000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2054, + label = "S4d-CdOH", + group = +""" +1 * S4d u0 p1 {2,D} {3,S} {4,S} +2 C ux {1,D} +3 O ux {1,S} +4 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.997000,3.096000,3.859000,4.369000,5.350000,6.011000,6.786000],'cal/(mol*K)'), + H298 = (12.531000,'kcal/mol'), + S298 = (-14.179000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2055, + label = "S4t-CtC", + group = +""" +1 * S4t u0 p1 {2,T} {3,S} +2 C ux {1,T} +3 C ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.533000,7.266000,7.840000,8.290000,8.876000,9.294000,8.752000],'cal/(mol*K)'), + H298 = (48.670000,'kcal/mol'), + S298 = (31.147000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2056, + label = "S4t-CtH", + group = +""" +1 * S4t u0 p1 {2,T} {3,S} +2 C ux {1,T} +3 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.698000,7.729000,8.652000,9.394000,10.420000,11.213000,11.372000],'cal/(mol*K)'), + H298 = (45.850000,'kcal/mol'), + S298 = (50.731000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2057, + label = "S4t-CtO", + group = +""" +1 * S4t u0 p1 {2,T} {3,S} +2 C ux {1,T} +3 O ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.969000,6.775000,7.231000,7.522000,8.093000,8.525000,8.120000],'cal/(mol*K)'), + H298 = (32.962000,'kcal/mol'), + S298 = (34.840000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2058, + label = "S6dd-CdCdCC", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 C ux {1,D} +3 C ux {1,D} +4 C ux {1,S} +5 C ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.940000,3.180000,3.273000,3.329000,3.438000,3.360000,2.791000],'cal/(mol*K)'), + H298 = (50.829000,'kcal/mol'), + S298 = (-92.761000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2059, + label = "S6dd-CdCdCH", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 C ux {1,D} +3 C ux {1,D} +4 C ux {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.723000,2.459000,3.243000,3.794000,4.673000,5.177000,5.474000],'cal/(mol*K)'), + H298 = (51.525000,'kcal/mol'), + S298 = (-68.596000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2060, + label = "S6dd-CdCdOC", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 C ux {1,D} +3 C ux {1,D} +4 O ux {1,S} +5 C ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.174000,1.448000,1.816000,1.939000,2.317000,2.438000,2.169000],'cal/(mol*K)'), + H298 = (30.067000,'kcal/mol'), + S298 = (-87.915000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2061, + label = "S6dd-OdCdCC", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 O u0 {1,D} +3 C ux {1,D} +4 C ux {1,S} +5 C ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.700000,0.847000,0.690000,0.524000,0.333000,0.086000,-0.563000],'cal/(mol*K)'), + H298 = (31.179000,'kcal/mol'), + S298 = (-55.567000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2062, + label = "S6dd-OdCdCH", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 O u0 {1,D} +3 C ux {1,D} +4 C ux {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.622000,1.629000,2.125000,2.487000,3.131000,3.527000,3.884000],'cal/(mol*K)'), + H298 = (30.753000,'kcal/mol'), + S298 = (-32.241000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2063, + label = "S6dd-OdCdOC", + group = +""" +1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} +2 O u0 {1,D} +3 C ux {1,D} +4 C ux {1,S} +5 O ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.654000,1.211000,1.139000,1.059000,1.169000,1.145000,0.827000],'cal/(mol*K)'), + H298 = (9.988000,'kcal/mol'), + S298 = (-49.686000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2064, + label = "S6t-CtCCC", + group = +""" +1 * S6t u0 p0 {2,T} {3,S} {4,S} {5,S} +2 C ux {1,T} +3 C ux {1,S} +4 C ux {1,S} +5 C ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.781000,9.394000,9.665000,9.870000,10.176000,10.356000,9.457000],'cal/(mol*K)'), + H298 = (111.352000,'kcal/mol'), + S298 = (-14.809000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2065, + label = "S6t-CtHHH", + group = +""" +1 * S6t u0 p0 {2,T} {3,S} {4,S} {5,S} +2 C ux {1,T} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.833000,8.382000,10.059000,11.686000,14.258000,16.070000,17.710000],'cal/(mol*K)'), + H298 = (119.296000,'kcal/mol'), + S298 = (51.430000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2066, + label = "S6t-CtOCC", + group = +""" +1 * S6t u0 p0 {2,T} {3,S} {4,S} {5,S} +2 C ux {1,T} +3 C ux {1,S} +4 C ux {1,S} +5 O ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.515000,10.596000,11.260000,11.820000,12.786000,13.372000,12.864000],'cal/(mol*K)'), + H298 = (79.523000,'kcal/mol'), + S298 = (-8.660000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2067, + label = "S6t-CtOCH", + group = +""" +1 * S6t u0 p0 {2,T} {3,S} {4,S} {5,S} +2 C ux {1,T} +3 C ux {1,S} +4 O ux {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.542000,10.244000,11.393000,12.379000,14.034000,15.174000,15.561000],'cal/(mol*K)'), + H298 = (81.061000,'kcal/mol'), + S298 = (14.245000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2068, + label = "S6td-CtCdC", + group = +""" +1 * S6td u0 p0 {2,T} {3,D} {4,S} +2 C ux {1,T} +3 C ux {1,D} +4 C ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.160000,6.239000,6.589000,6.881000,7.277000,7.519000,6.639000],'cal/(mol*K)'), + H298 = (76.045000,'kcal/mol'), + S298 = (-18.207000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2069, + label = "S6td-CtOdC", + group = +""" +1 * S6td u0 p0 {2,T} {3,D} {4,S} +2 C ux {1,T} +3 O u0 {1,D} +4 C ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.171000,4.756000,5.117000,5.379000,5.738000,5.957000,5.111000],'cal/(mol*K)'), + H298 = (56.938000,'kcal/mol'), + S298 = (16.883000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + +entry( + index = 2070, + label = "S6td-CtOdH", + group = +""" +1 * S6td u0 p0 {2,T} {3,D} {4,S} +2 C ux {1,T} +3 O u0 {1,D} +4 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.226000,5.131000,5.902000,6.444000,7.232000,7.831000,7.717000],'cal/(mol*K)'), + H298 = (58.170000,'kcal/mol'), + S298 = (38.515000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Based on CBS-QB3 calculations and group values for Carbon and Oxygen groups already present in the database, 7/2017, Ryan Gillis +""", +) + tree( """ @@ -44557,7 +46164,7 @@ L3: Cb L4: Cb-H L4: Cb-Os - L4: Cb-Ss + L4: Cb-S2s L4: Cb-N3s L4: Cb-C L5: Cb-Cs @@ -44567,7 +46174,7 @@ L7: Cb-(Cds-Cds) L7: Cb-(Cds-Cdd) L8: Cb-(Cds-Cdd-Od) - L8: Cb-(Cds-Cdd-Sd) + L8: Cb-(Cds-Cdd-S2d) L8: Cb-(Cds-Cdd-Cd) L5: Cb-Ct L6: Cb-(CtN3t) @@ -44591,7 +46198,7 @@ L7: Ct-Ct(Cds-Cds) L7: Ct-Ct(Cds-Cdd) L8: Ct-Ct(Cds-Cdd-Od) - L8: Ct-Ct(Cds-Cdd-Sd) + L8: Ct-Ct(Cds-Cdd-S2d) L8: Ct-Ct(Cds-Cdd-Cd) L5: Ct-CtCt L6: Ct-Ct(CtN3t) @@ -44610,18 +46217,18 @@ L4: Cdd-CdSd L5: Cdd-CdsSd L5: Cdd-CddSd - L6: Cdd-(Cdd-Sd)Sd - L6: Cdd-(Cdd-Cd)Sd + L6: Cdd-(Cdd-S2d)S2d + L6: Cdd-(Cdd-Cd)S2d L4: Cdd-CdCd L5: Cdd-CddCdd L6: Cdd-(Cdd-Od)(Cdd-Od) - L6: Cdd-(Cdd-Sd)(Cdd-Sd) + L6: Cdd-(Cdd-S2d)(Cdd-S2d) L6: Cdd-(Cdd-Od)(Cdd-Cd) - L6: Cdd-(Cdd-Sd)(Cdd-Cd) + L6: Cdd-(Cdd-S2d)(Cdd-Cd) L6: Cdd-(Cdd-Cd)(Cdd-Cd) L5: Cdd-CddCds L6: Cdd-(Cdd-Od)Cds - L6: Cdd-(Cdd-Sd)Cds + L6: Cdd-(Cdd-S2d)Cds L6: Cdd-(Cdd-Cd)Cds L5: Cdd-CdsCds L3: Cds @@ -44706,17 +46313,17 @@ L5: Cds-CdsHH L5: Cds-CddHH L6: Cds-(Cdd-Od)HH - L6: Cds-(Cdd-Sd)HH + L6: Cds-(Cdd-S2d)HH L6: Cds-(Cdd-Cd)HH L4: Cds-CdOsH L5: Cds-CdsOsH L5: Cds-CddOsH L6: Cds-(Cdd-Od)OsH L6: Cds-(Cdd-Cd)OsH - L4: Cds-CdSsH + L4: Cds-CdSH L5: Cds-CdsSsH L5: Cds-CddSsH - L6: Cds-(Cdd-Sd)SsH + L6: Cds-(Cdd-S2d)SsH L6: Cds-(Cdd-Cd)SsH L4: Cds-CdOsOs L5: Cds-CdsOsOs @@ -44726,7 +46333,7 @@ L4: Cds-CdSsSs L5: Cds-CdsSsSs L5: Cds-CddSsSs - L6: Cds-(Cdd-Sd)SsSs + L6: Cds-(Cdd-S2d)SsSs L6: Cds-(Cdd-Cd)SsSs L4: Cds-CdCH L5: Cds-CdsCsH @@ -44736,14 +46343,14 @@ L7: Cds-Cds(Cds-Cds)H L7: Cds-Cds(Cds-Cdd)H L8: Cd-Cd(CCO)H - L8: Cds-Cds(Cds-Cdd-Sd)H + L8: Cds-Cds(Cds-Cdd-S2d)H L8: Cds-Cds(Cds-Cdd-Cd)H L5: Cds-CdsCtH L6: Cds-CdsH(CtN3t) L5: Cds-CdsCbH L5: Cds-CddCsH L6: Cds-(Cdd-Od)CsH - L6: Cds-(Cdd-Sd)CsH + L6: Cds-(Cdd-S2d)CsH L6: Cds-(Cdd-Cd)CsH L5: Cds-CddCdsH L6: Cds-(Cdd-Od)(Cds-Od)H @@ -44752,28 +46359,28 @@ L7: Cds-(Cdd-Od)(Cds-Cdd)H L8: Cds-(Cdd-Od)(Cds-Cdd-Od)H L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)H - L6: Cds-(Cdd-Sd)(Cds-Cd)H - L7: Cds-(Cdd-Sd)(Cds-Cds)H - L7: Cds-(Cdd-Sd)(Cds-Cdd)H - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)H - L8: Cds-(Cdd-Sd)(Cds-Cdd-Cd)H + L6: Cds-(Cdd-S2d)(Cds-Cd)H + L7: Cds-(Cdd-S2d)(Cds-Cds)H + L7: Cds-(Cdd-S2d)(Cds-Cdd)H + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)H + L8: Cds-(Cdd-S2d)(Cds-Cdd-Cd)H L6: Cds-(Cdd-Cd)(Cds-Od)H L6: Cds-(Cdd-Cd)(Cds-Cd)H L7: Cds-(Cdd-Cd)(Cds-Cds)H L7: Cds-(Cdd-Cd)(Cds-Cdd)H L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)H - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)H + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)H L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)H L5: Cds-CddCtH L6: Cds-(Cdd-Od)CtH - L6: Cds-(Cdd-Sd)CtH + L6: Cds-(Cdd-S2d)CtH L6: Cds-(Cdd-Cd)CtH L5: Cds-CddCbH L6: Cds-(Cdd-Od)CbH - L6: Cds-(Cdd-Sd)CbH + L6: Cds-(Cdd-S2d)CbH L6: Cds-(Cdd-Cd)CbH L5: Cds-(Cdd-Cd)C=SH - L5: Cds-(Cdd-Sd)C=SH + L5: Cds-(Cdd-S2d)C=SH L5: Cds-CdsC=SH L4: Cds-CdCO L5: Cds-CdsCdsOs @@ -44811,34 +46418,34 @@ L4: Cds-CdCS L5: Cds-CdsCsSs L5: Cds-CdsCdsSs - L6: Cds-Cds(Cds-Cd)Ss - L7: Cds-Cds(Cds-Cds)Ss - L7: Cds-Cds(Cds-Cdd)Ss - L8: Cds-Cds(Cds-Cdd-Sd)Ss - L8: Cds-Cds(Cds-Cdd-Cd)Ss + L6: Cds-Cds(Cds-Cd)S2s + L7: Cds-Cds(Cds-Cds)S2s + L7: Cds-Cds(Cds-Cdd)S2s + L8: Cds-Cds(Cds-Cdd-S2d)S2s + L8: Cds-Cds(Cds-Cdd-Cd)S2s L5: Cds-CdsCtSs L5: Cds-CdsCbSs L5: Cds-CddCsSs - L6: Cds-(Cdd-Sd)CsSs + L6: Cds-(Cdd-S2d)CsSs L6: Cds-(Cdd-Cd)CsSs L5: Cds-CddCdsSs - L6: Cds-(Cdd-Sd)(Cds-Cd)Ss - L7: Cds-(Cdd-Sd)(Cds-Cds)Ss - L7: Cds-(Cdd-Sd)(Cds-Cdd)Ss - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ss - L8: Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ss - L6: Cds-(Cdd-Cd)(Cds-Cd)Ss - L7: Cds-(Cdd-Cd)(Cds-Cds)Ss - L7: Cds-(Cdd-Cd)(Cds-Cdd)Ss - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ss - L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ss + L6: Cds-(Cdd-S2d)(Cds-Cd)S2s + L7: Cds-(Cdd-S2d)(Cds-Cds)S2s + L7: Cds-(Cdd-S2d)(Cds-Cdd)S2s + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)S2s + L8: Cds-(Cdd-S2d)(Cds-Cdd-Cd)S2s + L6: Cds-(Cdd-Cd)(Cds-Cd)S2s + L7: Cds-(Cdd-Cd)(Cds-Cds)S2s + L7: Cds-(Cdd-Cd)(Cds-Cdd)S2s + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)S2s + L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)S2s L5: Cds-CddCtSs - L6: Cds-(Cdd-Sd)CtSs + L6: Cds-(Cdd-S2d)CtSs L6: Cds-(Cdd-Cd)CtSs L5: Cds-CddCbSs - L6: Cds-(Cdd-Sd)CbSs + L6: Cds-(Cdd-S2d)CbSs L6: Cds-(Cdd-Cd)CbSs - L5: Cds-(Cdd-Sd)C=SSs + L5: Cds-(Cdd-S2d)C=SSs L5: Cds-CdsC=SSs L4: Cds-CdCC L5: Cds-CdsCsCs @@ -44848,7 +46455,7 @@ L7: Cds-Cds(Cds-Cds)Cs L7: Cds-Cds(Cds-Cdd)Cs L8: Cd-CdCs(CCO) - L8: Cds-Cds(Cds-Cdd-Sd)Cs + L8: Cds-Cds(Cds-Cdd-S2d)Cs L8: Cds-Cds(Cds-Cdd-Cd)Cs L5: Cds-CdsCdsCds L6: Cds-Cds(Cds-Od)(Cds-Od) @@ -44861,13 +46468,13 @@ L7: Cds-Cds(Cds-Cds)(Cds-Cds) L7: Cds-Cds(Cds-Cds)(Cds-Cdd) L8: Cds-Cds(Cds-Cds)(Cds-Cdd-Od) - L8: Cds-Cds(Cds-Cds)(Cds-Cdd-Sd) + L8: Cds-Cds(Cds-Cds)(Cds-Cdd-S2d) L8: Cds-Cds(Cds-Cds)(Cds-Cdd-Cd) L7: Cds-Cds(Cds-Cdd)(Cds-Cdd) L8: Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od) L8: Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Cd) + L8: Cds-Cds(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L8: Cds-Cds(Cds-Cdd-S2d)(Cds-Cdd-Cd) L8: Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd) L5: Cds-CdsCtCs L6: Cd-CdCs(CtN3t) @@ -44877,7 +46484,7 @@ L7: Cds-Cds(Cds-Cds)Ct L7: Cds-Cds(Cds-Cdd)Ct L8: Cds-Cds(Cds-Cdd-Od)Ct - L8: Cds-Cds(Cds-Cdd-Sd)Ct + L8: Cds-Cds(Cds-Cdd-S2d)Ct L8: Cds-Cds(Cds-Cdd-Cd)Ct L5: Cds-CdsCtCt L6: Cds-Cd(CtN3t)(CtN3t) @@ -44888,13 +46495,13 @@ L7: Cds-Cds(Cds-Cds)Cb L7: Cds-Cds(Cds-Cdd)Cb L8: Cds-Cds(Cds-Cdd-Od)Cb - L8: Cds-Cds(Cds-Cdd-Sd)Cb + L8: Cds-Cds(Cds-Cdd-S2d)Cb L8: Cds-Cds(Cds-Cdd-Cd)Cb L5: Cds-CdsCbCt L5: Cds-CdsCbCb L5: Cds-CddCsCs L6: Cds-(Cdd-Od)CsCs - L6: Cds-(Cdd-Sd)CsCs + L6: Cds-(Cdd-S2d)CsCs L6: Cds-(Cdd-Cd)CsCs L5: Cds-CddCdsCs L6: Cds-(Cdd-Od)(Cds-Od)Cs @@ -44903,16 +46510,16 @@ L7: Cds-(Cdd-Od)(Cds-Cdd)Cs L8: Cds-(Cdd-Od)(Cds-Cdd-Od)Cs L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs - L6: Cds-(Cdd-Sd)(Cds-Cd)Cs - L7: Cds-(Cdd-Sd)(Cds-Cds)Cs - L7: Cds-(Cdd-Sd)(Cds-Cdd)Cs - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cs - L8: Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cs + L6: Cds-(Cdd-S2d)(Cds-Cd)Cs + L7: Cds-(Cdd-S2d)(Cds-Cds)Cs + L7: Cds-(Cdd-S2d)(Cds-Cdd)Cs + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)Cs + L8: Cds-(Cdd-S2d)(Cds-Cdd-Cd)Cs L6: Cds-(Cdd-Cd)(Cds-Cd)Cs L7: Cds-(Cdd-Cd)(Cds-Cds)Cs L7: Cds-(Cdd-Cd)(Cds-Cdd)Cs L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)Cs - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cs + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)Cs L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs L5: Cds-CddCdsCds L6: Cds-(Cdd-Od)(Cds-Od)(Cds-Od) @@ -44936,30 +46543,30 @@ L7: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd) L8: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Od) L8: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd) - L6: Cds-(Cdd-Sd)(Cds-Cd)(Cds-Cd) - L7: Cds-(Cdd-Sd)(Cds-Cds)(Cds-Cds) - L7: Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cds) - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cds) - L8: Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cds) - L7: Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cdd) - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) - L8: Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L6: Cds-(Cdd-S2d)(Cds-Cd)(Cds-Cd) + L7: Cds-(Cdd-S2d)(Cds-Cds)(Cds-Cds) + L7: Cds-(Cdd-S2d)(Cds-Cdd)(Cds-Cds) + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cds) + L8: Cds-(Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cds) + L7: Cds-(Cdd-S2d)(Cds-Cdd)(Cds-Cdd) + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd) + L8: Cds-(Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L6: Cds-(Cdd-Cd)(Cds-Cd)(Cds-Cd) L7: Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) L7: Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cds) L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds) - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cds) + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cds) L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds) L7: Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cdd) L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Od) L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cdd-Cd) L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L5: Cds-CddCtCs L6: Cds-(Cdd-Od)CtCs - L6: Cds-(Cdd-Sd)CtCs + L6: Cds-(Cdd-S2d)CtCs L6: Cds-(Cdd-Cd)CtCs L5: Cds-CddCtCds L6: Cds-(Cdd-Od)(Cds-Od)Ct @@ -44968,24 +46575,24 @@ L7: Cds-(Cdd-Od)(Cds-Cdd)Ct L8: Cds-(Cdd-Od)(Cds-Cdd-Od)Ct L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct - L6: Cds-(Cdd-Sd)(Cds-Cd)Ct - L7: Cds-(Cdd-Sd)(Cds-Cds)Ct - L7: Cds-(Cdd-Sd)(Cds-Cdd)Ct - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ct - L8: Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ct + L6: Cds-(Cdd-S2d)(Cds-Cd)Ct + L7: Cds-(Cdd-S2d)(Cds-Cds)Ct + L7: Cds-(Cdd-S2d)(Cds-Cdd)Ct + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)Ct + L8: Cds-(Cdd-S2d)(Cds-Cdd-Cd)Ct L6: Cds-(Cdd-Cd)(Cds-Cd)Ct L7: Cds-(Cdd-Cd)(Cds-Cds)Ct L7: Cds-(Cdd-Cd)(Cds-Cdd)Ct L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)Ct - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ct + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)Ct L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct L5: Cds-CddCtCt L6: Cds-(Cdd-Od)CtCt - L6: Cds-(Cdd-Sd)CtCt + L6: Cds-(Cdd-S2d)CtCt L6: Cds-(Cdd-Cd)CtCt L5: Cds-CddCbCs L6: Cds-(Cdd-Od)CbCs - L6: Cds-(Cdd-Sd)CbCs + L6: Cds-(Cdd-S2d)CbCs L6: Cds-(Cdd-Cd)CbCs L5: Cds-CddCbCds L6: Cds-(Cdd-Od)(Cds-Od)Cb @@ -44994,40 +46601,40 @@ L7: Cds-(Cdd-Od)(Cds-Cdd)Cb L8: Cds-(Cdd-Od)(Cds-Cdd-Od)Cb L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb - L6: Cds-(Cdd-Sd)(Cds-Cd)Cb - L7: Cds-(Cdd-Sd)(Cds-Cds)Cb - L7: Cds-(Cdd-Sd)(Cds-Cdd)Cb - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cb - L8: Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cb + L6: Cds-(Cdd-S2d)(Cds-Cd)Cb + L7: Cds-(Cdd-S2d)(Cds-Cds)Cb + L7: Cds-(Cdd-S2d)(Cds-Cdd)Cb + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)Cb + L8: Cds-(Cdd-S2d)(Cds-Cdd-Cd)Cb L6: Cds-(Cdd-Cd)(Cds-Cd)Cb L7: Cds-(Cdd-Cd)(Cds-Cds)Cb L7: Cds-(Cdd-Cd)(Cds-Cdd)Cb L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)Cb - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cb + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)Cb L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb L5: Cds-CddCbCt L6: Cds-(Cdd-Od)CbCt - L6: Cds-(Cdd-Sd)CbCt + L6: Cds-(Cdd-S2d)CbCt L6: Cds-(Cdd-Cd)CbCt L5: Cds-CddCbCb L6: Cds-(Cdd-Od)CbCb - L6: Cds-(Cdd-Sd)CbCb + L6: Cds-(Cdd-S2d)CbCb L6: Cds-(Cdd-Cd)CbCb L5: Cds-CdsC=SC=S L5: Cds-(Cdd-Cd)C=S(Cds-Cd) L6: Cds-(Cdd-Cd)C=S(Cds-Cds) L6: Cds-(Cdd-Cd)C=S(Cds-Cdd) L7: Cds-(Cdd-Cd)C=S(Cds-Cdd-Cd) - L7: Cds-(Cdd-Cd)C=S(Cds-Cdd-Sd) - L5: Cds-(Cdd-Sd)C=SCs - L5: Cds-(Cdd-Sd)C=SCt - L5: Cds-(Cdd-Sd)C=SCb + L7: Cds-(Cdd-Cd)C=S(Cds-Cdd-S2d) + L5: Cds-(Cdd-S2d)C=SCs + L5: Cds-(Cdd-S2d)C=SCt + L5: Cds-(Cdd-S2d)C=SCb L5: Cds-(Cdd-Cd)C=SC=S - L5: Cds-(Cdd-Sd)(Cds-Cd)C=S - L6: Cds-(Cdd-Sd)(Cds-Cds)C=S - L6: Cds-(Cdd-Sd)(Cds-Cdd)C=S - L7: Cds-(Cdd-Sd)(Cds-Cdd-Sd)C=S - L7: Cds-(Cdd-Sd)(Cds-Cdd-Cd)C=S + L5: Cds-(Cdd-S2d)(Cds-Cd)C=S + L6: Cds-(Cdd-S2d)(Cds-Cds)C=S + L6: Cds-(Cdd-S2d)(Cds-Cdd)C=S + L7: Cds-(Cdd-S2d)(Cds-Cdd-S2d)C=S + L7: Cds-(Cdd-S2d)(Cds-Cdd-Cd)C=S L5: Cds-CdsCbC=S L5: Cds-CdsCtC=S L5: Cds-CdsC=SCs @@ -45035,8 +46642,8 @@ L6: Cds-CdsC=S(Cds-Cds) L6: Cds-CdsC=S(Cds-Cdd) L7: Cds-CdsC=S(Cds-Cdd-Cd) - L7: Cds-CdsC=S(Cds-Cdd-Sd) - L5: Cds-(Cdd-Sd)C=SC=S + L7: Cds-CdsC=S(Cds-Cdd-S2d) + L5: Cds-(Cdd-S2d)C=SC=S L4: Cds-CNH L5: Cd-CdHN3s L5: Cd-CdH(N5dOdOs) @@ -45050,7 +46657,7 @@ L6: C=S-(Cds-Cd)H L7: C=S-(Cds-Cdd)H L8: C=S-(Cds-Cdd-Cd)H - L8: C=S-(Cds-Cdd-Sd)H + L8: C=S-(Cds-Cdd-S2d)H L7: C=S-(Cds-Cds)H L5: C=S-CtH L5: C=S-CbH @@ -45060,7 +46667,7 @@ L6: C=S-Cb(Cds-Cd) L7: C=S-Cb(Cds-Cds) L7: C=S-Cb(Cds-Cdd) - L8: C=S-Cb(Cds-Cdd-Sd) + L8: C=S-Cb(Cds-Cdd-S2d) L8: C=S-Cb(Cds-Cdd-Cd) L5: C=S-CtCt L5: C=S-CbCb @@ -45068,25 +46675,25 @@ L6: C=S-(Cds-Cd)(Cds-Cd) L7: C=S-(Cds-Cdd)(Cds-Cds) L8: C=S-(Cds-Cdd-Cd)(Cds-Cds) - L8: C=S-(Cds-Cdd-Sd)(Cds-Cds) + L8: C=S-(Cds-Cdd-S2d)(Cds-Cds) L7: C=S-(Cds-Cds)(Cds-Cds) L7: C=S-(Cds-Cdd)(Cds-Cdd) L8: C=S-(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L8: C=S-(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: C=S-(Cds-Cdd-Cd)(Cds-Cdd-Sd) + L8: C=S-(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L8: C=S-(Cds-Cdd-Cd)(Cds-Cdd-S2d) L5: C=S-CtCds L6: C=S-Ct(Cds-Cd) L7: C=S-Ct(Cds-Cds) L7: C=S-Ct(Cds-Cdd) L8: C=S-Ct(Cds-Cdd-Cd) - L8: C=S-Ct(Cds-Cdd-Sd) + L8: C=S-Ct(Cds-Cdd-S2d) L5: C=S-CbCt L5: C=S-CsCs L5: C=S-CdsCs L6: C=S-(Cds-Cd)Cs L7: C=S-(Cds-Cds)Cs L7: C=S-(Cds-Cdd)Cs - L8: C=S-(Cds-Cdd-Sd)Cs + L8: C=S-(Cds-Cdd-S2d)Cs L8: C=S-(Cds-Cdd-Cd)Cs L5: C=S-CtCs L5: C=S-CbCs @@ -45095,20 +46702,21 @@ L5: C=S-(Cds-Cd)C=S L6: C=S-(Cds-Cdd)C=S L7: C=S-(Cds-Cdd-Cd)C=S - L7: C=S-(Cds-Cdd-Sd)C=S + L7: C=S-(Cds-Cdd-S2d)C=S L6: C=S-(Cds-Cds)C=S L5: C=S-C=SC=S L5: C=S-CbC=S L4: C=S-HH + L5: C=S2d-HH L4: C=S-SsH L4: C=S-CSs L5: C=S-CbSs L5: C=S-CdsSs - L6: C=S-(Cds-Cd)Ss - L7: C=S-(Cds-Cds)Ss - L7: C=S-(Cds-Cdd)Ss - L8: C=S-(Cds-Cdd-Cd)Ss - L8: C=S-(Cds-Cdd-Sd)Ss + L6: C=S-(Cds-Cd)S2s + L7: C=S-(Cds-Cds)S2s + L7: C=S-(Cds-Cdd)S2s + L8: C=S-(Cds-Cdd-Cd)S2s + L8: C=S-(Cds-Cdd-S2d)S2s L5: C=S-CtSs L5: C=S-CsSs L5: C=S-C=SSs @@ -45156,7 +46764,7 @@ L7: Cs-(Cds-Cds)HHH L7: Cs-(Cds-Cdd)HHH L8: Cs-(Cds-Cdd-Od)HHH - L8: Cs-(Cds-Cdd-Sd)HHH + L8: Cs-(Cds-Cdd-S2d)HHH L8: Cs-(Cds-Cdd-Cd)HHH L6: Cs-(CdN3d)HHH L5: Cs-CtHHH @@ -45179,7 +46787,7 @@ L7: Cs-(Cds-Cds)CsHH L7: Cs-(Cds-Cdd)CsHH L8: Cs-(Cds-Cdd-Od)CsHH - L8: Cs-(Cds-Cdd-Sd)CsHH + L8: Cs-(Cds-Cdd-S2d)CsHH L8: Cs-(Cds-Cdd-Cd)CsHH L6: Cs-(CdN3d)CsHH L5: Cs-CdsCdsHH @@ -45193,13 +46801,13 @@ L7: Cs-(Cds-Cds)(Cds-Cds)HH L7: Cs-(Cds-Cdd)(Cds-Cds)HH L8: Cs-Cd(CCO)HH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)HH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)HH L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)HH L7: Cs-(Cds-Cdd)(Cds-Cdd)HH L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)HH L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)HH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)HH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)HH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)HH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)HH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH L5: Cs-CtCsHH L6: Cs-(CtN3t)CsHH @@ -45209,7 +46817,7 @@ L7: Cs-(Cds-Cds)CtHH L7: Cs-(Cds-Cdd)CtHH L8: Cs-(Cds-Cdd-Od)CtHH - L8: Cs-(Cds-Cdd-Sd)CtHH + L8: Cs-(Cds-Cdd-S2d)CtHH L8: Cs-(Cds-Cdd-Cd)CtHH L5: Cs-CtCtHH L5: Cs-CbCsHH @@ -45219,7 +46827,7 @@ L7: Cs-(Cds-Cds)CbHH L7: Cs-(Cds-Cdd)CbHH L8: Cs-(Cds-Cdd-Od)CbHH - L8: Cs-(Cds-Cdd-Sd)CbHH + L8: Cs-(Cds-Cdd-S2d)CbHH L8: Cs-(Cds-Cdd-Cd)CbHH L5: Cs-CbCtHH L5: Cs-CbCbHH @@ -45228,7 +46836,7 @@ L5: Cs-C=S(Cds-Cd)HH L6: Cs-C=S(Cds-Cdd)HH L7: Cs-C=S(Cds-Cdd-Cd)HH - L7: Cs-C=S(Cds-Cdd-Sd)HH + L7: Cs-C=S(Cds-Cdd-S2d)HH L6: Cs-C=S(Cds-Cds)HH L5: Cs-C=SC=SHH L5: Cs-C=SCbHH @@ -45240,7 +46848,7 @@ L7: Cs-(Cds-Cds)CsCsH L7: Cs-(Cds-Cdd)CsCsH L8: Cs-(Cds-Cdd-Od)CsCsH - L8: Cs-(Cds-Cdd-Sd)CsCsH + L8: Cs-(Cds-Cdd-S2d)CsCsH L8: Cs-(Cds-Cdd-Cd)CsCsH L6: Cs-(CdN3d)CsCsH L5: Cs-CtCsCsH @@ -45257,13 +46865,13 @@ L7: Cs-(Cds-Cds)(Cds-Cds)CsH L7: Cs-(Cds-Cdd)(Cds-Cds)CsH L8: Cs-CsCd(CCO)H - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CsH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CsH L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH L7: Cs-(Cds-Cdd)(Cds-Cdd)CsH L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH L5: Cs-CtCdsCsH L6: Cs-(Cds-Od)CtCsH @@ -45271,7 +46879,7 @@ L7: Cs-(Cds-Cds)CtCsH L7: Cs-(Cds-Cdd)CtCsH L8: Cs-(Cds-Cdd-Od)CtCsH - L8: Cs-(Cds-Cdd-Sd)CtCsH + L8: Cs-(Cds-Cdd-S2d)CtCsH L8: Cs-(Cds-Cdd-Cd)CtCsH L5: Cs-CbCdsCsH L6: Cs-(Cds-Od)CbCsH @@ -45303,21 +46911,21 @@ L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)H L8: Cs-CdCd(CCO)H - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)H + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)H L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)H L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)H - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)H + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)H L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)H L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)H + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)H + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H L5: Cs-CtCdsCdsH L6: Cs-(Cds-Od)(Cds-Od)CtH @@ -45330,13 +46938,13 @@ L7: Cs-(Cds-Cds)(Cds-Cds)CtH L7: Cs-(Cds-Cdd)(Cds-Cds)CtH L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CtH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CtH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CtH L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH L7: Cs-(Cds-Cdd)(Cds-Cdd)CtH L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtH L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH L5: Cs-CbCdsCdsH L6: Cs-(Cds-Od)(Cds-Od)CbH @@ -45349,13 +46957,13 @@ L7: Cs-(Cds-Cds)(Cds-Cds)CbH L7: Cs-(Cds-Cdd)(Cds-Cds)CbH L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CbH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CbH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CbH L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH L7: Cs-(Cds-Cdd)(Cds-Cdd)CbH L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbH L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH L5: Cs-CtCtCdsH L6: Cs-CtCt(Cds-Od)H @@ -45363,7 +46971,7 @@ L7: Cs-CtCt(Cds-Cds)H L7: Cs-CtCt(Cds-Cdd)H L8: Cs-CtCt(Cds-Cdd-Od)H - L8: Cs-CtCt(Cds-Cdd-Sd)H + L8: Cs-CtCt(Cds-Cdd-S2d)H L8: Cs-CtCt(Cds-Cdd-Cd)H L5: Cs-CbCtCdsH L6: Cs-CbCt(Cds-Od)H @@ -45371,7 +46979,7 @@ L7: Cs-CbCt(Cds-Cds)H L7: Cs-CbCt(Cds-Cdd)H L8: Cs-CbCt(Cds-Cdd-Od)H - L8: Cs-CbCt(Cds-Cdd-Sd)H + L8: Cs-CbCt(Cds-Cdd-S2d)H L8: Cs-CbCt(Cds-Cdd-Cd)H L5: Cs-CbCbCdsH L6: Cs-CbCb(Cds-Od)H @@ -45379,7 +46987,7 @@ L7: Cs-CbCb(Cds-Cds)H L7: Cs-CbCb(Cds-Cdd)H L8: Cs-CbCb(Cds-Cdd-Od)H - L8: Cs-CbCb(Cds-Cdd-Sd)H + L8: Cs-CbCb(Cds-Cdd-S2d)H L8: Cs-CbCb(Cds-Cdd-Cd)H L5: Cs-CtCtCtH L5: Cs-CbCtCtH @@ -45389,15 +46997,15 @@ L5: Cs-C=S(Cds-Cd)(Cds-Cd)H L6: Cs-C=S(Cds-Cdd)(Cds-Cds)H L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)H - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)H + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)H L6: Cs-C=S(Cds-Cds)(Cds-Cds)H L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)H L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)H - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)H - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)H + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)H + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)H L5: Cs-C=S(Cds-Cd)CtH L6: Cs-C=S(Cds-Cdd)CtH - L7: Cs-C=S(Cds-Cdd-Sd)CtH + L7: Cs-C=S(Cds-Cdd-S2d)CtH L7: Cs-C=S(Cds-Cdd-Cd)CtH L6: Cs-C=S(Cds-Cds)CtH L5: Cs-C=SC=SCtH @@ -45406,13 +47014,13 @@ L5: Cs-C=S(Cds-Cd)CbH L6: Cs-C=S(Cds-Cds)CbH L6: Cs-C=S(Cds-Cdd)CbH - L7: Cs-C=S(Cds-Cdd-Sd)CbH + L7: Cs-C=S(Cds-Cdd-S2d)CbH L7: Cs-C=S(Cds-Cdd-Cd)CbH L5: Cs-C=S(Cds-Cd)CsH L6: Cs-C=S(Cds-Cds)CsH L6: Cs-C=S(Cds-Cdd)CsH L7: Cs-C=S(Cds-Cdd-Cd)CsH - L7: Cs-C=S(Cds-Cdd-Sd)CsH + L7: Cs-C=S(Cds-Cdd-S2d)CsH L5: Cs-CbCtC=SH L5: Cs-C=SC=SC=SH L5: Cs-C=SCsCsH @@ -45421,7 +47029,7 @@ L5: Cs-C=SC=S(Cds-Cd)H L6: Cs-C=SC=S(Cds-Cds)H L6: Cs-C=SC=S(Cds-Cdd)H - L7: Cs-C=SC=S(Cds-Cdd-Sd)H + L7: Cs-C=SC=S(Cds-Cdd-S2d)H L7: Cs-C=SC=S(Cds-Cdd-Cd)H L4: Cs-CCCC L5: Cs-CsCsCsCs @@ -45431,7 +47039,7 @@ L7: Cs-(Cds-Cds)CsCsCs L7: Cs-(Cds-Cdd)CsCsCs L8: Cs-(Cds-Cdd-Od)CsCsCs - L8: Cs-(Cds-Cdd-Sd)CsCsCs + L8: Cs-(Cds-Cdd-S2d)CsCsCs L8: Cs-(Cds-Cdd-Cd)CsCsCs L6: Cs-(CdN3d)CsCsCs L5: Cs-CtCsCsCs @@ -45448,13 +47056,13 @@ L7: Cs-(Cds-Cds)(Cds-Cds)CsCs L7: Cs-(Cds-Cdd)(Cds-Cds)CsCs L8: Cs-CsCsCd(CCO) - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CsCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CsCs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs L7: Cs-(Cds-Cdd)(Cds-Cdd)CsCs L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsCs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs L5: Cs-CtCdsCsCs L6: Cs-(Cds-Od)CtCsCs @@ -45462,7 +47070,7 @@ L7: Cs-(Cds-Cds)CtCsCs L7: Cs-(Cds-Cdd)CtCsCs L8: Cs-(Cds-Cdd-Od)CtCsCs - L8: Cs-(Cds-Cdd-Sd)CtCsCs + L8: Cs-(Cds-Cdd-S2d)CtCsCs L8: Cs-(Cds-Cdd-Cd)CtCsCs L5: Cs-CbCdsCsCs L6: Cs-(Cds-Od)CbCsCs @@ -45470,7 +47078,7 @@ L7: Cs-(Cds-Cds)CbCsCs L7: Cs-(Cds-Cdd)CbCsCs L8: Cs-(Cds-Cdd-Od)CbCsCs - L8: Cs-(Cds-Cdd-Sd)CbCsCs + L8: Cs-(Cds-Cdd-S2d)CbCsCs L8: Cs-(Cds-Cdd-Cd)CbCsCs L5: Cs-CtCtCsCs L6: Cs-(CtN3t)(CtN3t)CsCs @@ -45496,21 +47104,21 @@ L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cs + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Cs L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cs L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cs L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs L5: Cs-CtCdsCdsCs L6: Cs-(Cds-Od)(Cds-Od)CtCs @@ -45523,13 +47131,13 @@ L7: Cs-(Cds-Cds)(Cds-Cds)CtCs L7: Cs-(Cds-Cdd)(Cds-Cds)CtCs L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CtCs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs L7: Cs-(Cds-Cdd)(Cds-Cdd)CtCs L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCs L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtCs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs L5: Cs-CbCdsCdsCs L6: Cs-(Cds-Od)(Cds-Od)CbCs @@ -45542,13 +47150,13 @@ L7: Cs-(Cds-Cds)(Cds-Cds)CbCs L7: Cs-(Cds-Cdd)(Cds-Cds)CbCs L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs L7: Cs-(Cds-Cdd)(Cds-Cdd)CbCs L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCs L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs L5: Cs-CtCtCdsCs L6: Cs-(Cds-Od)CtCtCs @@ -45556,7 +47164,7 @@ L7: Cs-(Cds-Cds)CtCtCs L7: Cs-(Cds-Cdd)CtCtCs L8: Cs-(Cds-Cdd-Od)CtCtCs - L8: Cs-(Cds-Cdd-Sd)CtCtCs + L8: Cs-(Cds-Cdd-S2d)CtCtCs L8: Cs-(Cds-Cdd-Cd)CtCtCs L5: Cs-CbCtCdsCs L6: Cs-(Cds-Od)CbCtCs @@ -45564,7 +47172,7 @@ L7: Cs-(Cds-Cds)CbCtCs L7: Cs-(Cds-Cdd)CbCtCs L8: Cs-(Cds-Cdd-Od)CbCtCs - L8: Cs-(Cds-Cdd-Sd)CbCtCs + L8: Cs-(Cds-Cdd-S2d)CbCtCs L8: Cs-(Cds-Cdd-Cd)CbCtCs L5: Cs-CbCbCdsCs L6: Cs-(Cds-Od)CbCbCs @@ -45572,7 +47180,7 @@ L7: Cs-(Cds-Cds)CbCbCs L7: Cs-(Cds-Cdd)CbCbCs L8: Cs-(Cds-Cdd-Od)CbCbCs - L8: Cs-(Cds-Cdd-Sd)CbCbCs + L8: Cs-(Cds-Cdd-S2d)CbCbCs L8: Cs-(Cds-Cdd-Cd)CbCbCs L5: Cs-CtCtCtCs L5: Cs-CbCtCtCs @@ -45612,31 +47220,31 @@ L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd) L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd) + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d) L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd) L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L5: Cs-CtCdsCdsCds L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Ct @@ -45658,21 +47266,21 @@ L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ct L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ct + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Ct L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ct L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ct L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct L5: Cs-CbCdsCdsCds L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cb @@ -45694,21 +47302,21 @@ L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cb L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cb + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Cb L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cb L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cb L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb L5: Cs-CtCtCdsCds L6: Cs-(Cds-Od)(Cds-Od)CtCt @@ -45721,13 +47329,13 @@ L7: Cs-(Cds-Cds)(Cds-Cds)CtCt L7: Cs-(Cds-Cdd)(Cds-Cds)CtCt L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCt + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CtCt L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt L7: Cs-(Cds-Cdd)(Cds-Cdd)CtCt L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCt L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCt - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCt - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCt + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtCt + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtCt L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt L5: Cs-CbCtCdsCds L6: Cs-(Cds-Od)(Cds-Od)CbCt @@ -45740,13 +47348,13 @@ L7: Cs-(Cds-Cds)(Cds-Cds)CbCt L7: Cs-(Cds-Cdd)(Cds-Cds)CbCt L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCt + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCt L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt L7: Cs-(Cds-Cdd)(Cds-Cdd)CbCt L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCt L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCt - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCt - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCt + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCt + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCt L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt L5: Cs-CbCbCdsCds L6: Cs-(Cds-Od)(Cds-Od)CbCb @@ -45759,13 +47367,13 @@ L7: Cs-(Cds-Cds)(Cds-Cds)CbCb L7: Cs-(Cds-Cdd)(Cds-Cds)CbCb L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCb + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCb L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb L7: Cs-(Cds-Cdd)(Cds-Cdd)CbCb L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCb L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCb - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCb - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCb + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCb + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCb L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb L5: Cs-CtCtCtCds L6: Cs-(Cds-Od)CtCtCt @@ -45773,7 +47381,7 @@ L7: Cs-(Cds-Cds)CtCtCt L7: Cs-(Cds-Cdd)CtCtCt L8: Cs-(Cds-Cdd-Od)CtCtCt - L8: Cs-(Cds-Cdd-Sd)CtCtCt + L8: Cs-(Cds-Cdd-S2d)CtCtCt L8: Cs-(Cds-Cdd-Cd)CtCtCt L5: Cs-CbCtCtCds L6: Cs-(Cds-Od)CbCtCt @@ -45781,7 +47389,7 @@ L7: Cs-(Cds-Cds)CbCtCt L7: Cs-(Cds-Cdd)CbCtCt L8: Cs-(Cds-Cdd-Od)CbCtCt - L8: Cs-(Cds-Cdd-Sd)CbCtCt + L8: Cs-(Cds-Cdd-S2d)CbCtCt L8: Cs-(Cds-Cdd-Cd)CbCtCt L5: Cs-CbCbCtCds L6: Cs-(Cds-Od)CbCbCt @@ -45789,7 +47397,7 @@ L7: Cs-(Cds-Cds)CbCbCt L7: Cs-(Cds-Cdd)CbCbCt L8: Cs-(Cds-Cdd-Od)CbCbCt - L8: Cs-(Cds-Cdd-Sd)CbCbCt + L8: Cs-(Cds-Cdd-S2d)CbCbCt L8: Cs-(Cds-Cdd-Cd)CbCbCt L5: Cs-CbCbCbCds L6: Cs-(Cds-Od)CbCbCb @@ -45797,7 +47405,7 @@ L7: Cs-(Cds-Cds)CbCbCb L7: Cs-(Cds-Cdd)CbCbCb L8: Cs-(Cds-Cdd-Od)CbCbCb - L8: Cs-(Cds-Cdd-Sd)CbCbCb + L8: Cs-(Cds-Cdd-S2d)CbCbCb L8: Cs-(Cds-Cdd-Cd)CbCbCb L5: Cs-CtCtCtCt L5: Cs-CbCtCtCt @@ -45808,26 +47416,26 @@ L5: Cs-C=S(Cds-Cd)(Cds-Cd)(Cds-Cd) L6: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd) L7: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) - L7: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd) + L7: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d) L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd) L6: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cds) L6: Cs-C=S(Cds-Cds)(Cds-Cdd)(Cds-Cdd) - L7: Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L7: Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd) + L7: Cs-C=S(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L7: Cs-C=S(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd) L7: Cs-C=S(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L5: Cs-C=S(Cds-Cd)CtCt L6: Cs-C=S(Cds-Cds)CtCt L6: Cs-C=S(Cds-Cdd)CtCt - L7: Cs-C=S(Cds-Cdd-Sd)CtCt + L7: Cs-C=S(Cds-Cdd-S2d)CtCt L7: Cs-C=S(Cds-Cdd-Cd)CtCt L5: Cs-C=S(Cds-Cd)CtCs L6: Cs-C=S(Cds-Cds)CtCs L6: Cs-C=S(Cds-Cdd)CtCs - L7: Cs-C=S(Cds-Cdd-Sd)CtCs + L7: Cs-C=S(Cds-Cdd-S2d)CtCs L7: Cs-C=S(Cds-Cdd-Cd)CtCs L5: Cs-C=SCbCbCt L5: Cs-C=SCbCsCs @@ -45835,12 +47443,12 @@ L5: Cs-C=SCtCtCt L5: Cs-C=S(Cds-Cd)(Cds-Cd)Cs L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)Cs - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs L6: Cs-C=S(Cds-Cds)(Cds-Cds)Cs L6: Cs-C=S(Cds-Cdd)(Cds-Cds)Cs - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cs + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Cs L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cs L5: Cs-C=SC=SCtCt L5: Cs-C=SCsCsCs @@ -45853,74 +47461,74 @@ L5: Cs-C=SC=SC=S(Cds-Cd) L6: Cs-C=SC=SC=S(Cds-Cdd) L7: Cs-C=SC=SC=S(Cds-Cdd-Cd) - L7: Cs-C=SC=SC=S(Cds-Cdd-Sd) + L7: Cs-C=SC=SC=S(Cds-Cdd-S2d) L6: Cs-C=SC=SC=S(Cds-Cds) L5: Cs-C=S(Cds-Cd)(Cds-Cd)Ct L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)Ct L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct L6: Cs-C=S(Cds-Cds)(Cds-Cds)Ct L6: Cs-C=S(Cds-Cdd)(Cds-Cds)Ct L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ct - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ct + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Ct L5: Cs-C=SC=SCtCs L5: Cs-C=SC=SCbCb L5: Cs-C=S(Cds-Cd)CsCs L6: Cs-C=S(Cds-Cds)CsCs L6: Cs-C=S(Cds-Cdd)CsCs L7: Cs-C=S(Cds-Cdd-Cd)CsCs - L7: Cs-C=S(Cds-Cdd-Sd)CsCs + L7: Cs-C=S(Cds-Cdd-S2d)CsCs L5: Cs-C=SC=SCbCt L5: Cs-C=S(Cds-Cd)CbCt L6: Cs-C=S(Cds-Cds)CbCt L6: Cs-C=S(Cds-Cdd)CbCt - L7: Cs-C=S(Cds-Cdd-Sd)CbCt + L7: Cs-C=S(Cds-Cdd-S2d)CbCt L7: Cs-C=S(Cds-Cdd-Cd)CbCt L5: Cs-C=SC=SCsCs L5: Cs-C=S(Cds-Cd)CbCb L6: Cs-C=S(Cds-Cds)CbCb L6: Cs-C=S(Cds-Cdd)CbCb - L7: Cs-C=S(Cds-Cdd-Sd)CbCb + L7: Cs-C=S(Cds-Cdd-S2d)CbCb L7: Cs-C=S(Cds-Cdd-Cd)CbCb L5: Cs-C=SC=S(Cds-Cd)Ct L6: Cs-C=SC=S(Cds-Cds)Ct L6: Cs-C=SC=S(Cds-Cdd)Ct L7: Cs-C=SC=S(Cds-Cdd-Cd)Ct - L7: Cs-C=SC=S(Cds-Cdd-Sd)Ct + L7: Cs-C=SC=S(Cds-Cdd-S2d)Ct L5: Cs-C=SC=S(Cds-Cd)Cs L6: Cs-C=SC=S(Cds-Cds)Cs L6: Cs-C=SC=S(Cds-Cdd)Cs - L7: Cs-C=SC=S(Cds-Cdd-Sd)Cs + L7: Cs-C=SC=S(Cds-Cdd-S2d)Cs L7: Cs-C=SC=S(Cds-Cdd-Cd)Cs L5: Cs-C=SC=S(Cds-Cd)(Cds-Cd) L6: Cs-C=SC=S(Cds-Cdd)(Cds-Cds) - L7: Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cds) + L7: Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cds) L7: Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cds) L6: Cs-C=SC=S(Cds-Cdd)(Cds-Cdd) - L7: Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L7: Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Cd) + L7: Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L7: Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cdd-Cd) L7: Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cdd-Cd) L6: Cs-C=SC=S(Cds-Cds)(Cds-Cds) L5: Cs-C=SC=S(Cds-Cd)Cb L6: Cs-C=SC=S(Cds-Cdd)Cb - L7: Cs-C=SC=S(Cds-Cdd-Sd)Cb + L7: Cs-C=SC=S(Cds-Cdd-S2d)Cb L7: Cs-C=SC=S(Cds-Cdd-Cd)Cb L6: Cs-C=SC=S(Cds-Cds)Cb L5: Cs-C=SCbCtCs L5: Cs-C=S(Cds-Cd)CbCs L6: Cs-C=S(Cds-Cds)CbCs L6: Cs-C=S(Cds-Cdd)CbCs - L7: Cs-C=S(Cds-Cdd-Sd)CbCs + L7: Cs-C=S(Cds-Cdd-S2d)CbCs L7: Cs-C=S(Cds-Cdd-Cd)CbCs L5: Cs-C=S(Cds-Cd)(Cds-Cd)Cb L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)Cb - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb L6: Cs-C=S(Cds-Cds)(Cds-Cds)Cb L6: Cs-C=S(Cds-Cdd)(Cds-Cds)Cb - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cb + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Cb L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cb L5: Cs-C=SCbCbCb L5: Cs-C=SC=SCbCs @@ -46192,7 +47800,7 @@ L6: Cs-(Cds-Cd)CsCsSs L7: Cs-(Cds-Cds)CsCsSs L7: Cs-(Cds-Cdd)CsCsSs - L8: Cs-(Cds-Cdd-Sd)CsCsSs + L8: Cs-(Cds-Cdd-S2d)CsCsSs L8: Cs-(Cds-Cdd-Cd)CsCsSs L5: Cs-SsCtCsCs L5: Cs-CbCsCsSs @@ -46200,79 +47808,79 @@ L6: Cs-(Cds-Cd)(Cds-Cd)CsSs L7: Cs-(Cds-Cds)(Cds-Cds)CsSs L7: Cs-(Cds-Cdd)(Cds-Cds)CsSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CsSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CsSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CsSs L7: Cs-(Cds-Cdd)(Cds-Cdd)CsSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsSs L5: Cs-CtCdsCsSs L6: Cs-(Cds-Cd)CtCsSs L7: Cs-(Cds-Cds)CtCsSs L7: Cs-(Cds-Cdd)CtCsSs - L8: Cs-(Cds-Cdd-Sd)CtCsSs + L8: Cs-(Cds-Cdd-S2d)CtCsSs L8: Cs-(Cds-Cdd-Cd)CtCsSs L5: Cs-CbCdsCsSs L6: Cs-(Cds-Cd)CbCsSs L7: Cs-(Cds-Cds)CbCsSs L7: Cs-(Cds-Cdd)CbCsSs - L8: Cs-(Cds-Cdd-Sd)CbCsSs + L8: Cs-(Cds-Cdd-S2d)CbCsSs L8: Cs-(Cds-Cdd-Cd)CbCsSs L5: Cs-CtCtCsSs L5: Cs-CbCtCsSs L5: Cs-CbCbCsSs L5: Cs-CdsCdsCdsSs - L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ss - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ss - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ss - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ss - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ss - L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ss - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss - L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss - L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ss - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss + L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)S2s + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)S2s + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)S2s + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)S2s + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)S2s + L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)S2s + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s + L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s + L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)S2s + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s + L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s L5: Cs-CtCdsCdsSs L6: Cs-(Cds-Cd)(Cds-Cd)CtSs L7: Cs-(Cds-Cds)(Cds-Cds)CtSs L7: Cs-(Cds-Cdd)(Cds-Cds)CtSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CtSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CtSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtSs L7: Cs-(Cds-Cdd)(Cds-Cdd)CtSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtSs L5: Cs-CbCdsCdsSs L6: Cs-(Cds-Cd)(Cds-Cd)CbSs L7: Cs-(Cds-Cds)(Cds-Cds)CbSs L7: Cs-(Cds-Cdd)(Cds-Cds)CbSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CbSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CbSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbSs L7: Cs-(Cds-Cdd)(Cds-Cdd)CbSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbSs L5: Cs-CtCtCdsSs L6: Cs-(Cds-Cd)CtCtSs L7: Cs-(Cds-Cds)CtCtSs L7: Cs-(Cds-Cdd)CtCtSs - L8: Cs-(Cds-Cdd-Sd)CtCtSs + L8: Cs-(Cds-Cdd-S2d)CtCtSs L8: Cs-(Cds-Cdd-Cd)CtCtSs L5: Cs-CbCtCdsSs L6: Cs-(Cds-Cd)CbCtSs L7: Cs-(Cds-Cds)CbCtSs L7: Cs-(Cds-Cdd)CbCtSs - L8: Cs-(Cds-Cdd-Sd)CbCtSs + L8: Cs-(Cds-Cdd-S2d)CbCtSs L8: Cs-(Cds-Cdd-Cd)CbCtSs L5: Cs-CbCbCdsSs L6: Cs-(Cds-Cd)CbCbSs L7: Cs-(Cds-Cds)CbCbSs L7: Cs-(Cds-Cdd)CbCbSs - L8: Cs-(Cds-Cdd-Sd)CbCbSs + L8: Cs-(Cds-Cdd-S2d)CbCbSs L8: Cs-(Cds-Cdd-Cd)CbCbSs L5: Cs-CtCtCtSs L5: Cs-CbCtCtSs @@ -46280,27 +47888,27 @@ L5: Cs-CbCbCbSs L5: Cs-C=SCbCsSs L5: Cs-C=SCsCsSs - L5: Cs-C=S(Cds-Cd)(Cds-Cd)Ss - L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)Ss - L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss - L6: Cs-C=S(Cds-Cdd)(Cds-Cds)Ss - L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ss - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ss - L6: Cs-C=S(Cds-Cds)(Cds-Cds)Ss + L5: Cs-C=S(Cds-Cd)(Cds-Cd)S2s + L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)S2s + L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s + L6: Cs-C=S(Cds-Cdd)(Cds-Cds)S2s + L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)S2s + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)S2s + L6: Cs-C=S(Cds-Cds)(Cds-Cds)S2s L5: Cs-C=S(Cds-Cd)CtSs L6: Cs-C=S(Cds-Cds)CtSs L6: Cs-C=S(Cds-Cdd)CtSs - L7: Cs-C=S(Cds-Cdd-Sd)CtSs + L7: Cs-C=S(Cds-Cdd-S2d)CtSs L7: Cs-C=S(Cds-Cdd-Cd)CtSs L5: Cs-C=SCtCsSs L5: Cs-C=SC=SC=SSs - L5: Cs-C=SC=S(Cds-Cd)Ss - L6: Cs-C=SC=S(Cds-Cds)Ss - L6: Cs-C=SC=S(Cds-Cdd)Ss - L7: Cs-C=SC=S(Cds-Cdd-Sd)Ss - L7: Cs-C=SC=S(Cds-Cdd-Cd)Ss + L5: Cs-C=SC=S(Cds-Cd)S2s + L6: Cs-C=SC=S(Cds-Cds)S2s + L6: Cs-C=SC=S(Cds-Cdd)S2s + L7: Cs-C=SC=S(Cds-Cdd-S2d)S2s + L7: Cs-C=SC=S(Cds-Cdd-Cd)S2s L5: Cs-C=SCbCbSs L5: Cs-C=SC=SCbSs L5: Cs-C=SC=SCsSs @@ -46308,14 +47916,14 @@ L5: Cs-C=S(Cds-Cd)CbSs L6: Cs-C=S(Cds-Cdd)CbSs L7: Cs-C=S(Cds-Cdd-Cd)CbSs - L7: Cs-C=S(Cds-Cdd-Sd)CbSs + L7: Cs-C=S(Cds-Cdd-S2d)CbSs L6: Cs-C=S(Cds-Cds)CbSs L5: Cs-C=SCbCtSs L5: Cs-C=SC=SCtSs L5: Cs-C=S(Cds-Cd)CsSs L6: Cs-C=S(Cds-Cds)CsSs L6: Cs-C=S(Cds-Cdd)CsSs - L7: Cs-C=S(Cds-Cdd-Sd)CsSs + L7: Cs-C=S(Cds-Cdd-S2d)CsSs L7: Cs-C=S(Cds-Cdd-Cd)CsSs L4: Cs-CCSsSs L5: Cs-CsCsSsSs @@ -46323,24 +47931,24 @@ L6: Cs-(Cds-Cd)CsSsSs L7: Cs-(Cds-Cds)CsSsSs L7: Cs-(Cds-Cdd)CsSsSs - L8: Cs-(Cds-Cdd-Sd)CsSsSs + L8: Cs-(Cds-Cdd-S2d)CsSsSs L8: Cs-(Cds-Cdd-Cd)CsSsSs L5: Cs-CdsCdsSsSs L6: Cs-(Cds-Cd)(Cds-Cd)SsSs L7: Cs-(Cds-Cds)(Cds-Cds)SsSs L7: Cs-(Cds-Cdd)(Cds-Cds)SsSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)SsSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)SsSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)SsSs L7: Cs-(Cds-Cdd)(Cds-Cdd)SsSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)SsSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)SsSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsSs L5: Cs-CtCsSsSs L5: Cs-CtCdsSsSs L6: Cs-(Cds-Cd)CtSsSs L7: Cs-(Cds-Cds)CtSsSs L7: Cs-(Cds-Cdd)CtSsSs - L8: Cs-(Cds-Cdd-Sd)CtSsSs + L8: Cs-(Cds-Cdd-S2d)CtSsSs L8: Cs-(Cds-Cdd-Cd)CtSsSs L5: Cs-CtCtSsSs L5: Cs-CbCsSsSs @@ -46348,7 +47956,7 @@ L6: Cs-(Cds-Cd)CbSsSs L7: Cs-(Cds-Cds)CbSsSs L7: Cs-(Cds-Cdd)CbSsSs - L8: Cs-(Cds-Cdd-Sd)CbSsSs + L8: Cs-(Cds-Cdd-S2d)CbSsSs L8: Cs-(Cds-Cdd-Cd)CbSsSs L5: Cs-CbCtSsSs L5: Cs-CbCbSsSs @@ -46356,7 +47964,7 @@ L5: Cs-C=S(Cds-Cd)SsSs L6: Cs-C=S(Cds-Cdd)SsSs L7: Cs-C=S(Cds-Cdd-Cd)SsSs - L7: Cs-C=S(Cds-Cdd-Sd)SsSs + L7: Cs-C=S(Cds-Cdd-S2d)SsSs L6: Cs-C=S(Cds-Cds)SsSs L5: Cs-C=SC=SSsSs L5: Cs-C=SCbSsSs @@ -46367,7 +47975,7 @@ L6: Cs-(Cds-Cd)SsSsSs L7: Cs-(Cds-Cds)SsSsSs L7: Cs-(Cds-Cdd)SsSsSs - L8: Cs-(Cds-Cdd-Sd)SsSsSs + L8: Cs-(Cds-Cdd-S2d)SsSsSs L8: Cs-(Cds-Cdd-Cd)SsSsSs L5: Cs-CtSsSsSs L5: Cs-CbSsSsSs @@ -46379,7 +47987,7 @@ L6: Cs-(Cds-Cd)SsSsH L7: Cs-(Cds-Cds)SsSsH L7: Cs-(Cds-Cdd)SsSsH - L8: Cs-(Cds-Cdd-Sd)SsSsH + L8: Cs-(Cds-Cdd-S2d)SsSsH L8: Cs-(Cds-Cdd-Cd)SsSsH L5: Cs-CtSsSsH L5: Cs-CbSsSsH @@ -46390,24 +47998,24 @@ L6: Cs-(Cds-Cd)CsSsH L7: Cs-(Cds-Cds)CsSsH L7: Cs-(Cds-Cdd)CsSsH - L8: Cs-(Cds-Cdd-Sd)CsSsH + L8: Cs-(Cds-Cdd-S2d)CsSsH L8: Cs-(Cds-Cdd-Cd)CsSsH L5: Cs-CdsCdsSsH L6: Cs-(Cds-Cd)(Cds-Cd)SsH L7: Cs-(Cds-Cds)(Cds-Cds)SsH L7: Cs-(Cds-Cdd)(Cds-Cds)SsH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)SsH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)SsH L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)SsH L7: Cs-(Cds-Cdd)(Cds-Cdd)SsH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)SsH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)SsH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsH L5: Cs-CtCsSsH L5: Cs-CtCdsSsH L6: Cs-(Cds-Cd)CtSsH L7: Cs-(Cds-Cds)CtSsH L7: Cs-(Cds-Cdd)CtSsH - L8: Cs-(Cds-Cdd-Sd)CtSsH + L8: Cs-(Cds-Cdd-S2d)CtSsH L8: Cs-(Cds-Cdd-Cd)CtSsH L5: Cs-CtCtSsH L5: Cs-CbCsSsH @@ -46415,7 +48023,7 @@ L6: Cs-(Cds-Cd)CbSsH L7: Cs-(Cds-Cds)CbSsH L7: Cs-(Cds-Cdd)CbSsH - L8: Cs-(Cds-Cdd-Sd)CbSsH + L8: Cs-(Cds-Cdd-S2d)CbSsH L8: Cs-(Cds-Cdd-Cd)CbSsH L5: Cs-CbCtSsH L5: Cs-CbCbSsH @@ -46426,15 +48034,15 @@ L5: Cs-C=S(Cds-Cd)SsH L6: Cs-C=S(Cds-Cdd)SsH L7: Cs-C=S(Cds-Cdd-Cd)SsH - L7: Cs-C=S(Cds-Cdd-Sd)SsH + L7: Cs-C=S(Cds-Cdd-S2d)SsH L6: Cs-C=S(Cds-Cds)SsH - L4: Cs-CSsHH + L4: Cs-CSHH L5: Cs-CsSsHH L5: Cs-CdsSsHH L6: Cs-(Cds-Cd)SsHH L7: Cs-(Cds-Cds)SsHH L7: Cs-(Cds-Cdd)SsHH - L8: Cs-(Cds-Cdd-Sd)SsHH + L8: Cs-(Cds-Cdd-S2d)SsHH L8: Cs-(Cds-Cdd-Cd)SsHH L5: Cs-CtSsHH L5: Cs-CbSsHH @@ -46445,6 +48053,7 @@ L4: Od-Od L4: Od-N3d L4: Od-N5d + L4: Od-Sd L3: Os L4: Os-N L5: Os-CN @@ -46504,46 +48113,120 @@ L5: Os-CsCs L5: Os-CsCb L5: Os-CbCb - L5: Os-Cs(Cds-Sd) + L5: Os-Cs(Cds-S2d) + L4: Os-CS + L5: Os-CsS4d + L5: Os-CsS6dd + L4: Os-SH + L5: Os-S4dH L2: Si L2: S - L3: Sd - L4: Sd-Cd - L4: Sd-Sd - L3: Ss - L4: Ss-HH - L4: Ss-CH - L5: Ss-CsH - L5: Ss-CdH - L5: Ss-CtH - L5: Ss-CbH - L5: Ss-COH - L5: Ss-C=SH - L4: Ss-SsH - L4: Ss-SsSs - L4: Ss-SsC - L5: Ss-SsCs - L5: Ss-SsCd - L5: Ss-SsCt - L5: Ss-SsCb - L5: Ss-C=SSs - L4: Ss-CC - L5: Ss-CsCs - L5: Ss-CsCd - L5: Ss-CsCO - L5: Ss-CsCt - L5: Ss-CsCb - L5: Ss-CdCd - L5: Ss-CdCt - L5: Ss-CdCb - L5: Ss-CtCt - L5: Ss-CtCb - L5: Ss-CbCb - L5: Ss-C=SCs - L5: Ss-C=SCt - L5: Ss-C=SC=S - L5: Ss-C=SCd - L5: Ss-C=SCb + L3: S2d + L4: S2d-Cd + L4: S2d-S2d + L3: S2s + L4: S2s-HH + L4: S2s-CH + L5: S2s-CsH + L5: S2s-CdH + L5: S2s-CtH + L5: S2s-CbH + L5: S2s-COH + L5: S2s-C=SH + L4: S2s-SH + L5: S2s-SsH + L4: S2s-SS + L5: S2s-SsSs + L4: S2s-SC + L5: S2s-SsC + L6: S2s-SsCs + L6: S2s-SsCd + L6: S2s-SsCt + L6: S2s-SsCb + L6: S2s-C=SSs + L4: S2s-CC + L5: S2s-CsCs + L5: S2s-CsCd + L5: S2s-CsCO + L5: S2s-CsCt + L5: S2s-CsCb + L5: S2s-CdCd + L5: S2s-CdCt + L5: S2s-CdCb + L5: S2s-CtCt + L5: S2s-CtCb + L5: S2s-CbCb + L5: S2s-C=SCs + L5: S2s-C=SCt + L5: S2s-C=SC=S + L5: S2s-C=SCd + L5: S2s-C=SCb + L4: S2s-OH + L3: S4dd + L4: S4dd-OdOd + L4: S4dd-CdOd + L3: S4d + L4:S4d-Od + L5: S4d-OdHH + L5: S4d-OdCC + L5: S4d-OdCH + L5: S4d-OdCS + L5: S4d-OdCO + L5: S4d-OdOO + L5: S4d-OdOH + L5: S4d-OdOS + L5: S4d-OdSS + L5: S4d-OdSH + L4:S4d-Cd + L5: S4d-CdCC + L5: S4d-CdCH + L5: S4d-CdHH + L5: S4d-CdOC + L5: S4d-CdOH + L3: S4s + L4: S4s-OCCH + L4: S4s-CCCH + L3: S4t + L4: S4t-CtC + L4: S4t-CtH + L4: S4t-CtO + L3: S6s + L4: S6s-CCCCCH + L4: S6s-OCCCCH + L3: S6d + L4: S6d-OdOCCH + L4: S6d-OdCCCH + L3: S6dd + L4: S6dd-OdOd + L5: S6dd-OdOdHH + L5: S6dd-OdOdCC + L5: S6dd-OdOdCH + L5: S6dd-OdOdCS + L5: S6dd-OdOdCO + L5: S6dd-OdOdOO + L5: S6dd-OdOdOH + L5: S6dd-OdOdOS + L5: S6dd-OdOdSS + L5: S6dd-OdOdSH + L4: S6dd-OdCd + L5: S6dd-OdCdCC + L5: S6dd-OdCdCH + L5: S6dd-OdCdOC + L4: S6dd-CdCd + L5: S6dd-CdCdCC + L5: S6dd-CdCdCH + L5: S6dd-CdCdOC + L3: S6ddd + L4: S6ddd-OdOdOd + L3: S6t + L4: S6t-CtCCC + L4: S6t-CtHHH + L4: S6t-CtOCC + L4: S6t-CtOCH + L3: S6td + L4: S6td-CtCdC + L4: S6td-CtOdC + L4: S6td-CtOdH L2: N L3: N1sc L3: N1s diff --git a/input/thermo/groups/longDistanceInteraction_noncyclic.py b/input/thermo/groups/longDistanceInteraction_noncyclic.py index 5aa0e35521..25add2fb36 100644 --- a/input/thermo/groups/longDistanceInteraction_noncyclic.py +++ b/input/thermo/groups/longDistanceInteraction_noncyclic.py @@ -52,7 +52,7 @@ label = "int14_gauche", group = """ -1 *1 [Cs,Os,Cd,Ss] u0 {2,S} +1 *1 [Cs,Os,Cd,S2s] u0 {2,S} 2 *2 Cs u0 {1,S} """, thermo = ThermoData( @@ -811,7 +811,7 @@ label = "SsCs", group = """ -1 *1 Ss u0 {2,S} +1 *1 S2s u0 {2,S} 2 *2 Cs u0 {1,S} """, thermo = ThermoData( @@ -828,10 +828,10 @@ entry( index = 24, - label = "Ss(Cs(CsHH)H)", + label = "S2s(Cs(CsHH)H)", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {2,S} @@ -856,7 +856,7 @@ group = """ 1 *1 Cs u0 {2,S} {4,S} {5,S} -2 [Cs,Os,Ss] u0 {1,S} {3,S} +2 [Cs,Os,S2s] u0 {1,S} {3,S} 3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} @@ -1044,7 +1044,7 @@ group = """ 1 *1 Cs u0 {2,S} {4,S} {5,S} -2 Ss u0 {1,S} {3,S} +2 S2s u0 {1,S} {3,S} 3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} @@ -1070,7 +1070,7 @@ group = """ 1 *1 Cs u0 {2,S} {4,S} {5,S} {9,S} -2 Ss u0 {1,S} {3,S} +2 S2s u0 {1,S} {3,S} 3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} @@ -1097,7 +1097,7 @@ group = """ 1 *1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Ss u0 {1,S} {3,S} +2 S2s u0 {1,S} {3,S} 3 *2 Cs u0 {2,S} {7,S} {8,S} {9,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} @@ -1153,7 +1153,7 @@ L5: CdCs-ST L5: CdCs-SQ L3: SsCs - L4: Ss(Cs(CsHH)H) + L4: S2s(Cs(CsHH)H) L2: int15 L3: CsCsCs L4: CsCsCs-TQ diff --git a/input/thermo/groups/radical.py b/input/thermo/groups/radical.py index 79f726c38b..fd554656d2 100644 --- a/input/thermo/groups/radical.py +++ b/input/thermo/groups/radical.py @@ -4681,7 +4681,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -4699,7 +4699,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -4723,7 +4723,7 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = None, @@ -4741,7 +4741,7 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -4764,7 +4764,7 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -4787,7 +4787,7 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -4810,7 +4810,7 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 C u0 {2,D} """, @@ -4834,9 +4834,9 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} {5,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4859,7 +4859,7 @@ 1 * Cs u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} 3 C u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -4877,7 +4877,7 @@ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4900,7 +4900,7 @@ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4923,7 +4923,7 @@ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4946,7 +4946,7 @@ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} """, thermo = ThermoData( @@ -4970,8 +4970,8 @@ 1 * Cs u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} {5,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4992,8 +4992,8 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} 4 R u0 {1,S} """, thermo = None, @@ -5010,8 +5010,8 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -5034,8 +5034,8 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5052,8 +5052,8 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5075,8 +5075,8 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5093,8 +5093,8 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5111,8 +5111,8 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} """, thermo = None, @@ -5130,9 +5130,9 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} {5,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -5148,9 +5148,9 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5168,7 +5168,7 @@ 1 * Cs u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} 3 Os u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = u'CCsJOHSH', shortDesc = u"""""", @@ -5185,7 +5185,7 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Os u0 {1,S} {5,S} -3 Ss u0 {1,S} {6,S} +3 S2s u0 {1,S} {6,S} 4 C u0 {1,S} 5 H u0 {2,S} 6 H u0 {3,S} @@ -6356,11 +6356,11 @@ entry( index = 257, - label = "CdsJ-Ss", + label = "CdsJ-S2s", group = """ 1 * Cd u1 {2,S} {3,D} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 C u0 {1,D} """, thermo = ThermoData( @@ -6466,7 +6466,7 @@ group = """ 1 * CS u1 {2,D} -2 Sd u0 {1,D} +2 S2d u0 p2 {1,D} """, thermo = None, shortDesc = u"""""", @@ -6478,12 +6478,12 @@ entry( index = -1, - label = "C=SJ-Ss", + label = "C=SJ-S2s", group = """ 1 * CS u1 {2,S} {3,D} -2 Ss u0 {1,S} -3 Sd u0 {1,D} +2 S2s u0 p2 {1,S} +3 S2d u0 p2 {1,D} """, thermo = None, shortDesc = u"""""", @@ -6500,7 +6500,7 @@ """ 1 * CS u1 {2,S} {3,D} 2 H u0 {1,S} -3 Sd u0 {1,D} +3 S2d u0 p2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6522,7 +6522,7 @@ """ 1 * CS u1 {2,S} {3,D} 2 C u0 {1,S} -3 Sd u0 {1,D} +3 S2d u0 p2 {1,D} """, thermo = None, shortDesc = u"""""", @@ -6539,7 +6539,7 @@ """ 1 * CS u1 {2,S} {3,D} 2 Cd u0 {1,S} -3 Sd u0 {1,D} +3 S2d u0 p2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6561,7 +6561,7 @@ """ 1 * CS u1 {2,S} {3,D} 2 Cs u0 {1,S} -3 Sd u0 {1,D} +3 S2d u0 p2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7215,6 +7215,7 @@ """, ) + entry( index = 110, label = "NJ", @@ -7453,9 +7454,9 @@ label = "SJ", group = """ -1 * Ss u1 +1 * S u1 """, - thermo = u'OJ', + thermo = u'S2J', shortDesc = u"""""", longDesc = u""" @@ -7465,11 +7466,11 @@ entry( index = 235, - label = "SJ-H", + label = "S2J-H", group = """ -1 * Ss u1 {2,S} -2 H u0 {1,S} +1 * S2s u1 p2 {2,S} +2 H u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7486,13 +7487,13 @@ entry( index = -1, - label = "SJ-C", + label = "S2J-C", group = """ -1 * Ss u1 {2,S} -2 C u0 {1,S} +1 * S2s u1 p2 {2,S} +2 C u0 {1,S} """, - thermo = None, + thermo = u'S2J-Cs', shortDesc = u"""""", longDesc = u""" @@ -7502,11 +7503,11 @@ entry( index = 236, - label = "SJ-Cs", + label = "S2J-Cs", group = """ -1 * Ss u1 {2,S} -2 Cs u0 {1,S} +1 * S2s u1 p2 {2,S} +2 Cs u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7523,11 +7524,11 @@ entry( index = 238, - label = "SJ-Ct", + label = "S2J-Ct", group = """ -1 * Ss u1 {2,S} -2 Ct u0 {1,S} +1 * S2s u1 p2 {2,S} +2 Ct u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7544,11 +7545,11 @@ entry( index = 239, - label = "SJ-Cb", + label = "S2J-Cb", group = """ -1 * Ss u1 {2,S} -2 Cb u0 {1,S} +1 * S2s u1 p2 {2,S} +2 Cb u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7565,12 +7566,12 @@ entry( index = 237, - label = "SJ-Cd", + label = "S2J-Cd", group = """ -1 * Ss u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 * S2s u1 p2 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7587,12 +7588,12 @@ entry( index = 240, - label = "SJ-C=S", + label = "S2J-C=S", group = """ -1 * Ss u1 {2,S} -2 CS u0 {1,S} {3,D} -3 Sd u0 {2,D} +1 * S2s u1 p2 {2,S} +2 CS u0 {1,S} {3,D} +3 S2d u0 p2 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7609,12 +7610,12 @@ entry( index = 266, - label = "SJ-CO", + label = "S2J-CO", group = """ -1 * Ss u1 {2,S} -2 CO u0 {1,S} {3,D} -3 Od u0 {2,D} +1 * S2s u1 p2 {2,S} +2 CO u0 {1,S} {3,D} +3 Od u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7631,13 +7632,13 @@ entry( index = -1, - label = "SJ-Ss", + label = "S2J-S2s", group = """ -1 * Ss u1 {2,S} -2 Ss u0 {1,S} +1 * S2s u1 p2 {2,S} +2 S2s u0 p2 {1,S} """, - thermo = None, + thermo = u'S2J-S2s-H', shortDesc = u"""""", longDesc = u""" @@ -7647,12 +7648,12 @@ entry( index = 241, - label = "SJ-Ss-H", + label = "S2J-S2s-H", group = """ -1 * Ss u1 {2,S} -2 Ss u0 {1,S} {3,S} -3 H u0 {2,S} +1 * S2s u1 p2 {2,S} +2 S2s u0 p2 {1,S} {3,S} +3 H u0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7669,12 +7670,12 @@ entry( index = 242, - label = "SJ-Ss-Cs", + label = "S2J-S2s-Cs", group = """ -1 * Ss u1 {2,S} -2 Ss u0 {1,S} {3,S} -3 C u0 {2,S} +1 * S2s u1 p2 {2,S} +2 S2s u0 p2 {1,S} {3,S} +3 C u0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7691,12 +7692,12 @@ entry( index = 243, - label = "SJ-Ss-Ss", + label = "S2J-S2s-S2s", group = """ -1 * Ss u1 {2,S} -2 Ss u0 {1,S} {3,S} -3 Ss u0 {2,S} +1 * S2s u1 p2 {2,S} +2 S2s u0 p2 {1,S} {3,S} +3 S2s u0 p2 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7935,7 +7936,7 @@ group = """ 1 * CS u2 {2,D} -2 Sd u0 {1,D} +2 S2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8083,7 +8084,7 @@ label = "SJ2_triplet", group = """ -1 * S u2 p2 +1 * S u2 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8335,7 +8336,7 @@ group = """ 1 * CS u0 p1 {2,D} -2 Sd u0 {1,D} +2 S2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8450,6 +8451,272 @@ """, ) +entry( + index = 2001, + label = "S4dJ-OdH", + group = +""" +1 Od u0 p2 c0 {2,D} +2 * S4d u1 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.510000,-1.200000,-1.930000,-2.590000,-3.600000,-4.270000,-5.100000],'cal/(mol*K)'), + H298 = (58.000000,'kcal/mol'), + S298 = (0.540000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +From comparison with the saturated closed-shell species, mostly calculated at cbsqb3 with the hydrogen value take from BurcatH2O2 library, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2002, + label = "S2sJ-O", + group = +""" +1 * S2s u1 p2 c0 {2,S} +2 Os u0 p2 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-3.159038,-4.009747,-4.361871,-4.910916,-5.320592,-5.530248,-5.757974],'cal/(mol*K)'), + H298 = (108.577118,'kcal/mol'), + S298 = (-7.477222,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +From comparison with the saturated closed-shell species, mostly calculated at cbsqb3 with the hydrogen value take from BurcatH2O2 library, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2003, + label = "S4dJ-OdO", + group = +""" +1 Od u0 p2 c0 {2,D} +2 * S4d u1 p1 c0 {1,D} {3,S} +3 Os u0 p2 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-1.710000,-2.410000,-3.090000,-3.650000,-4.420000,-4.890000,-5.450000],'cal/(mol*K)'), + H298 = (58.900000,'kcal/mol'), + S298 = (0.140000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +From comparison with the saturated closed-shell species, mostly calculated at cbsqb3 with the hydrogen value take from BurcatH2O2 library, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2004, + label = "S6ddJ-OdOdH", + group = +""" +1 Od u0 p2 c0 {2,D} +2 * S6dd u1 p0 c0 {1,D} {3,D} {4,S} +3 Od u0 p2 c0 {2,D} +4 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.977000,0.640000,-0.027000,-0.741000,-1.913000,-2.873000,-4.269000],'cal/(mol*K)'), + H298 = (75.948000,'kcal/mol'), + S298 = (3.331000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +From comparison with the saturated closed-shell species, mostly calculated at cbsqb3 with the hydrogen value take from BurcatH2O2 library, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2005, + label = "S6ddJ-OdOdO", + group = +""" +1 Od u0 p2 c0 {2,D} +2 * S6dd u1 p0 c0 {1,D} {3,D} {4,S} +3 Od u0 p2 c0 {2,D} +4 Os u0 p2 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.539000,-1.537000,-2.332000,-2.933000,-4.010000,-4.785000,-5.701000],'cal/(mol*K)'), + H298 = (86.194000,'kcal/mol'), + S298 = (4.146000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +From comparison with the saturated closed-shell species, mostly calculated at cbsqb3 with the hydrogen value take from BurcatH2O2 library, 4/2017, Ryan Gillis +""", +) + +entry( + index = 2006, + label = "O2sJ-Ss", + group = +""" +1 * Os u1 p2 c0 {2,S} +2 S4d u0 p1 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.621000,-0.066000,-0.612000,-0.929000,-1.545000,-2.001000,-2.488000],'cal/(mol*K)'), + H298 = (28.134000,'kcal/mol'), + S298 = (2.635000,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +From comparison with the saturated closed-shell species, mostly calculated at cbsqb3 with the hydrogen value take from BurcatH2O2 library, 4/2017, Ryan Gillis +""", +) + + +entry( + index = 2007, + label = "SOJ", + group = +""" +1 * Os u1 p2 c0 {2,S} +2 S ux px c0 {1,S} +""", + thermo = u'O2sJ-Ss', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2007, + label = "S2J", + group = +""" +1 * S2s u1 p2 +""", + thermo = u'S2J-C', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2007, + label = "S4dJ", + group = +""" +1 * S4d u1 p1 +""", + thermo = u'S4dJ-OdO', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2007, + label = "S6ddJ", + group = +""" +1 * S6dd u1 p0 +""", + thermo = u'S6ddJ-OdOdO', + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +""", +) + +entry( + index = 2008, + label = "S4sJ", + group = +""" +1 * S4s u1 p1 +""", + thermo = u'S4sJ-CCC', + shortDesc = u"""Sulfur Oxygen Extension""", + longDesc = +u"""" +""", +) + +entry( + index = 2009, + label = "S6sJ", + group = +""" +1 * S6s u1 p0 +""", + thermo = u'S6sJ-CCCCC', + shortDesc = u"""Calculated at CBS-QB3""", + longDesc = +u"""" +""", +) + +entry( + index = 2010, + label = "S4sJ-CCC", + group = +""" +1 * S4s u1 p1 c0 {2,S} {3,S} {4,S} +2 C ux {1,S} +3 C ux {1,S} +4 C ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-2.055,-3.801,4.696,-5.408,-6.524,-7.325,-8.52],'cal/(mol*K)'), + H298 = (63.249,'kcal/mol'), + S298 = (12.849,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +Calculated at CBS-QB3 +""", +) + +entry( + index = 2010, + label = "S6sJ-CCCCC", + group = +""" +1 * S6s u1 p0 c0 {2,S} {3,S} {4,S} {5,S} {6,S} +2 C ux {1,S} +3 C ux {1,S} +4 C ux {1,S} +5 C ux {1,S} +6 C ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.815,3.48,2.34,1.364,-0.161,-1.233,-2.644],'cal/(mol*K)'), + H298 = (60.164,'kcal/mol'), + S298 = (9.723,'cal/(mol*K)'), + ), + shortDesc = u"""Sulfur/Oxygen Extension, Ryan Gillis""", + longDesc = +u"""" +From comparison with the saturated closed-shell species, mostly calculated at cbsqb3 with the hydrogen value take from BurcatH2O2 library, 4/2017, Ryan Gillis +""", +) + tree( """ L1: Radical @@ -8711,13 +8978,13 @@ L6: CCCJ=C=O L7: CC(C)CJ=C=O L7: C=C(C)CJ=C=O - L5: CdsJ-Ss + L5: CdsJ-S2s L5: C=CJO L4: CtJ L5: Acetyl L4: CbJ L4: C=SJ - L5: C=SJ-Ss + L5: C=SJ-S2s L5: C=SJ-H L5: C=SJ-C L6: C=SJ-Cd @@ -8750,6 +9017,8 @@ L6: C(=O)OOJ L6: C3COOJ L5: HOOJ + L4: SOJ + L5:O2sJ-Ss L3: NJ L4: N3sJ L5: NH2J @@ -8763,18 +9032,30 @@ L5: N3dJ_N L3: SiJ L3: SJ - L4: SJ-H - L4: SJ-C - L5: SJ-Cs - L5: SJ-Ct - L5: SJ-Cb - L5: SJ-Cd - L5: SJ-C=S - L5: SJ-CO - L4: SJ-Ss - L5: SJ-Ss-H - L5: SJ-Ss-Cs - L5: SJ-Ss-Ss + L4:S2J + L5: S2J-H + L5: S2J-C + L6: S2J-Cs + L6: S2J-Ct + L6: S2J-Cb + L6: S2J-Cd + L6: S2J-C=S + L6: S2J-CO + L5: S2J-S2s + L6: S2J-S2s-H + L6: S2J-S2s-Cs + L6: S2J-S2s-S2s + L5: S2sJ-O + L4:S4sJ + L5: S4sJ-CCC + L4:S4dJ + L5: S4dJ-OdH + L5: S4dJ-OdO + L4:S6sJ + L5: S6sJ-CCCCC + L4:S6ddJ + L5: S6ddJ-OdOdH + L5: S6ddJ-OdOdO L2: RJ2_triplet L3: CJ2_triplet L4: CsJ2_triplet diff --git a/input/thermo/groups/ring.py b/input/thermo/groups/ring.py index d05077fc66..ea8812e6fb 100644 --- a/input/thermo/groups/ring.py +++ b/input/thermo/groups/ring.py @@ -1952,12 +1952,12 @@ label = "sixnosidedouble", group = """ -1 * [Cs,Os,N3s,Ss] u0 {2,S} {6,S} -2 [Cs,Os,N3s,Ss] u0 {1,S} {3,S} -3 [Cs,Os,N3s,Ss] u0 {2,S} {4,S} -4 [Cs,Os,N3s,Ss] u0 {3,S} {5,S} -5 [Cs,Os,N3s,Ss] u0 {4,S} {6,S} -6 [Cs,Os,N3s,Ss] u0 {1,S} {5,S} +1 * [Cs,Os,N3s,S2s] u0 {2,S} {6,S} +2 [Cs,Os,N3s,S2s] u0 {1,S} {3,S} +3 [Cs,Os,N3s,S2s] u0 {2,S} {4,S} +4 [Cs,Os,N3s,S2s] u0 {3,S} {5,S} +5 [Cs,Os,N3s,S2s] u0 {4,S} {6,S} +6 [Cs,Os,N3s,S2s] u0 {1,S} {5,S} """, thermo = u'Cyclohexane', shortDesc = u"""""", @@ -2172,12 +2172,12 @@ label = "hexasulfur", group = """ -1 * Ss u0 {2,S} {6,S} -2 Ss u0 {1,S} {3,S} -3 Ss u0 {2,S} {4,S} -4 Ss u0 {3,S} {5,S} -5 Ss u0 {4,S} {6,S} -6 Ss u0 {1,S} {5,S} +1 * S2s u0 {2,S} {6,S} +2 S2s u0 {1,S} {3,S} +3 S2s u0 {2,S} {4,S} +4 S2s u0 {3,S} {5,S} +5 S2s u0 {4,S} {6,S} +6 S2s u0 {1,S} {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3353,13 +3353,13 @@ label = "heptasulfur", group = """ -1 * Ss u0 {2,S} {7,S} -2 Ss u0 {1,S} {3,S} -3 Ss u0 {2,S} {4,S} -4 Ss u0 {3,S} {5,S} -5 Ss u0 {4,S} {6,S} -6 Ss u0 {5,S} {7,S} -7 Ss u0 {1,S} {6,S} +1 * S2s u0 {2,S} {7,S} +2 S2s u0 {1,S} {3,S} +3 S2s u0 {2,S} {4,S} +4 S2s u0 {3,S} {5,S} +5 S2s u0 {4,S} {6,S} +6 S2s u0 {5,S} {7,S} +7 S2s u0 {1,S} {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3611,14 +3611,14 @@ label = "octasulfur", group = """ -1 * Ss u0 {2,S} {8,S} -2 Ss u0 {1,S} {3,S} -3 Ss u0 {2,S} {4,S} -4 Ss u0 {3,S} {5,S} -5 Ss u0 {4,S} {6,S} -6 Ss u0 {5,S} {7,S} -7 Ss u0 {6,S} {8,S} -8 Ss u0 {1,S} {7,S} +1 * S2s u0 {2,S} {8,S} +2 S2s u0 {1,S} {3,S} +3 S2s u0 {2,S} {4,S} +4 S2s u0 {3,S} {5,S} +5 S2s u0 {4,S} {6,S} +6 S2s u0 {5,S} {7,S} +7 S2s u0 {6,S} {8,S} +8 S2s u0 {1,S} {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), diff --git a/input/thermo/libraries/BurcatNS.py b/input/thermo/libraries/BurcatNS.py new file mode 100644 index 0000000000..300d9fa468 --- /dev/null +++ b/input/thermo/libraries/BurcatNS.py @@ -0,0 +1,3807 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "BurcatNS" +shortDesc = u"" +longDesc = u""" +Alexander Burcat and Branko Ruscic +"Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for +Combustion with updates from Active Thermochemical Tables" TAE # 960; ANL-50/20 +Technion-IIT, Aerospace Engineering, and Argonne National Laboratory, Chemistry +Division, 2005. +http://garfield.chem.elte.hu/Burcat/burcat.html + +Thermo data of species relevant for S/N systems which are not already present in other RMG libraries at better levels were taken here. +""" + +entry( + index = 1, + label = "TrinitroMethane", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {8,S} {11,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p3 c-1 {2,S} +5 N u0 p0 c+1 {1,S} {6,D} {7,S} +6 O u0 p2 c0 {5,D} +7 O u0 p3 c-1 {5,S} +8 N u0 p0 c+1 {1,S} {9,D} {10,S} +9 O u0 p2 c0 {8,D} +10 O u0 p3 c-1 {8,S} +11 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.67089,0.0680307,-7.78812e-05,4.43795e-08,-1.00716e-11,-4527.09,25.6726], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[19.6787,0.0097922,-3.98954e-06,6.90038e-10,-4.30975e-14,-9129.56,-65.3723], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T09/10""", + longDesc = +u""" +517-25-9 +CH(NO2)3 Tri-Nitro Methane STATWT = 1 SYMNO = 3 IA = 50.830948 IB = 68.4055572 +IC = 99.2098743 (Ir(NO2)= 5.96 ROSYM = 2 V(2) = 0.1 kcal/mole)3 +NU = 2749,1962,1572,1261,1232,1167,1135,1064,993,884,724,708,670,619,563,490, +449,421,368,347,335,210,170,157. REF= A.BURCAT PM3 JPCRD 28,(1999),63 +Moments=Melius HF298=-3.2 kcal REF=Carpenter et. al. JCED 15,(1970),535 Max +Lst Sq Error Cp @ 1300 K 0.50% +""", +) + +entry( + index = 2, + label = "CNH2", + molecule = +""" +multiplicity 4 +1 C u3 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.77102,-0.000848553,1.88163e-05,-2.33774e-08,9.13379e-12,43145.2,5.09399], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.84864,0.00516805,-1.7856e-06,2.80594e-10,-1.64782e-14,42842.2,3.24371], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""triradical T 2/12""", + longDesc = +u""" +35430-17-2 +CNH2 triradical SIGMA=2. STATWT=2. IA=0.2456 IB=2.2408 IC=2.4865 +Nu=3331.5,3304,1652,1438,1029,718 HF298=368.7+/-1.45 kJ REF=ATcT C 2011 +{HF298=366.7+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.40%. +CNH2 triradical T 2/12C 1.H 2.N 1. 0.G 200.000 6000.000 B 28.03332 1 +""", +) + +entry( + index = 3, + label = "NH2CO", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.5364,0.00973407,-3.87293e-07,-5.90128e-09,3.01182e-12,-3096.24,8.47952], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.69169,0.00608718,-2.09434e-06,3.28449e-10,-1.92704e-14,-3810.29,-3.2271], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""H2N-C*=O T09/09""", + longDesc = +u""" +3858-51-7 +CH2NO H2N-C(*)=O RADICAL STATWT=2 SIGMA=2 IA=0.6788 IB=7.7562 IC=8.4350 +NU=3695,3484,1871,1626,1233,1090,641,521,211. HF298=-3.225+/-2. kcal REF=Burcat +G3B3 {HF298=-5.57 +/-2.37 kcal REF= C. Melius Database BAC/MP4 C37; +HF298=-15.1+/-4. kJ REF=Luo Comprehensive Handbook Chem. Bond Energ. CRC press +2007; HF298=-15.7 kJ REF=Morochkin & Dorofeeva Comp.& Theo Chem. 991,(2012),182} +Max Lst Sq Error Cp @ 6000 K 0.36%. +""", +) + +entry( + index = 4, + label = "CH2ONO2", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 O u0 p2 c0 {1,S} {5,S} +5 N u0 p0 c+1 {4,S} {6,D} {7,S} +6 O u0 p2 c0 {5,D} +7 O u0 p3 c-1 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.98654,0.0247991,-1.17176e-05,-5.3682e-09,4.80947e-12,10020.3,13.6939], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.3914,0.00766104,-3.02728e-06,5.16125e-10,-3.19767e-14,7784.86,-25.4152], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""RADICAL T05/98""", + longDesc = +u""" +38082-43-8 ?? +*CH2ONO2 METHYL-NITRATE-RADICAL STATWT = 2 SYMNO = 1 IA = 6.5230882 +IB = 16.246015 IC = 22.69382 Ir(NO2) = 5.96 ROSYM = 2 V(2) = 9.1 kcal +Ir(CH2) = 0.345711 ROSYM = 2 V(2) = 2.3 kcal NU= 3142,3009,1727,1412, +1306,1165,1120,921,766,718,683,608,364. HF298 = 23.65 kcal +REF = Melius Database 1988 P73BJ Max Lst Sq Error Cp @ 1300 K 0.56% +""", +) + +entry( + index = 5, + label = "NH2CN", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 N u0 p1 c0 {2,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.52226,0.0163678,-1.69373e-05,1.085e-08,-2.97871e-12,14833,10.538], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.34124,0.00632803,-2.16285e-06,3.37451e-10,-1.97201e-14,14145.5,-3.51782], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""H2N-CN T09/09""", + longDesc = +u""" +420-04-2 +CH2N2 CYANAMIDE H2N-CN SIGMA=2 STATWT=1 IA=0.2746 IB=8.3336 IC=8.5352 +NU =406,484,603,1098,1209,1662,2367,3541,3635 HF298=32.159+/-2. kcal +REF=Burcat G3B3 {HF298= 32.478+/-4.8 kcal REF=C. MELIUS, BAC/MP4 Database +N62Z} Max Lst Sq Error Cp @ 6000 K 0.36% +""", +) + +entry( + index = 6, + label = "NHCNH", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,D} +2 N u0 p1 c0 {1,D} {4,S} +3 N u0 p1 c0 {1,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.7513,0.0185799,-1.40651e-05,2.15779e-09,1.63974e-12,16388.4,13.8507], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.94596,0.0058076,-1.98052e-06,3.0856e-10,-1.80146e-14,15345.5,-7.36413], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Carbodiimi T09/09""", + longDesc = +u""" +151-51-9 +CH2N2 CARBODIIMIDE HN=C=NH SIGMA=2 STATWT=1 IA=0.2286 IB=8.1420 IC=8.1433 +NU=3572(2),2242,1290,941,938,748,522.6(2) HF298=35.009+/-2. kcal REF=Burcat +G3B3 {HF298=35.613+/-3.56 Kcal REF=C.MELIUS BAC/MP4 Database N62Y} Max Lst +Sq Error Cp @ 6000 K 0.33% +""", +) + +entry( + index = 7, + label = "cCH2NN", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.01289,-0.00729541,5.24659e-05,-6.47585e-08,2.55023e-11,36709.7,6.07517], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.9494,0.00716065,-2.57368e-06,4.15744e-10,-2.49024e-14,35703.5,-2.6732], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""cyc-CH2-N T01/07""", + longDesc = +u""" +157-22-2 +CH2N2 CYCLO DIAZIRINE H2(CN=N) STATWT=1 SIGMA=2 IA=2.0465 IB=3.5255 +IC=4.9876 NU=849,996,1014,1066,1160,1521,1743,3155,3268 HF298=75.374 kcal +REF=Burcat G3B3 calc {HF298=75.1 kcal REF=G3X calc; HF298=76.516+/-4.54 KCAL +REF=MELIUS BAC/MP4 Database N62; HF298=74.10 kcal REF=G2 calc Catoire & +Swihart J. Prop & Power 18,(2002),1242} MAX LST SQ ERROR CP @ 200 K 0.73% +""", +) + +entry( + index = 8, + label = "cCHNNH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.17248,0.00253367,2.71936e-05,-3.91007e-08,1.62465e-11,46646.4,9.89092], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.40396,0.00665047,-2.36584e-06,3.79549e-10,-2.26261e-14,45593.4,-3.9535], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""c(-CH=N-NH)T01/07""", + longDesc = +u""" +157-23-3 +CH2N2 1H-Diazirine Cyclo H(-C=N-NH-) SIGMA=1 STATWT=1 IA=2.1104 IB=3.7455 +IC=5.5668 Nu=3324,3234,1804,1372,1194,1045,978,805,554 HF298=95.139 kcal +REF=Burcat G3B3 calc {HF298=94.36 kcal REF=G2 calc Catoire & Swihart J. Prop & +Power 18,(2002),1242} Max Lst Sq Error Cp @ 200 K 0.51%. +""", +) + +entry( + index = 9, + label = "CH2N2O", + molecule = +""" +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.48959,0.0125272,5.44139e-06,-1.61064e-08,7.36625e-12,25996.1,9.37452], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.26219,0.00787392,-2.85369e-06,4.63521e-10,-2.78698e-14,24651.5,-11.5596], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""H2C=N-N=O T05/08""", + longDesc = +u""" +90251-09-5 +CH2N2O H2C=N-N=O SIGMA=2 STATWT=1 Ia=1.5340 Ib=15.3036 Ic=16.7906 +Nu=3209,3084,1758,1682,1457,1207,1101,823,700,562,396,74.26 HF298=54.873 kcal +REF=Burcat G3B3 calc. {HF298= REF=Pitz and Westbrook Proc. Comb. Inst +31(2),(2007),2343} Max Lst Sq Error Cp @ 1300 K 0.48% +""", +) + +entry( + index = 10, + label = "CH2N2O2", + molecule = +""" +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p0 c+1 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p3 c-1 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.31412,0.0247488,-1.3686e-05,-1.21679e-09,2.77887e-12,13879.9,15.2896], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.91359,0.00871159,-3.1685e-06,5.13059e-10,-3.0767e-14,11922.7,-19.3937], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""H2C=N-N T05/08""", + longDesc = +u""" +647700-85-2 +CH2N2O2 H2C=N-NO2 SIGMA=2 STATWT=1 IA=6.9821 IB=16.6633 IC=23.5617 +Ir(NO2)=2.3634 ROSYM=2 V(3)=811. cm-1 Nu=3238,3132,1734,1705,1439,1358,1188, +1093,881,838,647,556,526,400 HF298=30.897 kcal REF=Burcat G3B3 calc. +{HF298= REF=Pitz and Westbrook Proc. Comb. Inst 31(2),(2007),2343} Max +Lst Sq Error Cp @ 1300 K 0.48%. +""", +) + +entry( + index = 11, + label = "CH2N4", + molecule = +""" +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 N u0 p1 c0 {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {7,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.42186,0.00270901,6.32709e-05,-9.18466e-08,3.85276e-11,37248.8,15.6707], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.56211,0.00942178,-3.42556e-06,5.5813e-10,-3.3647e-14,34595.4,-21.2704], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Cy Tetrazol T 8/14""", + longDesc = +u""" +288-94-8 +CH2N4 Cy 1H-Tetrazol SIGMA=1 STATWT=1 IA=7.9934 IB=8.1428 IC=16.1362 +Nu=563,690,737,848,969,1011,1046,1069,1151,1273,1300,1466,1518,3311,3654 +REF=Burcat B3LYP/6-31G(d) HF298=320.+/-3. kJ REF=Balepin Lebedev et al +Svoistva Veshchestv Str. Mol. 1977 93-98. HF298(sol)=236.+/-0.4 kJ REF=IBID. +Max Lst Sq Error Cp @ 200 K ***1.1%*** @ 6000 K 0.49%. +""", +) + +entry( + index = 12, + label = "HCNH2", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.06783,0.00575753,1.28819e-05,-2.16396e-08,9.41882e-12,27486.8,9.32859], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.54681,0.00696592,-2.37422e-06,3.69518e-10,-2.15501e-14,26874.8,0.555536], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Aminomethy T10/14""", + longDesc = +u""" +35430-17-2 +HCNH2 Aminomethylene SIGMA=1 STATWT=3 IA=0.3748 IB=2.9137 IC=3.0035 +Nu=3517,3450,3086,1665,1274,1120,1096,667,523 REF=Burcat G3B3 HF298=238.9 ++/-2.5 kJ REF=Ruscic ATcT D 2013 {HF298=91.216+/-2. kcal REF=Burcat G3B3} +Max Lst Sq Error Cp @ 6000 K 0.39% +""", +) + +entry( + index = 13, + label = "CH2NOH", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.2875,7.43413e-06,4.28079e-05,-5.73648e-08,2.3207e-11,986.54,10.3124], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.40781,0.00929482,-3.23171e-06,5.03362e-10,-2.92822e-14,-250.712,-4.0821], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""C2H=NO T12/09""", + longDesc = +u""" +75-17-2 +CH3NO FORMALDEHYDE-OXIME CH2=N-OH SIGMA=2 STATWT=1 A0=2.258 B0=0.396 +C0=0.336 Ir(OH)=0.12676 ROSYM=1 V(3)=8897. cm-1 NU=3650,3110,2973,1647,1410, +1318,1166,893,530,953,774,400 REF= M.E. JACOX JPCRD 19,(1990),1485 +HF298=4.457+/-2 kJ REF=Burcat G3B3 {HF298=~7. KCAL REF=NIST 1991} Max Lst Sq +Error Cp @ 200 K 0.63% +""", +) + +entry( + index = 14, + label = "cCHNHNH", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.50921,-0.00528962,6.24244e-05,-8.21227e-08,3.3442e-11,54259.9,9.17833], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.79825,0.00880092,-3.10084e-06,4.94272e-10,-2.93339e-14,52807.4,-7.13285], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""(-CH*N=NH-T01/07""", + longDesc = +u""" +133473-39-9 +CH3N2 Diaziridine C Radical, cyclo(-CH*-NH-NH-) SIGMA=2 STATWT=2 IA=2.8583 +IB=3.4835 IC=5.6503 Nu=3427,3390,3147,1396,1298,1259,1184,1126,1026,883,855, +726 HF298=110.243 kcal REF=Burcat G3B3 calc {HF298=115.88 kcal REF= G2 Catoire +& Swihart J Prop. Power 18,(2002),1242} Max Lst Sq Error Cp @ 200 K **1.06%*** +""", +) + +entry( + index = 15, + label = "cNNHCH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 N u1 p1 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.70718,-0.0072698,6.66436e-05,-8.56628e-08,3.45245e-11,44865.1,9.11001], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.59949,0.00908271,-3.22556e-06,5.16867e-10,-3.07864e-14,43452.4,-5.46725], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""(-CH2N=N*-T01/07""", + longDesc = +u""" +127843-62-3 +CH3N2 Diaziridine N Radical Cyclo(-CH2-NH-N*-) SIGMA=1 STATWT=2 IA=2.8352 +IB=3.4685 IC=5.5084 Nu=3412,3199,3108,1546,1325,1230,1130,1094,1018,974,891, +765 HF298=91.577 kcal REF=Burcat G3B3 calc {HF298=91.33 kcal REF= G2 Catoire +& Swihart J Prop. Power 18,(2002),1242} Max Lst Sq Error Cp @ 200 K **1.06%*** +""", +) + +entry( + index = 16, + label = "OHCH2NNO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 N u0 p0 c+1 {3,S} {7,S} {8,D} +3 N u1 p1 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p3 c-1 {2,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.53461,0.0240086,5.84816e-06,-2.79984e-08,1.38116e-11,2772.99,13.9279], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.3244,0.011443,-4.20916e-06,6.87755e-10,-4.14592e-14,217.51,-28.3866], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""rad T05/08""", + longDesc = +u""" +CH3N2O3 radical H2C(OH)-N*NO2 SIGMA=1 STATWT=2 IA=11.8164 IB=28.3471 +IC=32.4371 Ir(NO2)=4.93279 ROSYM=2 V(3)=811. cm-1 Ir(OH)=0.18219 ROSYM=1 +V(3)=323.2 V(6)=-0.521 (like methanol) Nu=3701,3091,2967,1626,1486,1425,1383, +1332,1231,1136,979,945,856,824,619,543,499,446,244 HF298=9.731 kcal REF=Burcat +G3B3 calc {HF298= REF=Pitz & Westbrook Proc. Comb. Inst. 32(2),2007,2343} +Max Lst Sq Error Cp @ 6000 K 0.48% +""", +) + +entry( + index = 17, + label = "CH3N3O4", + molecule = +""" +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 N u0 p0 c+1 {2,S} {4,S} {5,D} +4 O u0 p3 c-1 {3,S} +5 O u0 p2 c0 {3,D} +6 N u0 p0 c+1 {2,S} {7,S} {8,D} +7 O u0 p3 c-1 {6,S} +8 O u0 p2 c0 {6,D} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.52556,0.0287065,1.12708e-05,-3.9357e-08,1.88296e-11,8865.25,10.7454], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[14.6091,0.0137699,-5.21915e-06,8.68671e-10,-5.30055e-14,5466.8,-44.4152], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""CH3N(NO2)2T 4/13""", + longDesc = +u""" +25346-05-8 +CH3N3O4 MethylDinitramine CH3-N(NO2)2 SIGMA=2 STATWT=1 IA=24.1959 +IB=42.1294 IC=60.9276 Ir(CH3)=0.51926 ROSYM=3 V(3)=1253 cm-1 [Ir(NO2)=5.96 +ROSYM=2 V(3)=270. cm-1]x2 Nu=3218,3183,3091,1757,1707,1516,1512,1469,1373, +1307,1189,1182.5,1114,864,831,776,746,715,607,451,414,380,271,243 +HF298=95.793+/-8. kJ REF=Burcat G3B3 {HF298=43.1+/-6.3 kJ REF=Korsunskii et al +Bull Acad Sci USSR Div Chem Sci (1989),710; also Keshavarz et al. Indian J Mater. +Sci 13,(2006),542; HF298=53.5+/-0.8 kJ REF=Miroshnichenko et al Dokl Akad Nauk +SSSR 295,(1987),419} Max Lst Sq Error Cp @ 6000 K 0.53%. +""", +) + +entry( + index = 18, + label = "NH2CHNH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.52724,0.00993995,2.39539e-05,-3.93377e-08,1.66472e-11,4648.21,12.9718], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.50776,0.0103026,-3.62249e-06,5.76836e-10,-3.42163e-14,3036.11,-10.2337], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""NH=CH-NH2 T02/16""", + longDesc = +u""" +77269-36-4 or 155835-45-3 +CH4N2 AminoMethen-Imine NH=CH-NH2 SIGMA=1 STATWT=1 IA=1.2688 IB=7.8067 +IC=9.0133 Ir(NH2)=0.2934 ROSYM=2 V(3)=2500. cm-1 Nu=3673,3555,3490,3056, +1759,1651,1435,1351,1125,1107,1052,811,611,555,[415 internal rotation] +HF298=11.893+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error cp @ 6000 K 0.47% +""", +) + +entry( + index = 19, + label = "cCH2NHNH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.31065,-0.0141446,9.03614e-05,-1.10333e-07,4.33491e-11,27548.3,5.682], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.16688,0.011966,-4.22259e-06,6.73715e-10,-4.00072e-14,26091.1,-5.20599], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""c-CH2-N T01/07""", + longDesc = +u""" +41977-52-0 or 41977-53-1 or 76612-78-7 +CH4N2 Diaziridine-trans Cy(-H2C-NH-NH-) SIGMA=2 STATWT=1 IA=3.5188 +IB=3.5460 IC=5.9552 Nu=3440,3432,3198,3116,1562,1428,1350,1260,1228,1216,1153, +989,973,892,776.5 HF298=57.24 kcal REF=G3B3 calc REF=Burcat G3B3 calc +{HF298=60.67 kcal cis-G2 REF=Catoire & Swithart J. Prop. & Power 18,(2002),1242; +HF298=58.12 kcal trans-G3 HF298=56.1 kcal trans-G2 REF=Gessner & Ball THEOCHEM, +730,(2005),95} Max Lst Sq Error Cp @ 200 K ***1.15%*** +""", +) + +entry( + index = 20, + label = "urea", + molecule = +""" +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 N u0 p1 c0 {2,S} {7,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.210708,0.0436949,-4.60608e-05,2.36548e-08,-4.42051e-12,-29419.9,26.0662], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.3465,0.00895411,-3.10368e-06,4.89573e-10,-2.88532e-14,-32012.8,-26.9745], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Urea (NH2 T 2/06""", + longDesc = +u""" +57-13-6 +CH4N2O Urea (NH2)2C=O SIGMA=1 STATWT=1 IA=7.5773 IB=8.1422 IC=15.5603 +(Ir=0.27257 ROSYM=1 V3=1980. cm-1 from CH3NH2)x2 NU=3548,3448,3440(2),1734, +1594(2),1394,1014,1000,790,618,600,578,542,410 HF298=-231.999 kJ HF0=-215.617 +kJ REF=Burcat G3B3 {HF298=-235.5 kJ REF=Dorofeeva & Tolmach Thermochim. Acta +240, (1994),47-66}. Max Lst Sq Error Cp @ 6000 K 0.34% +""", +) + +entry( + index = 21, + label = "NH2CNHNHNO2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 N u0 p0 c+1 {2,S} {7,S} {8,D} +5 N u0 p1 c0 {1,D} {11,S} +6 H u0 p0 c0 {2,S} +7 O u0 p3 c-1 {4,S} +8 O u0 p2 c0 {4,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.28862,0.0428325,-7.12055e-06,-2.97723e-08,1.71991e-11,8565.3,23.5165], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[15.836,0.0126172,-4.76894e-06,7.91212e-10,-4.81568e-14,4150.21,-53.8101], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""ogua T 2/06""", + longDesc = +u""" +556-88-7 +CH4N4O2 NITROGUANIDINE (PICRITE) NH2C(NH-NO2)=NH SIGMA=1 STATWT=1 IA=13.9665 +IB=44.0715 IC=57.0936 Ir(NH)=0.3093 ROSYM=1 V(3)=1980 cm-1 as CH3NH2 +Ir(-NHNO2)=5.428 ROSYM=1 V(3)=2000. cm-1 estim Ir(NO2)=4.7846 ROSYM=2 +V(3)=2800 cm-1 as in (CH3)2N-NO2 Nu=3629,3590,3540,3525,1790,1704,1660,1467, +1378,1339,1192,1107,1063,969,892,800,787,757,631,607,575,450,401,371 +HF298=89.295 kJ HF0=113.75 kJ REF=Burcat G3B3 calc { HF298=1.+/-20. kJ estim. +REF= Dorofeeva & Tolmach Thermochim. Acta 240, (1994),47-66; Hf298=44.77+/-12.5 +kJ REF=Osmont Catoire et al Comb Flame 151,(2007),262}. Max Lst Sq Error +Cp @ 6000 K 0.47% +""", +) + +entry( + index = 22, + label = "NH2CNH2NNO2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {8,S} {9,S} +4 N u0 p0 c+1 {5,S} {10,S} {11,D} +5 N u0 p1 c0 {1,D} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 O u0 p3 c-1 {4,S} +11 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.573278,0.0568402,-4.15607e-05,5.46018e-09,4.28389e-12,3791.46,30.0417], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[15.9838,0.0123303,-4.56952e-06,7.51185e-10,-4.55e-14,-797.938,-55.6641], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u""")2CNNOT 2/06""", + longDesc = +u""" +CH4N4O2 NITROGUANIDINE (NH2)2C=N-NO2 SIGMA=1 STATWT=1 IA=13.7657 IB=42.1226 +IC=55.7429 (Ir(NH2)=0.27642 ROSYM=1 V(3)=1980 cm-1)x2 Ir(NO2)=4.8768 +ROSYM=2 V(3)=2800 cm-1 NU=3680,3670,3571,3503,1697,1665,1636,1569,1492,1307, +1307,1196,1106,1060,927,796,786,746,668,616,589,464,432,424,374 HF298=48.162 kJ +HF0=73.410 kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.46% +""", +) + +entry( + index = 23, + label = "CH3NNH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 N u1 p1 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.34217,0.0109605,2.39705e-05,-4.06075e-08,1.76013e-11,23790,10.1531], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.77444,0.0120667,-4.19822e-06,6.63042e-10,-3.90817e-14,22404.6,-9.92485], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""CH3N*NH2 T02/07""", + longDesc = +u""" +51891-74-8 +CH5N2 METHYL HYDRAZINE RADICAL CH3N*NH2 SIGMA=1 STATWT=2 IA=1.8218 IB=8.0247 +IC=9.2375 Ir(CH3)=0.4776 ROSYM=3 V(3)=1283 cm-1 Ir(NH2)=0.2727 ROSYM=2 +V(3)=1301 cm-1 Nu=3588,3374,3135,3009,2948,1683,1511,1508,1453,1339,1292,1116, +1072,966,742,481 HF298=50.502 kcal REF=Burcat G3B3 calc {HF298=50.72 kcal +REF=Catoire & Swihart J. Prop Power 18, (2002),1242; HF298=51.43+/-1.3 kcal +REF=C.MELIUS DATABASE N86A} Max Lst Sq Error Cp @ 6000 K 0.46% +""", +) + +entry( + index = 24, + label = "CH2NHNH2", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.31544,0.0218627,-3.68464e-06,-1.3271e-08,8.00413e-12,30774.4,15.0726], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.12771,0.0114177,-3.88835e-06,6.04847e-10,-3.52613e-14,29391.5,-10.238], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""2*NHNH2 T02/07""", + longDesc = +u""" +442197-99-1 +CH5N2 METHENYL HYDRAZINE RADICAL CH2*NH-NH2 SIGMA=1 STATWT=2 IA=1.8334 +IB=8.2204 IC=9.4246 Ir(CH2)=0.3023 ROSYM=2 V(3)=1000 cm-1 Ir(NH2)=0.2934 +ROSYM=1 V(3)=1301 cm-1 Nu=3551,3514,3339,3250,3141,1714,1521,1481,1343,1263, +1254,1043,926,744,710,439 HF298=64.349 kcal REF=Burcat G3B3 calc {HF298=66.04 +kcal REF=Catoire & Swihart J. Prop Power 18, (2002),1242; HF298=65. kcal est. +Orlov et al J. Mol Struct 608,(2002),109} Max Lst Sq Error Cp @ 6000 K 0.39% +""", +) + +entry( + index = 25, + label = "NHC(NH2)2", + molecule = +""" +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 N u0 p1 c0 {2,S} {7,S} {8,S} +4 N u0 p1 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.395239,0.0330449,-8.09864e-06,-1.90812e-08,1.19155e-11,1876.53,24.2297], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.95418,0.0116167,-3.98187e-06,6.23233e-10,-3.65275e-14,-876.306,-26.0115], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""guanidinT 2/06""", + longDesc = +u""" +113-00-8 +CH5N3 GUANIDINE (NH2)2C=NH SIGMA=1 STATWT=1 IA=8.0205 IB=8.2786 IC=16.0571 +(Ir=0.2849 ROSYM=1 V(3)=1980 cm-1)x2 NU=3642,3638,3536,3531,3466,1767,1673, +1657,1470,1211,1154,1116,945,836,794,688,599,543,478 HF298=27.932 kJ +HF0=48.939 kJ REF=Burcat G3B3 {HF298=15.+/-10. kJ REF= Dorofeeva & Tolmach +Thermochim. Acta 240, (1994),47-66.} Max Lst Sq Error Cp @ 6000 K 0.37% +""", +) + +entry( + index = 26, + label = "cC(NO)", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {1,S} {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.35125,0.00462452,3.17563e-06,-8.80253e-09,4.152e-12,53081.7,9.24843], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.44276,0.00157049,-6.09403e-07,1.03422e-10,-6.40607e-15,52384.1,-2.18174], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""cyclo T 8/12""", + longDesc = +u""" +228850-18-8 +C(NO) cyclo radical SIGMA=1 STATWT=2 IA=1.9035 IB=2.5928 IC=4.4963 +Nu=564,960,1477 REF=Burcat G3B3 HF298=451.47+/-1.64 kJ REF=ATcT C 2011 +{HF298=450.+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.30%. +""", +) + +entry( + index = 27, + label = "CON3", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,D} +2 C u1 p0 c0 {1,S} {4,D} +3 N u0 p0 c+1 {1,D} {5,D} +4 O u0 p2 c0 {2,D} +5 N u0 p2 c-1 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.12287,0.0216723,-2.46112e-05,1.53311e-08,-4.05562e-12,40642.4,12.3603], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.48006,0.00437741,-1.65815e-06,2.77125e-10,-1.69887e-14,39237.4,-14.8192], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Radical T 1/13""", + longDesc = +u""" +*C(O)N3 Formil Azide Radical SIGMA=1 STATWT=2 IA=4.6661 IB=20.4976 +IC=25.1637 Nu=2270,1885,1140,918,812,576,453,239,154 REF=Burcat G3B3 +HF298=352.1+/-3.3 kJ REF=Maroshkin & Dorofeeva Comp Theor. Chem 991,(2012),182 +{HF298=360.0+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.42%. +""", +) + +entry( + index = 28, + label = "CS", + molecule = +""" +1 S u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73125,-0.00309804,1.24828e-05,-1.41633e-08,5.33371e-12,32442.1,4.54855], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.7696,0.000730981,-2.42921e-07,2.88071e-11,-5.21956e-17,32249.9,3.42023], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g11/01""", + longDesc = +u""" +2944-05-0 +CS CARBON SULFIDE SIGMA=1 Be=0.820046 WE=1285.08 WEXE=6.44 WEYE=-.00077 +ALPHAA1=.0059115 ALPHA2=-4.7E-06 DE=1.348E-06 BETA1=-3.6E-09 STATWT=1 +T0=27661.0 WE=1135.1 WEXE=7.73 BE=0.7851 ALPHA1=.0072 DE=1.5E-06 STATWT=6 +T0=31339.4 WE= 828.4 WEXE=4.85 WEYE=-.0056 BE=0.6489 ALPHA1=.006 DE=1.6E-06 +STATWT=3 T0=35675. WE=795.6 WEXE=4.91 BE=.6367 ALPHA1=.0062 DE=1.6E-06 +STATWT=6 T0=38681.9 WE=752.8 WEXE=4.95 BE=.6227 ALPHA1=.0062 DE=1.7E-06 +STATWT=3 T0=38895.7 WE=1077.3 WEXE=10.66 BE=.7881 ALPHA1=.0092 DE=1.9D-06 +STATWT=2. T0=39300. WE=665. BE=.57 STATWT=2. + T0=39345. WE=720. BE=.58 STATWT 1. + T0=56504. WE=462.4 WEXE=7.46 WEYE=-.108 WEZE=.0377 STATWT=1. +BE=.58 REF=Gurvich 91 HF298=278.55 kJ H0=275.307+/-3.8 kJ REF=Prinslow +JCP 94,(1991),3563 {HF298=279.9+/-0.85 kJ REF=Denis J Sulfur Chem 29,(2008), +327; HF298=280.3+/-25 kJ REF=JANAF76} Max Lst Sq Error Cp @ 2200 K 0.18% +""", +) + +entry( + index = 29, + label = "HCCN(S)", + molecule = +""" +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,T} +4 N u0 p1 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.62983,0.00431798,4.65185e-06,-9.03602e-09,3.88976e-12,61731.9,2.58604], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.97313,0.00356298,-1.27604e-06,2.05621e-10,-1.22949e-14,61212.1,-5.07923], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T04/09""", + longDesc = +u""" +2612-62-6 +HCCN singlet HC**-CN STATWT=1 SIGMA=1 [IA=0.1513 IB=7.6445 IC=7.6765] +NU=3229,1735,1178.6,[937],383,128,9 REF=Jacox Webbook 2009; [] Burcat G3B3 +HF298=125.849+/-2. kcal REF=Burcat G3B3 {HF298=126.5+/-3. kcal REF=Poutsma et +al JPC A 106,(2002),1073} Max Lst Sq Error Cp @ 6000 K 0.32%. +""", +) + +entry( + index = 30, + label = "HCCN(T)", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 N u0 p1 c0 {2,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.66958,0.0190287,-3.17733e-05,2.83582e-08,-9.84842e-12,55902,10.1148], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.0382,0.00342241,-1.2069e-06,1.92501e-10,-1.14297e-14,55221.8,-5.90236], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T04/09""", + longDesc = +u""" +2612-62-6 +C2HN Triplet HC*=C=N* SIGMA=1 STATWT=3 IA=0.0320 IB=7.6445 IC=7.6765 +Nu=3406,1800,1248,475,452,389 HF298=113.876+/-2. kcal REF=Burcat G3B3 calc +{HF298=115.6+/-5 kcal REF=Poutsma et al JPC A 1006,(2002),1073; HF0=609.241+/- +100. kJ REF=Gurvich 89} Max Lst Sq Error Cp @ 1300 K 0.31% +""", +) + +entry( + index = 31, + label = "NCCHO", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.63363,0.0118742,-5.03743e-06,-8.99835e-10,1.01584e-12,3741.09,8.57238], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.42262,0.00603503,-2.21102e-06,3.61593e-10,-2.18402e-14,2821.71,-6.42841], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T06/04""", + longDesc = +u""" +4471-47-0 +C2HNO CYANOKETENE NC-CHO SIGMA=1 STATWT=1 IA=1.2675 IB=16.7941 IC=18.0617 +NU=3018,2347,1800,1425,1004,932,628,313,222 HF298=10.545 kcal HF0=10.994 kcal +REF=Burcat G2B3 Calc Max Lst Sq Error Cp @ 1300 K 0.48% +""", +) + +entry( + index = 32, + label = "HCCNO2", + molecule = +""" +1 C u0 p0 c0 {2,T} {6,S} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p0 c+1 {2,S} {4,S} {5,D} +4 O u0 p3 c-1 {3,S} +5 O u0 p2 c0 {3,D} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.34403,0.0333183,-3.93939e-05,2.41125e-08,-5.90505e-12,31935.8,18.7891], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.24323,0.00611883,-2.22735e-06,3.63051e-10,-2.18882e-14,30008.2,-20.7148], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""A 1/05""", + longDesc = +u""" +32038-80-5 +C2HNO2 Nitroacetylene HCC-NO2 SIGMA=1 STATWT=1 IA=6.4119 IB=18.5936 +IC=25.0056 Nu=3494,2241,1632,1339,935,764,715,643,611,602,273,206 REF=Burcat +B3LYP calc HF298=66.6 kcal G3B3 calc REF=Politzer Lane Concha JPC A 108, +(2004), 3493-98 Max Lst Sq Error Cp @ 1300 K 0.39%. +""", +) + +entry( + index = 33, + label = "NO2CHCNO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 N u0 p0 c+1 {1,S} {6,S} {7,D} +3 N u0 p0 c+1 {4,S} {8,S} {9,D} +4 C u1 p0 c0 {1,D} {3,S} +5 H u0 p0 c0 {1,S} +6 O u0 p3 c-1 {2,S} +7 O u0 p2 c0 {2,D} +8 O u0 p3 c-1 {3,S} +9 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.09929,0.0391027,-1.69246e-05,-1.51337e-08,1.13217e-11,37009,16.1402], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[16.5743,0.00740298,-2.99656e-06,5.16982e-10,-3.22543e-14,33099.3,-54.5845], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""1 T 3/08""", + longDesc = +u""" +244294-17-5 for 1,1-Dinitroetylene radical) +C2H(NO2)2 1,2-Dinitroethylene-trans radical NO2-HC=C*NO2 SIGMA=1 STATWT=2 +IA=15.5706 IB=64.8436 IC=70.3382 Ir(NO2)=5.8010 ROSYM=2 V(3)=1753 cm-1 +(5.04 kcal) Ir(NO2)=5.8635 ROSYM=2 V(3)=1700 cm-1 Nu=3263,1744,1671,1586, +1375,1334,1237,910,889,817,790,701,656,627,553,465,307,228,117 HF298=78.489 +kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1300 K 0.44% +""", +) + +entry( + index = 34, + label = "C2HN7O2", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,D} {7,S} +2 C u0 p0 c0 {4,S} {5,S} {6,D} +3 N u0 p1 c0 {1,S} {6,S} {9,S} +4 N u0 p0 c+1 {2,S} {10,S} {11,D} +5 N u0 p1 c0 {1,D} {2,S} +6 N u0 p1 c0 {2,D} {3,S} +7 N u0 p1 c0 {1,S} {8,D} +8 N u0 p0 c+1 {7,D} {12,D} +9 H u0 p0 c0 {3,S} +10 O u0 p3 c-1 {4,S} +11 O u0 p2 c0 {4,D} +12 N u0 p2 c-1 {8,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.0541,0.0551942,-3.95348e-05,6.47426e-09,2.96745e-12,58162.4,16.7114], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[19.1642,0.0133214,-5.14134e-06,8.63898e-10,-5.30265e-14,53530.9,-67.2721], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""5-Azido T 5/13""", + longDesc = +u""" +53566-50-0 +C2HN7O2 Cy 5-Azido-2-nitrotriazole SIGMA=1 STATWT=1 IA=18.0999 IB=148.8712 +IC=166.9710 Ir(NO2)=5.96 ROSYM=2 V(3)=480. cm-1 Ir(N3)=4.17776 ROSYM=2 +V(3)=800. cm-1 Nu=3641,2311,1657,1581,1523,1485,1411,1389,1294,1142,1119,1044, +1028,836,791,752,710,643,602,587,541,535,433,367,345,207,179,111 REF=Burcat +B3LYP/6-31G(d) HF298=121.6+/-3 kcal REF=Osmont Catoire et al C&F 151,(2007), +262 Max Lst Sq Error Cp @ 1300 K 0.51% +""", +) + +entry( + index = 35, + label = "NCCH2O", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 O u1 p2 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.96392,0.0164646,-3.33503e-06,-8.15626e-09,4.80225e-12,19549.8,12.2143], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.26373,0.00791027,-2.87373e-06,4.67365e-10,-2.81207e-14,18183.6,-10.8309], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""RADICAL T06/04""", + longDesc = +u""" +350610-21-8 +C2H2NO Cyanoethoxy Radical NCCH2O* SIGMA=1 STATWT=2 IA=2.0417 IB=17.2593 +IB=18.7911 NU=2976,2957,2371,1404,1348,1171,1078,902,599,589,335,225 +HF298=41.974 kcal HF0=43.312 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp +@ 6000 K 0.48%. +""", +) + +entry( + index = 36, + label = "NCCH2OO", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 O u0 p2 c0 {3,S} {5,S} +5 O u1 p2 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.25159,0.0146469,9.70672e-06,-2.46314e-08,1.13321e-11,19445.8,8.75951], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.10482,0.0089597,-3.25671e-06,5.29969e-10,-3.19049e-14,17739.8,-18.1426], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""HF298 T06/04""", + longDesc = +u""" +119437-64-8 +C2H2NO2 Cyanoethylperoxy Radical NC-CH2-O-O* SIGMA=1 STATWT=2 IA=2.4622 +IB=32.7369 IB=34.6635 NU=3147,3091,2384.1493,1379,1230,1192,996,984,946,521, +441,364,183,59.96 HF298=42.54 kcal HF0=44.24 kcal REF=Burcat G3B3 calc +Max Lst Sq Error Cp @ 6000 K 0.46%. +""", +) + +entry( + index = 37, + label = "C2H2(NO2)2", + molecule = +""" +1 N u0 p0 c+1 {2,S} {3,D} {4,S} +2 O u0 p3 c-1 {1,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 N u0 p0 c+1 {5,S} {7,S} {8,D} +7 O u0 p3 c-1 {6,S} +8 O u0 p2 c0 {6,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.46008,0.0238753,3.45147e-05,-7.10367e-08,3.2087e-11,2354.83,9.91351], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[16.5193,0.0109828,-4.28161e-06,7.24665e-10,-4.47052e-14,-1840.03,-56.9856], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""DI-N A 5/05""", + longDesc = +u""" +88055-17-8 +C2H2(NO2)2 Di-Nitroethylene-trans(E) SYMNO = 2 STATWT = 1 IA = 13.5875 +IB = 80.5878 IC = 94.1753 (Ir(NO2)= 5.96 ROSYM = 2 V(3) = 5.04 kcal)x2 +NU=3398,3290,1732,1652,1644,1399,1398(2),1277,1217,1004,972.5(2),900,789,767, +702,643,580,421,295,169,155 HF298=9.788 kcal REF = BURCAT G3B3 calc +{HF298 = 14.2 kcal REF=NIST 94.} Max Lst Sq Error Cp @ 6000 K 0.49%. +""", +) + +entry( + index = 38, + label = "cCH2NCH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.37128,-0.00290988,5.17607e-05,-6.76267e-08,2.72556e-11,31730.7,9.47467], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.26997,0.0094393,-3.36707e-06,5.41051e-10,-3.22865e-14,30449,-4.32695], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Haziridin T12/14""", + longDesc = +u""" +157-16-4 +C2H3N 2-H azeridine cy(-CH2-CH=N-) SIGMA=1 STATWT=1 IA=2.3518 IB=3.7663 +Nu=3227,3197,3113,1765,1538,1293,1132,1045,1010,992,791,722 HF298=65.465+/-2. +kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.84%. +""", +) + +entry( + index = 39, + label = "NCCH2OH", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 O u0 p2 c0 {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.90219,0.0163747,5.68148e-06,-2.10178e-08,1.02634e-11,-7585.31,12.2671], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.59341,0.00944576,-3.33631e-06,5.32676e-10,-3.16483e-14,-9134.77,-13.3107], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T06/04""", + longDesc = +u""" +107-16-4 +C2H3NO CYANOMETHANOL NC-CH2-OH STATWT=1 SIGMA=1 IA=2.3575 IB=17.4351 +IC=19.2646 Ir(OH)=0.14242 ROSYM=2 V(3)=1399. cm-1 NU=3751,3031,3004,2383, +1530,1477,1266,1264,1089,1044,900,578,373,233 HF298=-10.881 kcal HF0=-9.765 +kcal REF=Burcat G3B3 calc. Max Lst sq Error Cp @ 6000 K 0.44%. +""", +) + +entry( + index = 40, + label = "NCCH2OOH", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 O u0 p2 c0 {3,S} {5,S} +5 O u0 p2 c0 {4,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.71323,0.0182104,1.77782e-06,-1.68345e-08,8.6421e-12,1343.99,6.62658], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.50764,0.0100846,-3.63252e-06,5.84207e-10,-3.48052e-14,-203.334,-19.298], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""A08/04""", + longDesc = +u""" +180330-47-6 +C2H3NO2 CYANOMETHYLPEROXIDE NC-CH2-O-OH SIGMA=1 STATWT=1 IA=2.5577 +IB=34.3766 IC=36.1945 Ir(OH)=0.1531 ROSYM=1 V(3)=447.7 cm-1 Ir(OOH)=4.3879 +ROSYM=3 V(3)=1165. cm-1 NU=3702,3082,3041,2382,1526,1416,1387,1237,1073,1048, +972,945,529,403,377,202 HF298=7.045 kcal HF0=9.421 kcal REF=Burcat G3B3 calc +Max Lst Sq Error Cp @ 6000 K 0.43% +""", +) + +entry( + index = 41, + label = "CH3C(O)ONO2", + molecule = +""" +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 N u0 p0 c+1 {4,S} {6,S} {7,D} +6 O u0 p3 c-1 {5,S} +7 O u0 p2 c0 {5,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.58678,0.0257381,7.22442e-06,-2.89638e-08,1.36357e-11,-39045.5,8.42921], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[13.0727,0.0134926,-5.15307e-06,8.61746e-10,-5.275e-14,-42001.5,-38.2748], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T10/05""", + longDesc = +u""" +591-09-3 +C2H3NO4 Acetyl-Nitrate CH3C(O)-O-NO2 SIGMA=1 STATWT=1 IA=14.2331 IB=46.1172 +IC=47.0587 Ir(CH3)=0.5224 ROSYM=3 V(3)=316. cm-1 (as in acetone) Ir(NO2)= +4.91976 ROSYM=2 V(3)=3183 cm-1 (as in ethyl-nitrate) Nu=3187,3144,3077,1872, +1841,1501,1498,1422,1386,1201,1075,1010,918,807,733,630,611,528,524.5,322,177, +110.6 HF298=-72.575 kcal HF0=-287.915 kJ REF=Burcat G3B3 {HF298=-79.39 kcal +REF=Thergas, Benson; -90.66 kcal Yoneda} Max Lst Sq Error Cp @ 1300 K 0.59% +""", +) + +entry( + index = 42, + label = "CH3C(O)OONO2", + molecule = +""" +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {6,S} +6 N u0 p0 c+1 {5,S} {7,S} {8,D} +7 O u0 p3 c-1 {6,S} +8 O u0 p2 c0 {6,D} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.2449,0.0367553,-8.51527e-06,-1.82736e-08,1.08142e-11,-33419.3,10.352], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[15.5408,0.0140049,-5.36495e-06,8.99942e-10,-5.52251e-14,-37009.7,-50.1762], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T10/05""", + longDesc = +u""" +2278-22-0 +C2H3NO5 Peroxy-Acetyl Nitrate CH3C(O)-OO-NO2 SIGMA=1 STATWT=1 IA=16.7510 +IB=64.9955 IC=65.3601 Ir(CH3)=0.5260 ROSYM=3 V(3)=316. cm-1 (as in acetone) +Ir(NO2)=5.82726 ROSYM=2 V(3)=3183. cm-1 (as in ethyl-nitrate) Nu=3187.5,3145, +3077,1908,1841,1500,1498,1421,1370,1191,1074,1006,979,838,807,726,720,612,578, +494,371,331,314,96.96,94.75 HF298=-60.861 kcal HF0=-237.02 kJ REF=Burcat +G3B3 calc {HF298=-60.3 kcal REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.57%. +""", +) + +entry( + index = 43, + label = "C2H3NS", + molecule = +""" +1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,T} +4 N u0 p1 c0 {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.39195,0.0271158,-2.12406e-05,5.35375e-09,1.08149e-12,13949,15.6366], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.61153,0.00874624,-3.12894e-06,5.03621e-10,-3.00832e-14,12311.8,-16.1185], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""HS-CH2-CN T 3/16""", + longDesc = +u""" +54524-31-1 +C2H3NS MercaptoAcetonitrile HS-CH2-CN SIGMA=1 STATWT=1 IA=3.6302 +IB=27.6468 IC=30.3265 Ir(SH)=0.55764 ROSYM=1 V(3)=13001. cm-1 Nu=3135.5, +3085,2687.5,2368,1466,1287,1221,1019,947,796,696,491,379,217,[176 intern. rotat] +HF298=31.181+/-2. kcal REF=Burcat G3B3 {HF298=2.36 kcal? REF=RMG Greene 2013} Max Lst Sq Error Cp @ 6000 K 0.43%. +""", +) + +entry( + index = 44, + label = "C(O)CH2NH2", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.09588,0.0226389,-9.28632e-06,-4.68682e-09,4.03903e-12,1684.09,12.6338], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.0103,0.0110812,-3.86479e-06,6.09941e-10,-3.59556e-14,232.166,-13.2137], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 1/13""", + longDesc = +u""" +C2H4ON *C(O)CH2NH2 Radical SIGMA=1 STATWT=2 IA=1.9786 IB=19.7527 +IC=20.9831 Ir(NH2)=0.3219 ROSYM=2 V(3)=1106 cm-1 Ir(-CO)=1.9145 ROSYM=1 +V(3)=900. cm-1 Nu=3568,3480,3068,2938,1939,1691.5,1494,1391.5,1295,1161,1103, +902,837.5,794,512,335 REF=Burcat G3B3 HF298=29.3+/-3.3 kJ REF=Marochkin & +Dorofeeva Comp Theor Chem 991,(2012),182 Max Lst Sq Error Cp @ 6000 K 0.43%. +""", +) + +entry( + index = 45, + label = "C2H4(NO2)2", + molecule = +""" +1 N u0 p0 c+1 {2,S} {3,D} {4,S} +2 O u0 p3 c-1 {1,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 N u0 p0 c+1 {5,S} {7,S} {8,D} +7 O u0 p3 c-1 {6,S} +8 O u0 p2 c0 {6,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.16496,0.0205653,4.77904e-05,-8.16586e-08,3.49355e-11,-14057.5,16.9052], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[14.353,0.0168115,-6.35596e-06,1.05307e-09,-6.40116e-14,-17997.9,-41.4649], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 4/12""", + longDesc = +u""" +7570-26-5 +1,2-C2H4(NO2)2 1,2-DinitroEthane SIGMA=1 STATWT=1 IA=14.2459 IB=83.5171 +IC=96.7229 [Ir(NO2)=5.97 ROSYM=2 V(3)=28. cm-1]x2 Ir(CH2NO2)=3.222 ROSYM=1 +V3=1763 cm-1 Nu=3193,3176,3134,3128,1679,1674,1497(2),1444,1427,1386,1312,1312, +1300,1226.5,1107(2),942,921,812,745,668,598,578,565,400,266,158 REF=Burcat G3B3 +HF298=-23.1+/-0.3 kcal exper REF=Miroshnichenko et al Russ Chem. Bul +{HF298=-26.14+/-8. kcal REF=Burcat G3B3} HF298(liq)=-42.6+/-0.1 kcal +REF=Miroshnichenko et al ibid. Max Lst Sq Error Cp @ 6000 K 0.57%. +""", +) + +entry( + index = 46, + label = "C2H4S4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 S u0 p2 c0 {1,S} {7,S} +3 S u0 p2 c0 {1,S} {8,S} +4 C u0 p0 c0 {1,D} {5,S} {6,S} +5 S u0 p2 c0 {4,S} {9,S} +6 S u0 p2 c0 {4,S} {10,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.656699,0.0902111,-0.000160456,1.36722e-07,-4.42764e-11,16131,24.2713], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[17.6799,0.00746105,-2.69248e-06,4.3587e-10,-2.61405e-14,13116.7,-55.0859], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""(HS)2C=C( T 5/14""", + longDesc = +u""" +95241-02-4 +C2H4S4 Ethylenetetrathiol 2(HS)C=C(SH)2 SIGMA=4 STATWT=1 IA=50.7592 +IB=61.5320 IC=111.3179 [Ir(SH)=0.55764 ROSYM=1 V(3)=1100. cm-1]x4 +Nu=2664.5(2),2659,1581.5,1033,1000,975,927,905.5,848,685,523,421.5,362,326,301, +277,240,228 HF298=38.091+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ +6000 K 0.27%. +""", +) + +entry( + index = 47, + label = "Glycine", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,D} +3 N u0 p1 c0 {1,S} {8,S} {9,S} +4 O u0 p2 c0 {2,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.15851,0.029522,2.14979e-06,-2.87489e-08,1.52878e-11,-49036.3,22.2831], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.4281,0.0141735,-4.97242e-06,7.86326e-10,-4.63337e-14,-51574.5,-21.9428], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""NH2-CH2 T06/10""", + longDesc = +u""" +56-70-6 +C2H5NO2 Glycine NH2-CH2-C(O)OH SIGMA=1 STATWT=1 IA=8.1465 IB=21.2300 +IC=28.4581 Ir(NH2)=0.3042 ROSYM=2 V(3)=1224. cm-1 est Ir(-C(O)OH)=3.1684 +ROSYM=1 V(3)=1224. Cm-1 Nu=3685,3579,3489,3083,2942,1853,1677,1526,1471,1355, +1281,1233,1167,1119.5,1038,871,847,689,630,524,461,284 HF298=-93.62+/-2 kcal +REF=Burcat G3B3 calc {HF298=-390.5+/-4.6 kJ REF=Thermochim Acta 20,(1977),371; +HF298=-94.2 kcal REF=Karton Martin et al Theor Chem Acc 133,(2014),1483} Max +Lst Sq Error Cp @ 6000 K 0.43% +""", +) + +entry( + index = 48, + label = "CH3OC(O)NH2", + molecule = +""" +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,D} +3 N u0 p1 c0 {2,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.9831,0.0343814,-1.6458e-05,-5.14921e-09,5.50415e-12,-51518.4,16.1848], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.1703,0.0143671,-5.02606e-06,7.97251e-10,-4.71522e-14,-53885.4,-26.6662], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""H T07/12""", + longDesc = +u""" +598-55-0 +C2H5NO2 Methyl Carbamate CH3-O-C(O)-NH2 SIGMA=1 STATWT=1 IA=7.9098 +IB=19.1979 IC=26.5461 Ir(CH3)=0.5166 ROSYM=3 V(3)=1224. cm-1 Ir(NH2)=0.312 +ROSYM=2 V(3)=1106. cm-1 REF=Burcat G3B3 HF298=412+/-3 kJ REF=Marochkin and +Dorofeeva Ind Eng Chem Res 51,(2012),5372 G4 {HF298=-425.3 kJ Bernard Boukari +Thermochim Acta 16,(1976),267; HF298=-439.8 kJ REF=Zeng et al Ind Eng Chem Res +49,(2010),5543} HF298(cr)=-485.6 kJ REF=Marochkin & Dorofeeva Ind Eng Chem Res +51,(2012),5372 G4 Max Lst Sq Error Cp @ 6000 K 0.44%. +""", +) + +entry( + index = 49, + label = "C2H5N3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p0 c+1 {3,D} {10,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 N u0 p2 c-1 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.12866,0.0166009,3.04097e-05,-4.97574e-08,2.05156e-11,30246.5,12.7193], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.45448,0.0182737,-6.90154e-06,1.13973e-09,-6.90183e-14,27914,-18.9069], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""EthylAzyd A12/04""", + longDesc = +u""" +871-31-8 +C2H5N3 Ethyl Azide SIGMA=1 STATWT=1 IA=6.1562 IB=25.6515 IC=29.3530 +Ir(CH3)=0.52082 ROSYM=3 V(3)=5533 cm-1 Ir(N3)=4.17776 ROSYM=2 V(3)=3186 cm-1 +Nu=3143,3132,3117,3055,3043,2257,1537,1522,1520,1438,1400,1345,1301,1172,1105, +1005,856,808,663,576,400,282 HF298=63.784 kJ HF0=68.689 kJ REF=Burcat G3B3 +calc {HF298=64.5 kcal REF=G2 calc Rogers & McLafferty JCP 103(18),(1995),8302} +Max Lst Sq Error Cp @ 6000 K 0.69% +""", +) + +entry( + index = 50, + label = "C2H5N3O5", + molecule = +""" +1 N u0 p1 c0 {2,S} {5,S} {11,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,D} +3 O u0 p3 c-1 {2,S} +4 O u0 p2 c0 {2,D} +5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 O u0 p2 c0 {6,S} {8,S} +8 N u0 p0 c+1 {7,S} {9,S} {10,D} +9 O u0 p3 c-1 {8,S} +10 O u0 p2 c0 {8,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.89114,0.0209076,6.6984e-05,-1.06508e-07,4.4724e-11,-12415.1,4.46589], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[17.9524,0.0219529,-8.17143e-06,1.34695e-09,-8.17156e-14,-16949.7,-60.1602], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""NENA T 4/14""", + longDesc = +u""" +41719-24-8 +C2H5N3O5 NENA Nitrato Ethyl NitrAmide HN(NO2)CH2CH2ONO2 SIGMA=1 STATWT=1 +IA=18.5 IB=171.1916 IC=177.1192 [Ir(NO2)=5.96 ROSYM=2 V(3)=280. cm-1]x2 +Nu=3600,3169,3137,3099,3084,1765,1706,1544,1503,1458,1437.5,1393,1632,1345,1325, +1258,1174,1128,1090,1033,965,876,831,777,761,734,709,649,582,531,379.5,325,282, +180,158.6,113,77.6 REF=Burcat B3LYP/6-31G(d) HF298=-75.07+/-3. kJ REF=Turker +& Atalar J.Hazardous Materials 162,(2009),193 cis {HF298=-13.2 kcal REF=Therm 94 +very rough approx.} HF298=-64.09+/-3 kJ trans REF=Turker & Atalar IBID Max +Lst Sq Error Cp @ 6000 K 0.55%. +""", +) + +entry( + index = 51, + label = "CH2NHCH3", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 N u0 p1 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.14378,0.0140062,2.3506e-05,-4.17415e-08,1.82376e-11,17138.5,10.8365], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.97607,0.0144633,-5.03599e-06,7.95671e-10,-4.69087e-14,15614.3,-11.43], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""A09/04""", + longDesc = +u""" +31277-24-4 +C2H6N Methyl-Methylen-Amine Radical *CH2-NH-CH3 SIGMA=1 STATWT=2 Ia=1.9758 +Ib=8.6300 Ic=9.0053 Ir(CH3)=0.46839 ROSYM=3 V(3)=1253. cm-1 Ir(CH2)=0.30207 +ROSYM=2 V(3)=1253. cm-1 Nu=3550,3249,3143,3128,3084,2993,1556,1525,1513,1493, +1467,1304,1261,1149,1053,973,722,675,392 HF298=156.58 kJ HF0=174.070 kJ +REF=Janoschek & Rossi Int. J. Chem Kin. 36,(2004), Max Lst Sq Error Cp @ +6000 K 0.48% +""", +) + +entry( + index = 52, + label = "(CH3)2N-NH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 N u1 p1 c0 {3,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.09065,0.0173629,3.01166e-05,-4.98285e-08,2.07771e-11,23108,11.7273], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.94122,0.0196087,-7.1165e-06,1.15466e-09,-6.9305e-14,20969.1,-17.1913], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""A10/04""", + longDesc = +u""" +40613-93-2 +(CH3)2N-NH* UNSYMETRICAL DIMETHYL HYDRAZINE RADICAL SIGMA=2 STATWT=2 +Ia=8.5287 Ib=9.4466 Ic=16.6828 (Ir(CH3)=0.50137 V(3)=1049 cm-1 ROSYM=3)x2 +Ir(NH)=0.162277 ROSYM=2 V(3)=3778 cm-1 Nu=3371,3170,3130,3099,3089,3004,2991, +1545,1530,1517,1504,1490,1478,1456,1376,1211,1173,1136,1114,1058,840,548,492,416 +HF298=207.685 kJ HF0=232.276 kJ REF=G3B3 calc. {HF298=40.2+/-2. kcal +REF=Bozzelli & Ritter} Max Lst Sq Error Cp @ 6000 K 0.64%. +""", +) + +entry( + index = 53, + label = "CH2(CH3)NNH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 N u0 p1 c0 {2,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.29772,0.0330028,-1.1078e-05,-1.02853e-08,7.39126e-12,29071.6,16.4347], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.24073,0.0171697,-5.96838e-06,9.41907e-10,-5.54852e-14,27024.5,-20.1283], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 2/07""", + longDesc = +u""" +760115-05-7 ?? +C2H7N2 UNSYMETRICAL METHYL METHENYL HYDRAZINE RADICAL *CH2(CH3)N-NH2 STATWT=2 +SIGMA=1 IA=8.5947 IB=9.3234 IC=16.6130 Ir(CH#)=0.5021 ROSYM=3 V(3)=1200. +cm-1 Ir(NH2)=0.3073 ROSYM=1 V(3)=1105. cm-1 Ir(CH2)=0.3102 ROSYM=1 +V(3)=1049. cm-1 Nu=3505,3375,3251,3159,3145,3104,3000,1704,1537,1511,1504, +1465,1367,1341,1320,1153,1126,1063,970,842,705,468,434,361 HF298=61.82 kcal +REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.46%. +""", +) + +entry( + index = 54, + label = "CH3NHNHCH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 N u0 p1 c0 {1,S} {3,S} {8,S} +3 N u0 p1 c0 {2,S} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.41669,0.00250625,7.35471e-05,-9.60749e-08,3.79945e-11,10565.4,3.29279], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.19444,0.0219114,-7.91706e-06,1.27708e-09,-7.62826e-14,8515.92,-17.5013], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Sy T 2/07""", + longDesc = +u""" +540-73-8 +CH3NH-NHCH3 SYMETRICAL DIMETHYL HYDRAZINE SIGMA=1 IA=2.9954 IB=20.2056 +IC=21.6926 [Ir(CH3)=0.50567 ROSYM=3 V(3)=1049 cm-1]x2 Ir(NH2)=3.0882 ROSYM=1 +V(3)=3778 cm-1 Nu=3442,3421,3123.8(2),3075(2),3003.5(2),1564,1345.5(2),1512, +1508,1470.7(2),1447,1325,1200,1168,1122,1117,1055,981,924,830,478,295 +HF298=25.376.kcal REF=Burcat G3B3 calc {HF298=22.584+/-1.8 kcal REF=C. Melius +BAC/MP4 Calculations, Private Communication} Max Lst Sq Error Cp @ 1300 K 0.61% +""", +) + +entry( + index = 55, + label = "CCN", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p2 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.40723,0.00944214,-1.30137e-05,1.06894e-08,-3.6857e-12,80332.9,6.78654], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.51786,0.001955,-7.53385e-07,1.27744e-10,-7.82861e-15,79783.9,-3.83516], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Radical ATcT/A""", + longDesc = +u""" +4120-02-9 +CCN RADICAL SIGMA=1 STATWT=2 B0=0.398 NU=1923,324(2),1051 +T0=40.34 SIGMA=1 STATWT=2 B0=0.398 Nu=1923,324(2),1051 +T0=21259.20 SIGMA=1 STATWT=4 B0=0.414 Nu=1771,451(2),1242 +T0=22413.25 SIGMA=1 STATWT=2 B0=0.405 Nu=1771,445(2),1242 +T0=26661.73 SIGMA=1 STATWT=2 B0=0.413 Nu=1859,470(2),1257 REF=Jacox 98 +HF298=679.07+/-6.23 kJ REF=ATcT A {HF298=678.32+/-4.3 kJ REF=ATcT C 2011; +HF298=604.85+/-20 kJ REF=Gurvich 91; HF298=584.51 REF=JANAF 66} Max Lst Sq +Error Cp @ 1300 K 0.34%. +""", +) + +entry( + index = 56, + label = "C2N2", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 N u0 p1 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.79226,0.0128464,-1.49556e-05,1.06206e-08,-3.23981e-12,48088,10.065], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.46649,0.00378556,-1.40601e-06,2.31962e-10,-1.40934e-14,47379.7,-3.4654], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Isocyanogen T 2/12""", + longDesc = +u""" +83951-85-3 +C2N2 Isocyanogen linear? *C=N-CN SIGMA=1 STATWT=1 IB=16.3131 Nu=2404,2139, +965,884,470,223,1? REF=Burcat G3B3 + Jacox Webbook HF298=413.04+/-1.54 kJ +REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.39%. +""", +) + +entry( + index = 57, + label = "C2(NO2)6", + molecule = +""" +1 N u0 p0 c+1 {2,S} {3,D} {4,S} +2 O u0 p3 c-1 {1,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {11,S} +5 N u0 p0 c+1 {4,S} {6,S} {7,D} +6 O u0 p3 c-1 {5,S} +7 O u0 p2 c0 {5,D} +8 N u0 p0 c+1 {4,S} {9,S} {10,D} +9 O u0 p3 c-1 {8,S} +10 O u0 p2 c0 {8,D} +11 C u0 p0 c0 {4,S} {12,S} {15,S} {18,S} +12 N u0 p0 c+1 {11,S} {13,S} {14,D} +13 O u0 p3 c-1 {12,S} +14 O u0 p2 c0 {12,D} +15 N u0 p0 c+1 {11,S} {16,S} {17,D} +16 O u0 p3 c-1 {15,S} +17 O u0 p2 c0 {15,D} +18 N u0 p0 c+1 {11,S} {19,S} {20,D} +19 O u0 p3 c-1 {18,S} +20 O u0 p2 c0 {18,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[8.62432,0.121633,-0.000140858,8.72738e-08,-2.39798e-11,10215.1,-4.71547], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[44.591,0.0134251,-6.44998e-06,1.20668e-09,-7.88597e-14,286.586,-189.446], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""HexaNit T 4/12""", + longDesc = +u""" +918-37-6 +C2N6O12 HEXANITROETHANE C2(NO2)6 SIGMA=6 IAIBIC=6364500.E-117 [IR(NO2)=5.96]x6 +IR(C(NO2)3)=68.4 V(2)-NO2=28 cm-1 V(3)-C(NO2)3=1000 cm-1 NU=1627,1353, +1143,858,375,335,113,1630(2),1268(2),1003(2),665(2),391(4),238(2),103(2),1621, +1333,888,582,376,240,1639(2),1285(2),820(2),633(2),383(2),347(2),155(2),92(2), +642,774 REF= Olga Dorofeeva Unpublished Results 1999 HF298=142.256+/-0.84 kJ +REF= Miroshnichenko et al Russ Chem Bull Int Ed 59,(2010),890 {HF298=179. ++/-5.9 kJ REF= Pepekin Miroshnichenko, Lebedev, Aspin Rus J. Phys. Chem. Eng. +Trans. 42,(1968),1583-1584; HF298=179.0 kJ REF=Keshavarz et al Indian J Eng +Mater Sci 13,(2006),542} HF298(liq)=80.333+/-0.42 kJ REF=Miroshnichenko et +al ibid. Max Lst Sq Error Cp @ 1300 K 0.64% +""", +) + +entry( + index = 58, + label = "C2S2", + molecule = +""" +1 S u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 S u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.93494,0.0252356,-4.4537e-05,4.04728e-08,-1.41865e-11,43625,10.3727], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.5584,0.00357347,-1.4444e-06,2.47666e-10,-1.53534e-14,42690.5,-11.5836], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g 6/01""", + longDesc = +u""" +83917-77-5 +C2S2 Dicarbon Disulfide S=C=C=S From original TRC(6/01) data to 2000 extrapo- +lated using Wilhoit's polynomials to 6000. HF298=376.66 kJ HF0=373.8 kJ +Max Lst Sq Error Cp @ 5500 K 0.40% +""", +) + +entry( + index = 59, + label = "CHCHCN", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,D} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,T} +5 N u0 p1 c0 {4,T} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.15325,0.0206639,-1.33975e-05,7.77215e-10,2.02897e-12,51818.4,14.8729], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.9967,0.00750618,-2.683e-06,4.31684e-10,-2.57821e-14,50479.6,-10.1552], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""CH=CHCN A12/04""", + longDesc = +u""" +203455-97-4 +C3H2N CYANO-ETHYLENE RADICAL HC*=CH-CN SIGMA=1 STATWT=2 IA=1.2735 IB=16.6759 +IC=17.9494 Ir=0.0028296 V(3)=0. ROSYM=1 Nu=3280,3087,2352,1661,1274,1018,835, +801,701,557,374 HF298=442.855 kJ HF0=445.486 kJ REF=Burcat G3B3 calc +{HF298=97. kcal REF= MACKIE & COLKET 22nd COMBUST SYMP. 1990} Max Lst Sq Error +Cp @ 6000 0.43% +""", +) + +entry( + index = 60, + label = "cCH2NCH2CH2", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 N u0 p1 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.53058,0.0144707,2.46486e-05,-4.75223e-08,2.14727e-11,54195.5,17.7555], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.52011,0.0101772,-3.65071e-06,5.89007e-10,-3.52527e-14,52059.7,-15.8356], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""azete T12/14""", + longDesc = +u""" +287-24-1 +C3H3N Cy azete Cy(-CH=CH-CH=N-) SIGMA=1 STATWT=1 IA=4.5445 IB=6.2531 +IC=10.7977 Nu=3262,3226,3161,1661,1647,1283,1191,1111,961,881,874,854,690,634, +491 HF298=110.1495 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.76% +""", +) + +entry( + index = 61, + label = "CH3CHCN", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 N u0 p1 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.90886,0.021025,-3.11711e-06,-1.06743e-08,5.98989e-12,25029.2,12.2021], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.65918,0.0121423,-4.32089e-06,6.93007e-10,-4.12937e-14,23485.9,-13.4087], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""CH3CH*-CN A01/05""", + longDesc = +u""" +3264-99-1 +C3H4N 2-PROPIONITRILE RADICAL CH3-CH*CN STATWT=2 SIGMA=1 IA=2.1315 IB=18.4528 +IC=20.0640 Ir(CH3)=0.5065 ROSYM=3 [V(3)=1087 cm-1 REF=East & Radom JCP 106, +(1997),6655] Nu=3199,3149,3071,3028,2152,1519,1500,1432,1401,1153,1112,1011, +868,591,575,426,223 HF298=222.71 kJ HF0=232.213 kJ REF=Burcat G3B3 calc. +Max Lst Sq Error Cp @ 6000 K 0.49% +""", +) + +entry( + index = 62, + label = "Nitroglycerin", + molecule = +""" +1 C u0 p0 c0 {2,S} {12,S} {16,S} {17,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {18,S} +3 C u0 p0 c0 {2,S} {4,S} {19,S} {20,S} +4 O u0 p2 c0 {3,S} {5,S} +5 N u0 p0 c+1 {4,S} {6,D} {7,S} +6 O u0 p2 c0 {5,D} +7 O u0 p3 c-1 {5,S} +8 O u0 p2 c0 {2,S} {9,S} +9 N u0 p0 c+1 {8,S} {10,D} {11,S} +10 O u0 p2 c0 {9,D} +11 O u0 p3 c-1 {9,S} +12 O u0 p2 c0 {1,S} {13,S} +13 N u0 p0 c+1 {12,S} {14,D} {15,S} +14 O u0 p2 c0 {13,D} +15 O u0 p3 c-1 {13,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.70798,0.0952018,-7.18229e-05,1.66305e-08,3.01836e-12,-38897.5,7.78536], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[32.4464,0.024415,-9.67605e-06,1.65298e-09,-1.02555e-13,-46589.6,-131.431], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T05/98""", + longDesc = +u""" +55-63-0 +C3H5N3O9 NG Nitroglycerine STATWT = 1 SYMNO = 2 IA = 113.023087 +IB = 216.411718 IC = 260.003555 (Ir(NO2)= 5.96 ROSYM = 2 V(3) = 9.1 kcal)x3 +NU = 3024,3014,2953,2941,2831,2142,3132,1537,1522,1363,1359,1329,1318,1303,1231, +1209,1160,1151,1145,1118,1093,1085,971,928,915,798,701,676,654,639,627,622,582, +478,470,463,409,379,348,317,312,276, 264,232,188,173,97.7,62,60,54.1,44.4 +REF = BURCAT, JPCRD 29 (1999)63-130 HF298 =-66.7 kcal REF=Miroshnichenko et al +Bul Acad. Sci. USSR, Chem Sci. (1988),1778. HF298(liq)=-88.4+/-0.5 kcal +REF=Byrd & Rice JPC A 110,(2006),1005 Max Lst Sq Error Cp @ 1300 K 0.59% +""", +) + +entry( + index = 63, + label = "NO2CH2CH2CH2NO2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 N u0 p0 c+1 {2,S} {12,D} {13,S} +5 N u0 p0 c+1 {3,S} {14,D} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 O u0 p3 c-1 {4,S} +14 O u0 p2 c0 {5,D} +15 O u0 p3 c-1 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.81228,0.0124295,8.69062e-05,-1.24692e-07,5.07948e-11,-20087.3,4.15693], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[15.9716,0.0237237,-8.80614e-06,1.44898e-09,-8.7797e-14,-24348.4,-51.8778], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T10/15""", + longDesc = +u""" +6125-21-9 +C3H6N2O4 1,3-DiNitroPropane O2N-(CH2)3-NO2 SIGMA=2 STATWT=1 IA=18.7057 +IB=119.5001 IC=125.4863 [Ir(NO2)=5.97 ROSYM=2 V(3)=270. cm-1]x2 Nu=3164, +3150,3139,3096(2),3087,1675.3(2),1490,1486,1481,1437,1431,1400,1369,1327,1316, +1262,1221,1118,1112,1016,941,893,888,801,709,632,592,583,553,478.5,321,255,201, +127,58.68,[32.49,21.93 int.rot] REF=Burcat B3LYP/6-31G(d) HF298=-33.7 kcal +REF=NIST 94 {HF298=-19.0 kcal HF298(liq)=-207.+/-0.8 kJ REF=Lebedeva Rayadenko +Russ JPC 42,(1968)1125 Engl. Max Lst Sq Error Cp @ 6000 K 0.59% +""", +) + +entry( + index = 64, + label = "C3H6(NO2)2", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 N u0 p0 c+1 {1,S} {12,D} {13,S} +5 N u0 p0 c+1 {1,S} {14,D} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 O u0 p3 c-1 {4,S} +14 O u0 p2 c0 {5,D} +15 O u0 p3 c-1 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.93907,0.0315608,2.94413e-05,-6.16964e-08,2.69346e-11,-15904.8,4.58388], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[16.7932,0.0224013,-8.29508e-06,1.36246e-09,-8.24468e-14,-19961.7,-56.6313], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""1,1 d T10/15""", + longDesc = +u""" +601-76-3 +C3H6N2O4 1,1-Dinitropropane C2H5CH(NO2)2 SIGMA=1 STATWT=1 IA=39.8209 +IB=54.3284 IC=78.4356 Ir(CH3)=0.51666 ROSYM=3 V(3)=1200. cm-1 [Ir(NO2)=5.96 +ROSYM=2 V(3)=580. cm-1]x2 Nu=3165,3145,3140,3123,3092,3063,1696,1683,1534, +1529,1506,1452,1443,1393,1387,1340,1307,1282.5,1174,1123,1054,972.5,918,901,837, +807,713,682,574,474,436,357,296,210,197,181,[90.2,62.5,24.83 int. rot.] +REF=Burcat B3LYP/6-31G(d) HF298=-25.0 kcal REF=NIST 94 {HF298=-19.0 kcal +REF=Indian J. Eng. Material Sci 13(6),2006,542} HF298(liq)=-163+/-1 kJ +REF=Lebedeva Rayadenko Russ JPC 42,(1968)1125 Engl. Max Lst Sq Error Cp @ +1300 K 0.57% +""", +) + +entry( + index = 65, + label = "C(CH3)2(NO2)2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 N u0 p0 c+1 {1,S} {12,D} {13,S} +5 N u0 p0 c+1 {1,S} {14,D} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 O u0 p3 c-1 {4,S} +14 O u0 p2 c0 {5,D} +15 O u0 p3 c-1 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.49699,0.0362992,1.95282e-05,-5.47952e-08,2.54532e-11,-12889.7,5.69352], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[17.2887,0.021368,-7.88959e-06,1.29329e-09,-7.81515e-14,-16992.4,-59.4341], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 9/14""", + longDesc = +u""" +595-49-3 +C3H6N2O4 DiMethyl-DiNitro-Methan (CH3)2C(NO2)2 SIGMA=2 STATWT=1 IA=36.6249 +IB=55.3949 IC=59.0722 [Ir(CH3)=0.51926 ROSYM=3 V(3)=273. cm-1]x2 +[Ir(NO2)=5.97 ROSYM=2 V(3)=1200. cm-1]x2 Nu=3187(2),3164,3159,3086,3082,1690, +1678,1530,1519,1503(2),1465,1430,1415,1389,1276,1222,1198,1037,972,959,860,855, +756,729,659,555,476,429,350,339,297,268 REF=Burcat B3LYP/6-31G(d) HF298=-19.0 ++/-5.1 kcal REF=Keshavarz et al Indian J. Eng. Mater. Sci 13,(2006),542 Max +Lst Sq Error Cp @ 6000 K 0.53%. +""", +) + +entry( + index = 66, + label = "CH3CH2CH2S", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 S u1 p2 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.99141,0.00715731,5.95887e-05,-8.37611e-08,3.41008e-11,6910.79,6.4203], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.44634,0.0181967,-6.5609e-06,1.05822e-09,-6.32705e-14,4614.01,-22.0499], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T12/08""", + longDesc = +u""" +4985-58-4 +C3H7S Propylthiol Radical C2H5CH2S* SIGMA=1 STATWT=2 IA=3.1580 IB=35.6361 +IC=37.2425 Ir(CH3)=1.4885 ROSYM=3 V(3)=1200. cm-1 Ir(C2H5)=4.7212 ROSYM=2 +V(3)=2000. cm-1 est. Nu=3119,3114,3089,3057,3044,3032,3019,1536,1530,1518,1462, +1441,1383,1329,1275,1250,1118,1044,985,909,778,726.5,487,366,247 HF298=18.072 +kcal {HF298=17.3 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.56%. +""", +) + +entry( + index = 67, + label = "C3N2O", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 C u0 p0 c0 {3,S} {6,T} +6 N u0 p1 c0 {5,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.90256,0.0360775,-5.74096e-05,4.90465e-08,-1.66007e-11,27716.4,12.1452], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.2505,0.00552056,-2.08011e-06,3.4645e-10,-2.11883e-14,26062.9,-23.6322], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""NC-CO-CN T 6/03""", + longDesc = +u""" +1115-12-4 +C3N2O Oxopropandinitrile NC-CO-CN SIGMA=2 STATWT=1 IAIBIC=14666. E-117 +NU=2230,1711,712,553,127.5,307,712,208.2,2230,1124,550,245.2 HF298=247.5+/-6.4 +kJ HF0=246.5+/-6.4 kJ REF= Dorofeeva et al, 30, (2001), 475 Max Lst Sq Error +Cp @ 1300 K 0.45% +""", +) + +entry( + index = 68, + label = "NCCHCHCN", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,T} +6 N u0 p1 c0 {5,T} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.08972,0.0301706,-2.22304e-05,6.22606e-09,3.38799e-13,37731.2,11.4968], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.261,0.0105849,-3.83687e-06,6.23219e-10,-3.74698e-14,35697.6,-25.6899], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Fumaroni T05/04""", + longDesc = +u""" +764-42-1 +C4H2N2 FUMARONITRILE trans-NC-CH=CH-CN SIGMA=2 STATWT=1 IA=1.7899 IB=56.8850 +IC=58.6750 Nu=3213,3207,2357,2340,1680,1334,1304,1034(2),982,864,566,539,537, +391,258,137,127.4 HF298=331.+/-3 kJ HF0=334.8 kJ REF= Burcat G3B3 calc. +{HF298=340+/-3 kJ REF=Boyd et al JPC 71,(1967),2187} Max Lst Sq Error Cp @ +1300 K 0.47% +""", +) + +entry( + index = 69, + label = "Pyrazine", + molecule = +""" +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {5,S} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {9,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 N u0 p1 c0 {2,S} {3,D} +6 N u0 p1 c0 {1,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.31169,0.0141004,6.44438e-05,-1.01639e-07,4.33905e-11,22143.8,19.9919], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.5513,0.0160367,-5.88637e-06,9.64222e-10,-5.83155e-14,18418.3,-33.9434], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 9/96""", + longDesc = +u""" +290-37-9 +C4H4N2 PYRAZINE (SIX MEMBERED RING WITH N IN PARA POSITION) SIGMA=4 STATWT=1 +IA=12.8266 IB=13.8011 IC=26.6277 NU= 3037,3031,3015,3014,1615,1579,1493,1404, +1337,1215,1227,1074,1010,1003,1001,995,982,935,801,748,695,584,435.7,380.6 +REF= C. Melius Database #PJ11 HF298=46.8+-0.3 Kcal REF=Pedley, Nylor & Kirby +Max Lst Sq Error Cp @ 200 K **1.06 %**. +""", +) + +entry( + index = 70, + label = "Pyrimidine", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {5,S} {8,S} +3 C u0 p0 c0 {1,S} {6,D} {9,S} +4 C u0 p0 c0 {5,D} {6,S} {10,S} +5 N u0 p1 c0 {2,S} {4,D} +6 N u0 p1 c0 {3,D} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.63714,0.0119774,6.83832e-05,-1.0465e-07,4.42186e-11,22212.5,18.6564], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.4317,0.016151,-5.92923e-06,9.71339e-10,-5.87497e-14,18552,-33.2492], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 9/96""", + longDesc = +u""" +289-95-2 +C4H4N2 PYRIMIDINE (SIX MEMBERED RING WITH N IN meta POSITION) SIGMA=2 STATWT=1 +IA=13.10379 IB=13.46 IC=26.57 NU=3045,3033,3015,3010,1608,1607.5,1466,1405, +1357,1214,1126,1083,1040,1039,1032,1010,985,978,813.7,704,671,610,411.7,371.3 +REF=C.Melius Database #PI11 HF298=47.0+-0.2 Kcal REF=Pedley, Naylor & Kirby +Max Lst Sq Error Cp @ 200 K **1.08 %**. +""", +) + +entry( + index = 71, + label = "Uracil", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,D} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {8,D} +6 N u0 p1 c0 {1,S} {5,S} {12,S} +7 O u0 p2 c0 {1,D} +8 O u0 p2 c0 {5,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.00318544,0.0482332,-9.46927e-06,-2.96144e-08,1.75709e-11,-38270.9,26.1588], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[14.7707,0.017223,-6.22609e-06,1.01024e-09,-6.07182e-14,-42750.6,-52.3073], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T07/12""", + longDesc = +u""" +66-22-8 ? +C4H4N2O2 Uracil (DNA/RNA Nucleobase) SIGMA=1 STATWT=1 IA=21.5490 IB=41.6282 +IC=63.1771 Nu=3601,3559,3207,3161,1811,1776,1657,1474,1397,1381,1355,1211, +1176,1176,1072,975,960,948,814,762,759,729,682,558,550,533,509,394,380,166,149 +HF298=-301.5+/-2.5 kJ REF=Dorofeeva & Vogt JCED 54,(2009),1348 {HF298=-303.1 ++/-2.3 kJ REF=Nabavian, Sabbah, et al J Chim. Phys 74,(1977),115} +HF298(cr)=-429.6+/-0.6 REF=Dorofeeva & Vogt JCED 54,(2009),1348 Max Lst Sq +Error Cp @ 1300 K 0.49% +""", +) + +entry( + index = 72, + label = "Thiophene", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,D} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 S u0 p2 c0 {3,S} {5,S} +5 C u0 p0 c0 {1,D} {4,S} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.533957,0.0304279,1.57129e-05,-5.21637e-08,2.60142e-11,12705.4,27.226], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.3362,0.0131485,-4.75133e-06,7.70341e-10,-4.62622e-14,9274.99,-31.4803], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T11/08""", + longDesc = +u""" +110-02-1 +C4H4S THIOPHENE (CY) SIGMA=2 IA=10.5311 IB=15.6737 IC=26.2048 NU=3126,3125, +3098(2),1507,1409,1360,1256,1085,1083,1036,898,872,867,839,751,712,683,608,565, +452 HF298=115.96 kJ REF=Burcat G3B3 {HF298=114.9 kJ REF=Dorofeeva & Gurvich +JPCRD 24,(1995),1351; HF298=116.4 kJ REF=Sunner Acta Chem Scand 17,(1963),728 ; +HF298=115.0+/-1 kJ REF=Hubbard Scott et al JACS 77,(1955),5855} Max Lst Sq +Error Cp @ 200 K 0.99% +""", +) + +entry( + index = 73, + label = "Pyrrolidine", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 N u0 p1 c0 {3,S} {5,S} {12,S} +5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.54759,-0.0202998,0.000173431,-2.15285e-07,8.47212e-11,-2330.33,5.65934], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.19145,0.027302,-9.88748e-06,1.60491e-09,-9.64626e-14,-5928.05,-26.5465], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 3/95""", + longDesc = +u""" +123-75-1 +C4H9N PYRROLIDINE (TETRAHYDROPYRROLE, TETRAMETHYLENEIMINE) IAIBIC=3330.5 +IR=1.119 ROSYM=2. V(2)=280. cm-1 NU=3367,2970(2),2882(4),2818(2),1480(2), +1468(2),1418,1348,1299,1284,1239,1220,1205,1171,1136,1105,1080,1053,1025,980, +925,909,872,844,792,612,570,145 HF298=-3.59+/-0.80 kJ REF=Das et. al JPCRD 22 +(1993), 659 Max Lst Sq Error Cp @ 200 K **1.48** +""", +) + +entry( + index = 74, + label = "C4H9SH", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 S u0 p2 c0 {4,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[7.43822,-0.000792238,0.000102591,-1.31946e-07,5.20772e-11,-13186.8,-0.800716], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.6273,0.0268608,-9.55936e-06,1.5306e-09,-9.10324e-14,-15754.4,-25.8578], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T02/13""", + longDesc = +u""" +109-79-5 +C4H10S 1-Butanethiol C4H9SH SIGMA=1 STATWT=1 IA=5.2637 IB=63.8326 +IC=67.0085 Ir(CH3)=0.5145 ROSYM=3 V(3)=270. cm-1 Ir(SH)=0.55764 ROSYM=1 +V(3)=600. cm-1 Ir(C2H5)=4.6966 ROSYM=1 V(3)=1200. cm-1 Nu=3122.6,3116,3111, +3078,3069,3054,3046,3039,3028,2681,1542,1529.6(2),1518(2),1443.5,1417,1354(2), +1324.5,1277,1247.5,1144,1094,1072,1040,939.5,934,855,803,749,738,390,318.6,249, +187 HF298=-20.536+/-2 kcal REF=Burcat G3B3 {HF298=-26.0 kcal REF=NIST 94} +Max Lst Sq Error Cp @ 200 K & 6000 K 0.57%. +""", +) + +entry( + index = 75, + label = "C4N2", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 N u0 p1 c0 {5,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.17476,0.0476127,-8.98017e-05,8.4151e-08,-2.97993e-11,61524.3,11.662], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.4154,0.00571824,-2.12579e-06,3.50943e-10,-2.13328e-14,60000,-26.7166], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g 6/01""", + longDesc = +u""" +1071-98-3 +C4N2 CARBON SUBNITRID (2-BUTYNEDINITRILE) SIGMA=2 STATWT=1 B0=0.044891 cm-1 +Nu=2333,2267,2241,1154,640,504(2),471(2),263(2),107(2) REF=Khanna et al Spectro- +chim Acta 43A,(1987),421 & Brown et al JPC 93(1989),5679 HF298=529.2+/-0.8 kJ +REF=TRC 12/93 Max Lst Sq Error Cp @ 1300 K 0.43% +""", +) + +entry( + index = 76, + label = "CPD-triNT", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {11,S} {15,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p3 c-1 {2,S} +5 C u0 p0 c0 {1,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {7,S} {10,S} +7 N u0 p0 c+1 {6,S} {8,D} {9,S} +8 O u0 p2 c0 {7,D} +9 O u0 p3 c-1 {7,S} +10 C u0 p0 c0 {6,S} {11,D} {17,S} +11 C u0 p0 c0 {1,S} {10,D} {12,S} +12 N u0 p0 c+1 {11,S} {13,D} {14,S} +13 O u0 p2 c0 {12,D} +14 O u0 p3 c-1 {12,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.29494,0.0668079,-3.53474e-05,-9.13677e-09,1.03714e-11,14423.6,2.64146], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[26.0774,0.0177275,-6.91292e-06,1.17034e-09,-7.22141e-14,8215.1,-106.88], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""7/14""", + longDesc = +u""" +C5H2N3O6 1,3,4-triNitro-2,4-Cyclopentadiene-1-yl C5H2(NO2)3 SIGMA=2 STATWT=2 +A=3.6246 B=1.6655 C=1.1890 [Ir(NO2)=5.96 ROSYM=2 V(3)=600. cm-1]x3 +Nu=3301,3297,1650,1641,1631,1582,1486,1431,1413,1391,1364,1309,1173,1165,1086, +1068,870,864,858,845,802,752,742,728,712,648,589,548,510,479.5,361,351,317,268, +235,163,159,135,101 REF=Burcat B3LYP/6-31G(d) HF298=155.034 kJ REF=Pitz & +Westbrook Proc. Comb. Inst. 31,(2007),2343 Max Lst Sq Error Cp @ 1300 K 0.53% +""", +) + +entry( + index = 77, + label = "NCCHCHCCH", + molecule = +""" +1 C u0 p0 c0 {2,T} {7,S} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {9,S} +5 C u0 p0 c0 {4,S} {6,T} +6 N u0 p1 c0 {5,T} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.68494,0.0434234,-4.45293e-05,2.43655e-08,-5.26531e-12,48743.8,17.5459], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.2215,0.0121359,-4.33358e-06,6.96956e-10,-4.16178e-14,46324.8,-30.557], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""A01/05""", + longDesc = +u""" +13086-68-5 +C5H3N CYANO VINYL ACETYLENE HCC-CH=CH-CN SIGMA=1 STATWT=1 IA=1.7817 +IB=57.4233 IC=59.2050 No Internal Rotation Nu=3492,3209,3181,2341,2222,1669, +1335,1304,1052,1034,981,860,641,623,558,543,521,384,256,134,126 HF298=422.6 kJ +HF0=426.538 kJ REF=Burcat G3B3 calc {HF298=416.3 kJ REF=MACKIE & COLKET +22 COMB. SYMP. 1990} Max Lst Sq Error Cp @ 6000 0.44% +""", +) + +entry( + index = 78, + label = "CHCHCHCHCN", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {5,S} {7,T} +7 N u0 p1 c0 {6,T} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.68687,0.0353836,-1.44995e-05,-1.0329e-08,8.19906e-12,58260.5,15.9522], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.7574,0.0138995,-4.96375e-06,7.9519e-10,-4.73266e-14,55621.7,-31.6349], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""A 4/05""", + longDesc = +u""" +189230-13-5 +C5H4N 1,3-Butadiene-4-cyano-1-yl RADICAL *CH=CH-CH=CH-CN SIGMA=1 STATWT=2 +IA=3.0692 IB=56.2707 IC=59.3398 Ir(*CH=CH-)=2.4298 ROSYM=1 [V(3)=1049. cm-1 +REF=Langowski et al THEOCHEM 258,(1992),341] Nu=3263,3198,3186,3126,2337,1671, +1636,1338,1328,1254,1144,1035,1005,919,864,843,683,567,505,437,315,201,146 +HF298=120.106 kcal REF=Burcat G3B3 calc QCISD/SCF=QC {HF298=114+/-3 KCAL +REF=Mackie & Colket, 22 COMB. Symp 1990}. Max Lst Sq Error Cp @ 6000 K 0.45%. +""", +) + +entry( + index = 79, + label = "OroticAcid", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {11,S} +3 N u0 p1 c0 {1,S} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {5,S} {9,D} +5 N u0 p1 c0 {4,S} {6,S} {12,S} +6 C u0 p0 c0 {3,S} {5,S} {10,D} +7 C u0 p0 c0 {1,S} {8,S} {14,D} +8 O u0 p2 c0 {7,S} {15,S} +9 O u0 p2 c0 {4,D} +10 O u0 p2 c0 {6,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 O u0 p2 c0 {7,D} +15 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.879245,0.0642948,-2.29281e-05,-2.59099e-08,1.78583e-11,-67688.8,25.5436], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[20.5274,0.0197861,-7.22573e-06,1.17745e-09,-7.09125e-14,-73502.8,-78.0704], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""O T 5/13""", + longDesc = +u""" +65-86-1 +C5H4N2O4 Orotic acid 1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid +SIGMA=1 STATWT=1 IA=48.5538 IB=94.8494 IC=143.4022 Ir(COOH)=4.4406 ROSYM=1 +V(3)=280. cm-1 Nu=3710,3700,3685,3278,1854,1661,1644,1539,1484,1463.5,1373, +1366,1270,1224,1189,1163,1071,1006,952,872,802,789,717,683,650,627,589,586,573, +568,505.5,418.5,394,330,228,203,179,139.5 REF=Burcat B3LYP/6-31G(d) +HF298=-128.8 kcal REF=NIST 94 Max Lst Sq Error Cp @ 1300 K 0.47%. +""", +) + +entry( + index = 80, + label = "Pyridine", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {6,S} {11,S} +6 N u0 p1 c0 {4,D} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.23341,0.0140843,7.37761e-05,-1.1406e-07,4.84333e-11,15404.7,20.4145], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.7374,0.0184113,-6.70894e-06,1.0937e-09,-6.59272e-14,11477.1,-35.5805], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 5/10""", + longDesc = +u""" +110-86-1 +C5H5N PYRIDINE (AZINE) SIGMA=2 STATWT=1 IA=13.9036 IB=14.4578 IV=28.3613 +NU=3094.2,3086.9,3072.8,3042.4,3030.1,1583.9,1580.5,1483.4,1441.9,1362.3,1227, +1218,1143.3,1079,1071.9,1031.7,1007,991.4,980,936.6,880,744,700.3,652,601.4, +403.3,373 REF=Das et al (1993) HF298=140.080+/-8. kcal REF=Burcat G3B3 +{HF298=140.37+/-0.54 kJ REF=Das et al. JPCRD 22,(1993),659} Max Lst Sq Error Cp +@ 200 K **1.12%** +""", +) + +entry( + index = 81, + label = "nitPDE", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p3 c-1 {2,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {7,S} {11,S} +7 C u0 p0 c0 {6,S} {8,D} {12,S} +8 C u0 p0 c0 {1,S} {7,D} {13,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.87277,0.0260567,6.03726e-05,-1.0736e-07,4.73168e-11,13177.8,21.3129], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[14.5943,0.0198283,-7.28348e-06,1.19192e-09,-7.19947e-14,8462.36,-50.8444], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 4/13""", + longDesc = +u""" +58683-60-6 +C5H5NO2 1-NitroCyclo-2,4-Pentadiene SIGMA=2 STATWT=1 IA=18.2725 IB=48.4822 +IC=61.5868 Ir(NO2)=5.96 ROSYM=2 V(3)=140. cm-1 Nu=3278,3275,3239,3227,3060, +1676,1664.5,1597,1428,1398.5,1324.5,1280,1251,1141,1121,1057,1020,965,961.5,959, +911,854.5,810,794.5,725,701,623,540.5,462,404.5,221.5,144 HF298=30.281+/-2 kcal +REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.84% +""", +) + +entry( + index = 82, + label = "Glutamine", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {17,S} +7 N u0 p1 c0 {6,S} {18,S} {19,S} +8 C u0 p0 c0 {6,S} {9,D} {10,S} +9 O u0 p2 c0 {8,D} +10 O u0 p2 c0 {8,S} {20,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.77081,0.0532503,2.30046e-05,-7.08813e-08,3.2978e-11,-79555.5,13.6858], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[20.0865,0.0316902,-1.13786e-05,1.83399e-09,-1.09621e-13,-85191.4,-76.2339], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 2/15""", + longDesc = +u""" +56-85-9 +C5H10N2O3 Glutamine (amino acid) H2N-C(O)-CH2CH2CH(NH2)COOH SIGMA=1 STATWT=1 +IA=29.5723 IB=152.7438 IC=158.4153 Ir(OH)=0.1390 ROSYM=1 V(3)=272. cm-1 +[Ir(NH2)=0.2827 ROSYM=2 V(3)=580. cm-1]x2 Ir(COOH)=4.4058 ROSYM=1 V(3)=2400. +REF=Burcat B3LYP/6-31G(d) Nu=3739,3604,3574,3418,3304,3103,3075,3054,3037,3032, +1850,1769,1680,1622,1466,1465,1459,1423,1410,1385,1337,1301,1284,1226,1210,1201, +1137,1097,1075,1034,984,946,921,881,837,768,747,672,611,566,543,522,479,420,381, +364,288,251,231,205,[169,79,40,29.7 inter rot] HF298=-151.o+/-1 kcal REF=Karton +Martin et al Theor Chem Acc 133,(2014),1453 Max Lst Sq Error Cp @ 1300 K 0.52%. +""", +) + +entry( + index = 83, + label = "C5N4", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +4 C u0 p0 c0 {3,S} {5,T} +5 N u0 p1 c0 {4,T} +6 C u0 p0 c0 {3,S} {7,T} +7 N u0 p1 c0 {6,T} +8 C u0 p0 c0 {3,S} {9,T} +9 N u0 p1 c0 {8,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.47251,0.0693758,-0.000119038,1.03964e-07,-3.50849e-11,77960.9,12.7882], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[15.704,0.00872411,-3.24111e-06,5.34885e-10,-3.2508e-14,75303,-50.1455], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""C(CN)4 T 6/14""", + longDesc = +u""" +24331-09-7 +C5N4 MethaneTetraCarboNitrile C(CN)4 SIGMA=12 STATWT=1 A=B=C=0.051 cm-1 +Nu=2391,2382(3),1072(2),583,567(2),552(3),344(3),147(3),111(2) REF=CCCBDB NIST +Comparrison Calculations G3B3 HF298=672.80+/-9.20 kJ REF=Barnes & Mortimer JCT +5,(1973),371 HF298(c)=611.6+/-1.8 kJ REF=Barnes & Mortimer ibid. Max Lst Sq +Error Cp @ 1300 K ).42%. +""", +) + +entry( + index = 84, + label = "C6H3N2O4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {9,S} +4 C u0 p0 c0 {2,D} {8,S} {10,S} +5 C u0 p0 c0 {1,S} {8,D} {11,S} +6 N u0 p0 c+1 {1,S} {12,D} {13,S} +7 N u0 p0 c+1 {2,S} {14,D} {15,S} +8 C u1 p0 c0 {4,S} {5,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 O u0 p2 c0 {6,D} +13 O u0 p3 c-1 {6,S} +14 O u0 p2 c0 {7,D} +15 O u0 p3 c-1 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.33144,0.0454141,2.58179e-05,-7.58728e-08,3.58995e-11,33225.4,19.2774], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[21.2769,0.0196212,-7.48367e-06,1.25241e-09,-7.67525e-14,27190.8,-78.9564], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""1,3-Di T 4/13""", + longDesc = +u""" +118903-54-1 +C6H3(NO2)2 1,3-DiNitro-5-yl Benzen Radical SIGMA=2 STATWT=2 IA=40.7663 +IB=137.762 IC=178.5283 [Ir(NO2)=5.96 ROSYM=2 V(3)=280. cm-1]x2 Nu=3280, +3142.5(2),1670,1667,1636,1584.5,1450,1443,1401,1390,1370,1244,1152,1090(2),1007, +959.5,930,917,894.5,844,763.5,733,730.5,656,634,570,515,466,456,405,352,304, +190.4,161,158 REF=Burcat B3LYP/6-31G(d) HF298=72.2 kcal REF=NIST 94 +{HF298=73.87 kcal REF=Pitz database Therm 2004} Max Lst Sq Error Cp @ 1300 K +0.56% +""", +) + +entry( + index = 85, + label = "TriNitroBenzen", + molecule = +""" +1 C u0 p0 c0 {4,D} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {5,D} {8,S} +3 C u0 p0 c0 {5,S} {6,D} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 C u0 p0 c0 {1,S} {3,D} {12,S} +7 N u0 p0 c+1 {1,S} {13,D} {14,S} +8 N u0 p0 c+1 {2,S} {15,D} {16,S} +9 N u0 p0 c+1 {3,S} {17,D} {18,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 O u0 p2 c0 {7,D} +14 O u0 p3 c-1 {7,S} +15 O u0 p2 c0 {8,D} +16 O u0 p3 c-1 {8,S} +17 O u0 p2 c0 {9,D} +18 O u0 p3 c-1 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.18818,0.102515,-0.000105643,5.50716e-08,-1.13738e-11,3118.93,19.5711], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[28.7195,0.0208056,-8.0368e-06,1.35348e-09,-8.32406e-14,-3921.48,-115.711], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 5/98""", + longDesc = +u""" +99-35-4 +C6H3(NO2)3 1,3,5-Tri-Nitro-Benzene SYMNO = 6 STATWT = 1 IA = 111.42859 +IB = 172.18627 IC = 252.862147 Ir(NO2)=5.96 ROSYM = 2 V(2) = 3.11 kcal +NU = 3071,3038,2993,1923,1913,1742,1720,1671,1594,1580,1431,1368,1321,1209,1183, +1121,1113,1018,1000,970,952,939,843,778,751,748,688,680,644,591,568,522,504,448, +393,350,335,323,294,256,251,147,129,87.5,66. REF =BURCAT, TAE Report # 824 1998 +HF298=14.9 kcal REF=Pedley, Naylor & Kirby 1986 HF298(sol)=-8.9+/-3 kcal +REF=Byrd & Rice JPC A 110,(2006),1005 Max Lst Sq Error Cp @ 1300 K 0.53% +""", +) + +entry( + index = 86, + label = "C6H3N3O7", + molecule = +""" +1 C u0 p0 c0 {4,S} {5,D} {7,S} +2 C u0 p0 c0 {4,D} {6,S} {8,S} +3 C u0 p0 c0 {5,S} {6,D} {9,S} +4 C u0 p0 c0 {1,S} {2,D} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 N u0 p0 c+1 {1,S} {13,D} {14,S} +8 N u0 p0 c+1 {2,S} {15,S} {16,D} +9 N u0 p0 c+1 {3,S} {17,S} {18,D} +10 O u0 p2 c0 {4,S} {19,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 O u0 p2 c0 {7,D} +14 O u0 p3 c-1 {7,S} +15 O u0 p3 c-1 {8,S} +16 O u0 p2 c0 {8,D} +17 O u0 p3 c-1 {9,S} +18 O u0 p2 c0 {9,D} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.61304,0.0771088,-1.51896e-05,-4.85978e-08,2.84717e-11,-20767.4,22.779], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[28.4273,0.0236094,-9.05319e-06,1.51547e-09,-9.27895e-14,-28692.8,-114.672], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""PicricaciT02/12""", + longDesc = +u""" +88-89-1 +C6H3N3O7 2,4,6-TriNitroPhenol (Picric Acid) SIGMA=2 STATWT=1 IA=149.7947 +IB=160.5608 IC=307.1843 Ir(OH)=0.1336 ROSYM=1 V(3)=1212. cm-1 [Ir(NO2)=4.722 +ROSYM=2 V(3)=260. cm-1]x3 Nu=3309,3271,3268,1699,1672,1655,1630,1613,1523, +1486,1436,1400,1389,1365,1336,1323.5,1199,1186,1101.5,978,970,956.934,840,837, +792.5,780,758,742.5(2),719.5,707,657,550,543,507,452,408,389,349,345,328,318, +203,189.5,155,127 REF=Burcat B3LYP/6-31G(d) HF298=-139.5 kJ REF=NIST 94 estim +HF298(sol)=-217.9 kJ REF=Finch & Smith Thermochim. Acta 69,(1983),375 Max Lst +Sq Error Cp @ 1300 K 0.53%. +""", +) + +entry( + index = 87, + label = "SOH", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.69441,0.000394328,1.10155e-05,-1.63103e-08,7.03353e-12,-1992.57,7.31636], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.37246,0.00201399,-6.50854e-07,9.74413e-11,-5.52225e-15,-2285.78,3.13657], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T04/07""", + longDesc = +u""" +62803-12-7 +S-OH RADICAL STATWT=2 SIGMA=1 IA=0.1222028 IB=5.0098556 IC=5.132059 +REF=Melius S9 NU=3700,1176,830 REF=Wang & Wilson JPC 109,(2005),7187 +HF298=-1.6+/-0.5. kcal REF=Denis CPL 402,(2005),289 {HF298=-1.062+/-1.9 kcal +REF=Burcat G3B3 calc; HF298=-4.994+/-2.1 kcal REF=C. Melius BAC/MP4 DATABASE, +S8 Problematic specie!} Max Lst Sq Error Cp @ 400 K 0.35% +""", +) + +entry( + index = 88, + label = "HSO", + molecule = +""" +multiplicity 2 +1 S u1 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.13565,-0.00369243,2.0517e-05,-2.40531e-08,9.17084e-12,-3823.72,5.8877], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.34724,0.00253372,-9.51431e-07,1.58095e-10,-9.65295e-15,-4208.94,3.15888], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""HS=O T04/07""", + longDesc = +u""" +62470-71-7 +HS=O RADICAL STATWT=2 SIGMA=1 IA=0.272571 IB=4.331163 IC=4.603734 +REF=Melius S8 NU=1026,1164,2271 REF=Wang & Wilson JPC 109,(2005),7187 +HF298=-5.2+/-0.5 kcal REF=Denis CPL 402,(2005),289 {HF298=-4.442+/-1.9 kcal +REF=Burcat G3B3 calc HF298=-1.143+/-1.37 kcal REF=C. MELIUS BAC/MP4 Database +S9; HF298=5.0 kcal REF=Benson 1979 Problematic specie} Max Lst Sq Error Cp @ +6000 K 0.40% +""", +) + +entry( + index = 89, + label = "SH", + molecule = +""" +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.68467,0.00324609,-1.28635e-05,1.69512e-08,-7.07595e-12,15903.6,2.01782], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.03153,0.00125805,-4.05524e-07,6.19648e-11,-3.50862e-15,16206,6.15022], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""IU2/03""", + longDesc = +u""" +13940-21-1 +SH T0(STATWT)=0(2), Be=9.461 WE=2711.6 WEXE=59.0 ALFAE=0.27 T0=376.96(2) + T0=31038(2) Be=8.5214 WE=1979.8 WEXE=97.65 ALFAE=0.464 DE=6.36E-4 + T0=59641(2) Be=8.785 WE=2557. WEXE=56.8 ALFAE=0.259 DE=8.2E-4 +T0=63900(4),71195(4),71318(2),76708(4) Be=9.4611 WE=2711.6 WEXE=59.0 +ALFAE=0.27 DE=4.8E-4 T0=79343(4),80848(4) HF298=141.87+/-0.52 kJ HF0=141.24 ++/-0.52 kJ REF=Csazar Leninger & Burcat J.Chem Phys 2003 {HF298=34.+/-0.3 kcal +REF=Denis J Sulfur Chem 29,(2008),327} Max Lst Sq Error Cp @ 400 K 0.47%. +""", +) + +entry( + index = 90, + label = "HOSO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73733,0.00930978,-3.85404e-06,-4.07783e-09,3.09632e-12,-29826.1,10.1081], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.39567,0.00256432,-8.77533e-07,1.37135e-10,-8.02657e-15,-30536.7,-3.6268], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""HO-SO Rad T09/10""", + longDesc = +u""" +12306-07-9 +HSO2 HOSO RADICAL STATWT=2 SIGMA=1 IA=2.397408 IB=8.7861523 IC=11.010938 +IR=0.11955 ROSYM=2 V(3)=409.2 cm-1 NU=403.6,[776],1011,[1168,3544] +HF298=-56.315+/-2 kcal REF=Burcat G3B3 {HF0=-56.751+/-2.5 kcal REF=B McBride +NASA TP-2002-211556; HF298=-61.158 kcal REF=C. MELIUS BAC/MP4 Database} Max +Lst Sq Error Cp @ 6000 K 0.20% +""", +) + +entry( + index = 91, + label = "HSO3", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p0 c0 {1,S} {3,D} {5,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.18471,0.0192278,-1.85976e-05,7.95502e-09,-9.42255e-13,-44215.7,13.0497], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.1942,0.00377828,-1.34903e-06,2.17197e-10,-1.29875e-14,-45501.3,-12.3825], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T10/10""", + longDesc = +u""" +104267-22-3 +HSO3 HO-SO2 RADICAL STATWT=2 SIGMA=1 IA=9.4168978 IB=9.7757253 IC=16.401348 +IR=0.125875 ROSYM=1 V(3)=954.8 cm-1 NU=323.6,433,[538,759,1097,1296,1309,3540] +REF=C. MELIUS BAC/MP4 Database, Private communication S19 HF298=-84.577+/-2 kcal +REF=Burcat G3B3 {HF298=-92.1 KCAL REF=Margitan J.J. JPC 88 (1984), 3314 +HF298=-67.62+/-3.47 kcal REF=Melius Database S19 (1992)} Max Lst Sq Error +Cp @ 6000 K 0.18%. +""", +) + +entry( + index = 92, + label = "HSS", + molecule = +""" +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.96324,0.00855502,-1.00388e-05,6.25269e-09,-1.52826e-12,51449.8,11.58], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.00285,0.00153334,-3.71726e-07,4.1231e-11,-1.83713e-15,50946.2,1.3679], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""RRHO T 4/02""", + longDesc = +u""" +14541-24-3 +HS2 HYDROTHIOSULFENO RADICAL RRHO SIGMA=1 STATWT=2 A0=9.9261912 B0=0.2643802 +C0=0.2571927 Nu=2463,903,595. HF298=25+/-2.5 kcal exper. REF=Decker et, al +Int. J. Mass. Spec,185-187,(1999),727-747. {HF298=25.0+/-0.5 kcal REF=Denis +J Sulfur Chem 29,(2008),327} Max Lst Sq Error Cp @ 6000 K 0.29% +""", +) + +entry( + index = 93, + label = "H2S", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.12024,-0.00187907,8.21427e-06,-7.06426e-09,2.14235e-12,-3682.15,1.53174], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.97879,0.0035976,-1.22803e-06,1.96833e-10,-1.16716e-14,-3516.08,6.77921], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""anharmonic g 4/01""", + longDesc = +u""" +7783-06-4 +H2S anharmonic SIGMA=2 STATWT=1 A0=10.3613 B0=9.0162 C0=4.7314 +Nu=2614.56,1182.68,2627.9 X11=-24.69 X22=-5.72 X33=-24.28 X12=-19.58 +X23=-21.3 X13=-95.10 DARD=47.1 B000=9.0162 ALFAB1=0.185 ALFAB2=-0.2703 +ALFAB3=0.1392 ALFAA1=0.1057 ALFAA2=-0.2975 ALFAA3=.1703 ALFAC1=0.0697 +ALFAC2=0.0619 ALFAC3=0.0541 TAAA=-0.00504 TBBB=-0.00825 TCCC=-0.00027 +TAAB=0.00412 TBBC=-0.00059 TAAC=-0.00053 TABA=-0.00073 HF298=-20.60+/-0.5 +kJ REF=Gurvich 1989 {HF298=-20.6+/-0.5 kJ REF=Cox Wagman 1984 HF298=-20.5 kJ +REF=JANAF 77; HF298=20.5+/-2.1 kJ REF=Denis J Sulfur Chem 29,(2008),327} Max +Lst Sq Error Cp @ 6000 K 0.37% +""", +) + +entry( + index = 94, + label = "H2SO4", + molecule = +""" +1 S u0 p0 c0 {2,D} {3,D} {4,S} {5,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {1,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.53388,0.0310348,-4.10422e-05,2.95752e-08,-8.81459e-12,-90545.9,3.93961], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.3355,0.00560829,-1.94574e-06,3.07136e-10,-1.8111e-14,-92108.7,-29.6094], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 8/03""", + longDesc = +u""" +7664-93-9 +H2SO4 SULFURIC ACID SIGMA=2 STATWT=1 IAIBIC=4669.95E-117 NU=3563,1216,1136, +831,548,420,355,3567,1452,1157,882,558,475, Ir=0.8097 HF0=-720.8+/-2 KJ +HF298=-732.7 kJ REF=Dorofeeva et al JPCRD 32 (2003),879 Max Lst Sq Error +Cp @ 6000 K 0.25%. Calculated from original tables. +""", +) + +entry( + index = 95, + label = "HSSH", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.09117,0.019422,-2.89396e-05,2.30252e-08,-7.20187e-12,591.057,13.5884], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.69403,0.00390495,-1.41886e-06,2.30689e-10,-1.38746e-14,-165.807,-3.74139], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""H-S-S- T 3/03""", + longDesc = +u""" +63344-86-5 +H2S2 HS-SH DISULFANE SIGMA=2 STATWT=1 Ia=0.5381381 Ib=10.4557619 Ic=10.9939 +REF=MOPAC AM1-UHF NU=2557,2556,883,882,516,416 REF= Jacox+Shimanouchi NIST +Webbook 2000 HF298=15.5 kcal REF=Kerr CRC Handbook of Chem and Phys 2002. +{HF298=15.48+/-2.1 kJ REF=Denis J. Sulfur Chem 29,(2008),327} Max Lst Sq +Error Cp @ 6000 0.37% +""", +) + +entry( + index = 96, + label = "NH2N", + molecule = +""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u2 p1 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.53204,-0.00732419,3.00804e-05,-3.04001e-08,1.04701e-11,34958,1.51074], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.05904,0.00618382,-2.22171e-06,3.58539e-10,-2.14533e-14,34853,6.69894], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Isodiazene T 9/11""", + longDesc = +u""" +28647-38-3 +N2H2 Isodiazene H2NN SIGMA=2 STATWT=1 IA=0.2514 IB=2.1721 IC=2.4235 +Nu=2992,2919,1780,1639,1340,987 REF=Burcat G3B3 HF298-300.938+/-0.785 kJ +REF=ATcT C 2011 {HF298=301.984+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp +@ 1300 K 0.57%. +""", +) + +entry( + index = 97, + label = "cONN", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {1,S} {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.41662,0.00860086,-1.2177e-05,9.92351e-09,-3.33763e-12,40858.3,7.39864], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.30339,0.00165205,-6.27741e-07,1.05116e-10,-6.45213e-15,40384.5,-2.02053], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""cyclo O(NN) T10/11""", + longDesc = +u""" +227934-45-4 +N2O cyclo O(NN) SIGMA=2 STATWT=1 IA=1.6309 IB=3.3758 IC=5.0067 Nu=1911, +799.5,344 REF=Burcat G3B3 HF298=350.62+/-1.69 kJ REF=ATcT C 2011 +{HF298=351.70+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.31%. +""", +) + +entry( + index = 98, + label = "HN3O4", + molecule = +""" +1 N u0 p1 c0 {2,S} {5,S} {8,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p3 c-1 {2,S} +5 N u0 p0 c+1 {1,S} {6,D} {7,S} +6 O u0 p2 c0 {5,D} +7 O u0 p3 c-1 {5,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.59966,0.0323887,-7.78882e-06,-2.25247e-08,1.39408e-11,11060.8,16.0197], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[14.0915,0.00667859,-2.54949e-06,4.20455e-10,-2.54161e-14,7734.45,-44.4298], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""HN(NO2)2 T 3/13""", + longDesc = +u""" +114045-20-4 +HN3O4 Dinitramin HN(NO2)2 SIGMA=2 STATWT=1 IA=13.4731 IB=40.9517 +IC=52.9082 [Ir(NO2)=3.22 ROSYM=2 V(3)=1600. cm-1]x2 Nu=3537,1773,1744,1391, +1372,1310,1051.5,853.5,841.5,794,740,716,656,423,402,239 HF298=26.169+/-2. kcal +REF=Burcat G3B3 {HF298=19. kcal REF=Politzer, Seminario, Concha J Mol Struct +(THEOCEM) 427,(1998),123} Max Lst Sq Error Cp @ 200 & 6000 K 0.34% +""", +) + +entry( + index = 99, + label = "N4chain", + molecule = +""" +multiplicity 3 +1 N u1 p1 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u1 p1 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[7.92835,0.00070449,-3.44525e-06,7.07977e-09,-3.4986e-12,80201.5,-2.07614], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.80231,0.00281877,-1.00354e-06,1.60788e-10,-9.56687e-15,80488.4,3.80121], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T12/14""", + longDesc = +u""" +147363-92-6 +N4 chain N=N-N=N SIGMA=2 STATWT=1 IA=1.3970 IB=39.9081 IC=41.3049 +Nu=2458(2),61.2,25.4,24,11.5 REF=Burcat G3B3 HF298=686.6+/-7.6 kJ +REF=Glukhovtsev Laiter JPC 100(5),(1996),1569 G2 Max Lst Sq Cp @ 6000 K 0.24% +""", +) + +entry( + index = 100, + label = "cN4", + molecule = +""" +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {1,S} {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[7.98734,0.000357879,-2.65838e-06,6.29744e-09,-3.2147e-12,89448.7,0.230299], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.80513,0.00281576,-1.00234e-06,1.60579e-10,-9.55374e-15,89743.1,6.35512], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T12/14""", + longDesc = +u""" +42851-09-2 +N4 cyclo (N=N)2 SIGMA=8 STATWT=1 IA=2.8419 IB=IC=64.17 Nu=2458(2),23(2), +17.23,8.11 REF=Burcat G3B3 HF298=763.55+/-2.3 kJ REF=Ruscic ATcT C 2011 +{HF298=746.5+/-7.6 kJ REF=Glukhovtsev Laiter JPC 100(5),(1996),1569} Max Lst +Sq Error Cp @ 6000. K 0.24% +""", +) + +entry( + index = 101, + label = "tetrahedralN4", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 N u0 p1 c0 {1,S} {2,S} {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.77367,0.00412794,2.67193e-05,-4.36896e-08,1.91734e-11,90168.1,10.0883], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.15691,0.00289928,-1.13238e-06,1.92969e-10,-1.1986e-14,88549.5,-14.8667], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 1/11""", + longDesc = +u""" +12596-63-3 +N4 Terahedral SIGMA=12 STATWT=1 IA=AB=IC=4.90485 Nu=1372,82(3),765(2) +REF=Elke Goos G3B3 HF0=183.09+/-0.5 kcal REF=average of 6 ab initio calc by +Ruscic. {HF0=182.22+/-0.5 kcal REF=Lee & Martin Chem Phys Letters 357,(2002), +319; HF298=757.40+/-1.62 kJ REF=ATcT C 2011; HF0=184.2+/-2. kcal +REF=Elke Goos G3B3; HF298=732.5+/-8. kJ REF=Glukhovtsev Laiter JPC 100(5), +(1996),1569} Max Lst Sq Error Cp @ 200 K 0.75%. +""", +) + +entry( + index = 102, + label = "O3", + molecule = +""" +1 O u0 p1 c+1 {2,S} {3,D} +2 O u0 p3 c-1 {1,S} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.40738,0.00205379,1.38486e-05,-2.23312e-08,9.76073e-12,15864.5,8.28248], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[12.3303,-0.0119325,7.98741e-06,-1.77195e-09,1.26076e-13,12675.6,-40.8823], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""L 5/90""", + longDesc = +u""" +10028-15-6 +O3 OZONE SIGMA=2 STATWT=1 A0=3.553664 B0=.4452762 C0=.394758 NU=1103, +701,1042 X11=-4.9 X12=-9.1 X13=-34.8 X22=-1.0 X23=-17. X33=-10.6 +ALFAA1=-.002981 ALFAA2=-.053415 ALFAA3=.053118 ALFAB1=.002554 ALFAB2=.001269 +ALFAB3=.003992 ALFAC1=.002319 ALFAC2=.002307 ALFAC3=.003613 W=-27.05 +TAAA=-8.1429E-6 TBBB=-2.3864E-6 TCCC=-1.2694E-6 TAAB=16.947E-6 TAAC=3.2717E-6 +TBBC=-1.6665E-6 TABA=-9.2093E-6 T0=10000. STATWT=3 SIGMA=2 IAIBIC=48. +NU=600(2),350 T0=12500. STATWT=3 SIGMA=2 IAIBIC=51. NU=600(2),350 +T0=13000. STATWT=1 SIGMA=6 IAIBIC=32. NU=850,500(2) T0=13500. STATWT=3 +SIGMA=2 IAIBIC=48. NU=600(2),350 HF298=141.8 KJ REF= Gurvich 1989. +{HF298=141.75+/-0.039 kJ REF=ATcT C; HF298=148.3 kJ G3MP2B3 HF298=154.0 kJ +W1U REF=Janoschek & Fabian J. Mol Struct 780/1,(2006),80} +""", +) + +entry( + index = 103, + label = "cO3", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {1,S} {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.43378,0.00141964,1.53559e-05,-2.41415e-08,1.04881e-11,31589.4,7.20806], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.58604,0.00144418,-5.64567e-07,9.62618e-11,-5.98138e-15,30771.1,-5.17927], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T10/11""", + longDesc = +u""" +153851-84-4 +O3 Cyclo O(OO) SIGMA=6 STATWT=1 IA=2.7471 IB=2.7473 IC=5.4944 Nu=1211, +856.6 REF=Burcat G3B3 HF298=272.46+/-1.55 REF=ATcT C 2011 (HF298=277.62+/-8. +kJ REF=BUrcat G3B3 } Max Lst Sq Error Cp @ 400 K 0.49%. +""", +) + +entry( + index = 104, + label = "cO4", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {1,S} {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.90386,0.0165202,-4.81057e-06,-1.22755e-08,8.03977e-12,46589.8,14.1925], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.98777,0.00207474,-8.15656e-07,1.39579e-10,-8.69453e-15,44902.9,-17.5119], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 1/11""", + longDesc = +u""" +852461-27-9 +O4 cyclo SIGMA=8 STATWT=1 IA=5.7309 IB=5.7319 IC=10.8665 Nu=997,917,847, +802(2),375 HF298=95.046+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 400 +K 0.53% +""", +) + +entry( + index = 105, + label = "SO", + molecule = +""" +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.6186,-0.00232174,1.16463e-05,-1.42093e-08,5.60765e-12,-480.622,6.36504], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.96894,0.000377297,7.67103e-09,-1.37544e-11,1.37139e-15,-728.572,3.73493], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""tpis89""", + longDesc = +u""" +13827-32-2 +SO Calculated from Original Tables of Gurvich by B.McBride HF298=4.76+/-0.18 kJ + {T0(STATWT)=0(3) BE=0.72082 WE=1148.19 WEXE=6.12 ALFAE=0.00574 +T0(STATWT)=6350(2) BE=0.7119 WE=1148.19 WEXE=6.12 ALFAE=0.00574 +T0(STATWT)=10510(1) BE=0.70261 WE=1067.66 WEXE=7.8 ALFAE=0.00635 +T0(STATWT)=38292(2) BE=0.6067 WE=415.2 WEXE=1.6 ALFAE=0.0194 +TO(STATWT)=38455(2) BE=0.6107 WE=413.3 WEXE=1.6 ALFAE=0.0194 +T0(STATWT)=38616(2) BE=0.6164 WE=412.7 WEXE=1.7 ALFAE=0.0204 +T0(STATWT)=41629(3) BE=0.502 WE=630.4 WEXE=4.8 ALFAE=0.0062 +T0(STATWT)=42200(6) BE=0.5 WE=170 WEXE=0 ALFAE=0 +HF298=5.01+/-1.3 kJ REF=JANAF 77; HF298=5.02+/-1.2 kJ REF=Denis J Sulfur +Chem 29,(2008),327} Max Lst Sq Error Cp @ 400 K 0.22%. +""", +) + +entry( + index = 106, + label = "SO2", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67481,0.00228302,8.46893e-06,-1.36562e-08,5.76272e-12,-36945.5,7.96866], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.38423,0.00167931,-6.32063e-07,1.08465e-10,-6.6689e-15,-37606.7,-1.83131], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""tpis89""", + longDesc = +u""" +7446-09-5 +SO2 O-S-O SIGMA=2 STATWT=1 Calculated by B. McBride from Gurvich's +original tables HF298=-296.81+/-0.20 kJ REF=Gurvich 89 {IA=1.38 IB=8.131 +IC=9.534 NU=1361.76,1151.38,517.69 HF298=-296.842+/-0.21 kJ REF=JANAF 61} +Max Lst Sq Error Cp @ 1300 K 0.31%. +""", +) + +entry( + index = 107, + label = "SO4", + molecule = +""" +multiplicity 3 +1 S u0 p0 c0 {2,D} {3,D} {4,S} {5,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u1 p2 c0 {1,S} +5 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.00307,0.0356251,-4.82496e-05,3.24326e-08,-8.72724e-12,-30516.6,19.0841], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.0844,0.0029774,-1.16402e-06,1.98505e-10,-1.23364e-14,-32653.7,-25.9765], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Sulfate radi T 6/16""", + longDesc = +u""" +12772-98-4 +SO4 Sulfate Radical SIGMA=4 STATWT=1 IA=11.89035 IB=15.6268 IC=20.8268 +Nu=1398,1229,939,697,669,461,456.5,452,289.5 HF298=-57.630+/-2. kcal +REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.35% +""", +) + +entry( + index = 109, + label = "cS2O", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {1,S} {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.0145,0.01851,-2.9502e-05,2.2264e-08,-6.49644e-12,14949.6,15.5712], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.30895,0.000720129,-2.84932e-07,4.89644e-11,-3.05891e-15,14066.2,-5.13081], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""SOS Cyclo T 4/15""", + longDesc = +u""" +488092-02-0 +S2O SOS Cyclo Oxadithiirane SIGMA=2 STATWT=1 IA=4.1516 IB=11.4251 +IC=15.5767 Nu=807,589,528 REF=Burcat B3LYP/63-1G(d) HF298=32.1+/-1. kcal +REF=Denis Molecular Physics 108,(2010),171 Max Lst Sq Error Cp @ 1200 K 0.16%. +""", +) + +entry( + index = 110, + label = "S3", + molecule = +""" +1 S u0 p3 c-1 {2,S} +2 S u0 p1 c+1 {1,S} {3,D} +3 S u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.67426,0.0185726,-3.39241e-05,2.89518e-08,-9.41516e-12,16032,13.727], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.53302,0.000489117,-1.9412e-07,3.34257e-11,-2.09107e-15,15318.7,-4.42378], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""tpis89""", + longDesc = +u""" +12597-03-4 +S3 Trisulphur SIGMA=2 STATWT=1 IAIBIC=4200. Nu=656,575,256 HF0=146+/-4. kJ +HF298=144.74 kJ REF=Gurvich 89 Max Lst Sq Error Cp @ 700 K & 1200 K 0.14% +""", +) + diff --git a/input/thermo/libraries/SOxNOx.py b/input/thermo/libraries/SOxNOx.py new file mode 100644 index 0000000000..ebf15fd3fc --- /dev/null +++ b/input/thermo/libraries/SOxNOx.py @@ -0,0 +1,553 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "SOxNOx" +shortDesc = u"SOxNOx" +longDesc = u""" + +""" + +entry( + index = 1, + label = "HOSH", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([49.66,56.19,60.09,64.27,68.62,71.38,75.68],'J/(mol*K)'), + H298 = (-236.3,'kJ/mol'), + S298 = (270.4,'J/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +UMP2=full/6-31G+ +A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall +The Journal of Chemical Physics 101, 9405 (1994); doi: http://dx.doi.org/10.1063/1.467971 +As reported by: M.U. Alzueta, R. Bilbao, P. Glarborg, Comb. Flame, 2001, 127(4) 2234-2251, doi: 10.1016/S0010-2180(01)00325-X +""", +) + +entry( + index = 2, + label = "SO", + molecule = +""" +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.22,7.55,7.84,8.08,8.43,8.62,8.95],'cal/(mol*K)'), + H298 = (1.2,'kcal/mol'), + S298 = (53.01,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +R.J. Kee, F.M. Rupley, J.A. Miller, The Chemkin Thermodynamic Data Base, Sandia Report SAND87-8215, Sandia National Laboratories, Livermore, California, 1991 +As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K +""", +) + +entry( + index = 3, + label = "SO2", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.54,10.41,11.12,11.71,12.55,13.03,13.61],'cal/(mol*K)'), + H298 = (-71.0,'kcal/mol'), + S298 = (59.29,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +R.J. Kee, F.M. Rupley, J.A. Miller, The Chemkin Thermodynamic Data Base, Sandia Report SAND87-8215, Sandia National Laboratories, Livermore, California, 1991 +As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K +""", +) + +entry( + index = 4, + label = "SO3", + molecule = +""" +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.17,13.76,15.05,16.07,17.45,18.16,19.02],'cal/(mol*K)'), + H298 = (-94.6,'kcal/mol'), + S298 = (61.34,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +R.J. Kee, F.M. Rupley, J.A. Miller, The Chemkin Thermodynamic Data Base, Sandia Report SAND87-8215, Sandia National Laboratories, Livermore, California, 1991 +As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K +""", +) + +entry( + index = 5, + label = "HSO", + molecule = +""" +multiplicity 2 +1 S u1 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.02,9.93,10.73,11.36,12.22,12.73,13.34],'cal/(mol*K)'), + H298 = (-5.4,'kcal/mol'), + S298 = (57.80,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation +As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K +""", +) + +entry( + index = 6, + label = "HOS", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.71,9.42,10.00,10.45,11.08,11.53,12.33],'cal/(mol*K)'), + H298 = (0.0,'kcal/mol'), + S298 = (57.15,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation +As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K +""", +) + +entry( + index = 7, + label = "H2SO", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.53,11.13,12.66,13.95,15.82,17.00,18.44],'cal/(mol*K)'), + H298 = (-11.3,'kcal/mol'), + S298 = (57.26,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation +As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K +""", +) + +entry( + index = 8, + label = "HSO2", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 S u1 p0 c0 {1,D} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.94,13.68,14.99,15.97,17.28,18.05,18.98],'cal/(mol*K)'), + H298 = (-33.8,'kcal/mol'), + S298 = (63.68,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation +As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K + +Also available from: +A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103, 11328-11335, doi: 10.1021/jp9924070; Table 3; MP2=FULL/6-31G(d) +""", +) + +entry( + index = 9, + label = "HOSHO", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 S u0 p1 c0 {1,S} {3,D} {5,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.58,15.84,17.65,19.01,20.82,21.95,23.54],'cal/(mol*K)'), + H298 = (-64.5,'kcal/mol'), + S298 = (64.48,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation +As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K +""", +) + +entry( + index = 10, + label = "HOSO2", + molecule = +""" +multiplicity 2 +1 S u0 p1 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([16.74,18.76,20.13,21.07,22.22,22.94,24.02],'cal/(mol*K)'), + H298 = (-93.5,'kcal/mol'), + S298 = (70.72,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation +As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K +""", +) + +entry( + index = 11, + label = "HSOO", + molecule = +""" +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,700,1000,1300,2500],'K'), + Cpdata = ([51.7,56.8,60.5,65.6,70.2,72.9,76.0],'J/(mol*K)'), + H298 = (111.5,'kJ/mol'), + S298 = (283.0,'J/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Table 5 +MP2=FULL/6-31G(d) +A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall +J. Phys. Chem. A, 1999, 103, 11328-11335, doi: 10.1021/jp9924070 +""", +) + +entry( + index = 13, + label = "HOSO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,700,1000,1300,2500],'K'), + Cpdata = ([53.4,57.1,60.1,64.3,68.3,71.1,74.7],'J/(mol*K)'), + H298 = (-241.4,'kJ/mol'), + S298 = (282.3,'J/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Table 4 +MP2=FULL/6-31G(d) +A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall +J. Phys. Chem. A, 1999, 103, 11328-11335, doi: 10.1021/jp9924070 + +also available from: +H.M. Chiang, J.W. Bozzelli, Quantum Rice–Ramsberger–Kassel (QRRK) Analysis on Reaction of HSO + O, H + SO2, and OH + SO; HO2 and HOSO Formation and Dissociation +As reported by: P. Glarborg, D. Kubel, K Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K +""", +) + +entry( + index = 14, + label = "NS", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 S u0 p2 c0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.07,8.17,8.26,8.35,8.50,8.62,8.84],'cal/(mol*K)'), + H298 = (66.4,'kcal/mol','+|-',0.5), + S298 = (52.76,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Enthalpy is taken from Marshall2002: +L.R. Peebles, P. Marshall, Chem. Phys. Letters, 2002, 366(5-6), 520-524, doi: 10.1016/S0009-2614(02)01619-6 +Entropy and Cp are taken from Burcat2005: +Alexander Burcat and Branko Ruscic +"Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for +Combustion with updates from Active Thermochemical Tables" TAE # 960; ANL-50/20 +Technion-IIT, Aerospace Engineering, and Argonne National Laboratory, Chemistry +Division, 2005. http://garfield.chem.elte.hu/Burcat/burcat.html +""", +) + +entry( + index = 15, + label = "NH(S)", + molecule = +""" +1 N u0 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.98,7.00,7.11,7.27,7.60,7.91,8.44],'cal/(mol*K)'), + H298 = (120.9,'kcal/mol','+|-',0.5), + S298 = (41.7,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, +in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, +doi: 10.1007/978-1-4612-1310-9_2 +""", +) + +entry( + index = 16, + label = "NNOH", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.44,11.42,12.25,13.10,14.32,15.15,16.68],'cal/(mol*K)'), + H298 = (58.1,'kcal/mol','+|-',0.5), + S298 = (61.4,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, +in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, +doi: 10.1007/978-1-4612-1310-9_2 +""", +) + +entry( + index = 17, + label = "CH2NN", + molecule = +""" +1 C u0 p1 c-1 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 N u0 p0 c+1 {1,S} {5,T} +5 N u0 p1 c0 {4,T} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.74,13.86,15.60,17.04,19.17,20.67,22.94],'cal/(mol*K)'), + H298 = (68.5,'kcal/mol','+|-',0.5), + S298 = (57.96,'cal/(mol*K)'), + ), + shortDesc = u"""diazomethyl""", + longDesc = +u""" +Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, +in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, +doi: 10.1007/978-1-4612-1310-9_2 +""", +) + +entry( + index = 18, + label = "HCNN", + molecule = +""" +multiplicity 2 +1 C u1 p1 c-1 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 N u0 p0 c+1 {1,S} {4,T} +4 N u0 p1 c0 {3,T} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.78,12.19,13.40,14.29,15.68,16.56,17.71],'cal/(mol*K)'), + H298 = (109.0,'kcal/mol','+|-',0.5), + S298 = (59.3,'cal/(mol*K)'), + ), + shortDesc = u"""diazomethyl radical""", + longDesc = +u""" +Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, +in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, +doi: 10.1007/978-1-4612-1310-9_2 +""", +) + +entry( + index = 19, + label = "HCN2", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {3,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.00,12.02,13.00,13.81,15.30,16.09,17.59],'cal/(mol*K)'), + H298 = (107.1,'kcal/mol','+|-',0.5), + S298 = (57.5,'cal/(mol*K)'), + ), + shortDesc = u"""diazirine radical""", + longDesc = +u""" +Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, +in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, +doi: 10.1007/978-1-4612-1310-9_2 +""", +) + +entry( + index = 20, + label = "CH2NNH2", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([14.29,17.21,18.24,19.79,25.19,29.11,32.34],'cal/(mol*K)'), + H298 = (45.5,'kcal/mol','+|-',0.5), + S298 = (63.1,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, +in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, +doi: 10.1007/978-1-4612-1310-9_2 +""", +) + +entry( + index = 21, + label = "CH3NNH", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.70,16.20,16.82,18.69,24.40,27.10,31.31],'cal/(mol*K)'), + H298 = (42.8,'kcal/mol','+|-',0.5), + S298 = (61.4,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, +in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, +doi: 10.1007/978-1-4612-1310-9_2 +""", +) + +entry( + index = 22, + label = "NCHOH", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 O u0 p2 c0 {2,S} {5,S} +5 H u0 p0 c0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.50,14.24,15.80,17.16,19.17,20.46,22.39],'cal/(mol*K)'), + H298 = (13.9,'kcal/mol','+|-',0.5), + S298 = (62.9,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, +in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, +doi: 10.1007/978-1-4612-1310-9_2 +""", +) + diff --git a/input/thermo/libraries/SulfurGlarborgBozzelli.py b/input/thermo/libraries/SulfurGlarborgBozzelli.py new file mode 100644 index 0000000000..f346668876 --- /dev/null +++ b/input/thermo/libraries/SulfurGlarborgBozzelli.py @@ -0,0 +1,358 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "SulfurGlarborgBozzeli" +shortDesc = u"" +longDesc = u""" +Contains: SOx, HSxOy, HxS, SOx-NOx + +The effect of SO2 on moist CO oxidation with and without NO + +Taken from: +Impact of SO2 and NO on CO oxidation under post-flame conditions +Peter Glarborg, Dorte Kubel, Kim Dam-Johansen, Hong-Ming Chiang, Joseph W. Bozzelli +International Journal of Chemical Kinetics, 28 (1996) 773-790 +DOI: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K +Comments refer to references from that paper +""" + +entry( + index = 1, + label = "S", + molecule = +""" +multiplicity 3 +1 S u2 p2 c0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.67,5.54,5.43,5.35,5.22,5.13,5.06],'cal/(mol*K)'), + H298 = (66.2,'kcal/mol'), + S298 = (40.09,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +from [34] +""", +) + +entry( + index = 2, + label = "S2", + molecule = +""" +1 S u0 p2 c0 {2,D} +2 S u0 p2 c0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.79,8.13,8.38,8.56,8.76,8.89,9.29],'cal/(mol*K)'), + H298 = (30.7,'kcal/mol'), + S298 = (54.50,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +from [34] +""", +) + +entry( + index = 3, + label = "SH", + molecule = +""" +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.74,7.59,7.49,7.46,7.59,7.85,8.34],'cal/(mol*K)'), + H298 = (33.3,'kcal/mol'), + S298 = (46.73,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +from [34] +""", +) + +entry( + index = 4, + label = "H2S", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.15,8.54,8.91,9.29,10.15,10.97,12.28],'cal/(mol*K)'), + H298 = (-4.9,'kcal/mol'), + S298 = (49.14,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +from [34] +""", +) + +entry( + index = 5, + label = "SO", + molecule = +""" +1 S u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.22,7.55,7.84,8.08,8.43,8.62,8.95],'cal/(mol*K)'), + H298 = (1.2,'kcal/mol'), + S298 = (53.01,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +from [34] +""", +) + +entry( + index = 6, + label = "SO2", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.54,10.41,11.12,11.71,12.55,13.03,13.61],'cal/(mol*K)'), + H298 = (-71.0,'kcal/mol'), + S298 = (59.29,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +from [34] +""", +) + +entry( + index = 7, + label = "SO3", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 S u0 p0 c+2 {1,D} {3,S} {4,S} +3 O u0 p3 c-1 {2,S} +4 O u0 p3 c-1 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.17,13.76,15.05,16.07,17.45,18.16,19.02],'cal/(mol*K)'), + H298 = (-94.6,'kcal/mol'), + S298 = (61.34,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +from [34] +""", +) + +entry( + index = 8, + label = "HSO", + molecule = +""" +multiplicity 2 +1 S u1 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.02,9.93,10.73,11.36,12.22,12.73,13.34],'cal/(mol*K)'), + H298 = (-5.4,'kcal/mol'), + S298 = (57.80,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +from [35] +""", +) + +entry( + index = 9, + label = "HOS", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.71,9.42,10.00,10.45,11.08,11.53,12.33],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (57.15,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +from [35] +""", +) + +entry( + index = 10, + label = "HSOH", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.83,12.22,13.47,14.46,15.82,16.62,17.60],'cal/(mol*K)'), + H298 = (-28.5,'kcal/mol'), + S298 = (58.66,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +from [35] +""", +) + +entry( + index = 11, + label = "H2SO", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.53,11.13,12.66,13.95,15.82,17.00,18.44],'cal/(mol*K)'), + H298 = (-11.3,'kcal/mol'), + S298 = (57.26,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +from [35] +""", +) + +entry( + index = 12, + label = "HOSO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.87,13.43,14.56,15.35,16.40,17.06,18.09],'cal/(mol*K)'), + H298 = (-57.7,'kcal/mol'), + S298 = (64.62,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +from [35] +""", +) + +entry( + index = 13, + label = "HSO2", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 S u0 p1 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.94,13.68,14.99,15.97,17.28,18.05,18.98],'cal/(mol*K)'), + H298 = (-33.8,'kcal/mol'), + S298 = (63.68,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +from [35] +""", +) + +entry( + index = 14, + label = "HOSHO", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 S u0 p1 c0 {1,S} {3,D} {5,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.58,15.84,17.65,19.01,20.82,21.95,23.54],'cal/(mol*K)'), + H298 = (-64.5,'kcal/mol'), + S298 = (64.48,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +from [35] +""", +) + +entry( + index = 15, + label = "HOSO2", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 S u1 p0 c0 {1,D} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 H u0 p0 c0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([16.74,18.76,20.13,21.07,22.22,22.94,24.02],'cal/(mol*K)'), + H298 = (-93.5,'kcal/mol'), + S298 = (70.72,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +from [35] +""", +) + diff --git a/input/thermo/libraries/SulfurGlarborgH2S.py b/input/thermo/libraries/SulfurGlarborgH2S.py new file mode 100644 index 0000000000..39086c3a1d --- /dev/null +++ b/input/thermo/libraries/SulfurGlarborgH2S.py @@ -0,0 +1,1050 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "SulfurGlarborgH2S" +shortDesc = u"" +longDesc = u""" +H2S oxidation at high pressures + +An Exploratory Flow Reactor Study of H2S Oxidation at 30-100 Bar +Y. Song, H. Hashemi, J.M. Christensen, C. Zou, B.S. Haynes, P. Marshall, P. Glarborg +International Journal of Chemical Kinetics 49(1), 2017, 37-52 +DOI: 10.1002/kin.21055 +""" + +entry( + index = 1, + label = "SO", + molecule = +""" +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.6186,-0.00232174,1.16463e-05,-1.42093e-08,5.60765e-12,-480.622,6.36504], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.96894,0.000377297,7.67103e-09,-1.37544e-11,1.37139e-15,-728.572,3.73493], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +tpis89 +GBR 1509 +1.14 53.04 +""", +) + +entry( + index = 2, + label = "SO2", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67481,0.00228302,8.46893e-06,-1.36562e-08,5.76272e-12,-36945.5,7.96866], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.38423,0.00167931,-6.32063e-07,1.08465e-10,-6.6689e-15,-37606.7,-1.83131], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +tpis89 +-70.95 59.29 +GBR1509 +""", +) + +entry( + index = 3, + label = "S", + molecule = +""" +multiplicity 3 +1 S u2 p2 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.31726,0.00478018,-1.42083e-05,1.5657e-08,-5.96588e-12,32506.9,6.06242], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.87936,-0.00051105,2.53807e-07,-4.45455e-11,2.66717e-15,32501.4,3.98141], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +J 9/82 +66.19/40.11 +GBR 1509 +""", +) + +entry( + index = 5, + label = "O3", + molecule = +""" +1 O u0 p3 c-1 {2,S} +2 O u0 p1 c+1 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.46261,0.00958278,-7.08736e-06,1.36337e-09,2.96965e-13,16061.5,12.1419], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.42937,0.00182038,-7.70561e-07,1.49929e-10,-1.07556e-14,15235.3,-3.26639], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +121286 +""", +) + +entry( + index = 6, + label = "SO(S)", + molecule = +""" +1 S u0 p2 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.0804,0.00180311,6.70502e-07,-2.06901e-09,8.51466e-13,9825.1,8.58103], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.02108,0.000258486,8.94814e-08,-3.58014e-11,3.22843e-15,9511.76,3.45252], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Zhou: G3 +21.51 53.01 +""", +) + +entry( + index = 7, + label = "HSO", + molecule = +""" +multiplicity 2 +1 S u1 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.13565,-0.00369243,2.0517e-05,-2.40531e-08,9.17084e-12,-3823.72,5.8877], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.34724,0.00253372,-9.51431e-07,1.58095e-10,-9.65295e-15,-4208.94,3.15888], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T04/07 +GBR 1509 +-5.20 57.75 +""", +) + +entry( + index = 8, + label = "HOS", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.69441,0.000394328,1.10155e-05,-1.63103e-08,7.03353e-12,-1992.57,7.31636], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.37246,0.00201399,-6.50854e-07,9.74413e-11,-5.52225e-15,-2285.78,3.13657], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T04/07 +GBR 1509 +-1.60/57.31 +""", +) + +entry( + index = 9, + label = "HSOH", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.56764,0.0113805,-5.86673e-06,-5.947e-10,8.74383e-13,-15571.3,11.7664], Tmin=(200,'K'), Tmax=(1388,'K')), + NASAPolynomial(coeffs=[2.56764,0.0113805,-5.86673e-06,-5.947e-10,8.74383e-13,-15571.3,11.7664], Tmin=(1388,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +-28.52 58.66 +GLABOZ96 +Zhou - Leeds University +""", +) + +entry( + index = 10, + label = "HOSO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.87,13.43,14.56,15.37,16.40,17.06,18.09],'cal/(mol*K)'), + H298 = (-57.71,'kcal/mol'), + S298 = (67.48,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +DAGGLA03 GOUMAr99 +DAG/GLA03 GOU/MAr99 +-57.70 67.47 +""", +) + +entry( + index = 11, + label = "HSO2", + molecule = +""" +multiplicity 2 +1 S u1 p0 c0 {2,S} {3,D} {4,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.94,13.68,14.99,15.98,17.28,18.05,18.98],'cal/(mol*K)'), + H298 = (-33.80,'kcal/mol'), + S298 = (63.01,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +ALZ/GLA01 GOU/MAr99 +Zhou - Leeds University +-33.80 63.00 +""", +) + +entry( + index = 12, + label = "H2SO", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.52,11.17,12.65,13.92,15.85,16.99,18.44],'cal/(mol*K)'), + H298 = (-11.26,'kcal/mol'), + S298 = (57.27,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +ALZ/GLA01 BOZ/R +-11.26/57.26 +""", +) + +entry( + index = 13, + label = "HOSHO", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 S u0 p1 c0 {1,S} {3,D} {5,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.57,15.86,17.64,19.00,20.84,21.95,23.54],'cal/(mol*K)'), + H298 = (-64.51,'kcal/mol'), + S298 = (64.49,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +ALZ/GLA01 BOZ/R +-64.50/64.48 +""", +) + +entry( + index = 14, + label = "HOSO2", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p0 c0 {1,S} {3,D} {5,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([16.95,18.47,19.95,21.22,22.65,22.57,24.09],'cal/(mol*K)'), + H298 = (-88.68,'kcal/mol'), + S298 = (70.73,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Zhou - Leeds University +-88.67 70.73 +""", +) + +entry( + index = 17, + label = "O", + molecule = +""" +multiplicity 3 +1 O u2 p2 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.94643,-0.00163817,2.42103e-06,-1.60284e-09,3.8907e-13,29147.6,2.96399], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.54206,-2.75506e-05,-3.1028e-09,4.55107e-12,-4.36805e-16,29230.8,4.92031], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +120186 +LI/DRY04 (v6.1) +""", +) + +entry( + index = 22, + label = "S2", + molecule = +""" +1 S u0 p2 c0 {2,D} +2 S u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.87737,0.00500301,-6.04371e-06,3.04739e-09,-3.87018e-13,14434.2,9.79874], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.8325,0.000888971,-2.59081e-07,3.63847e-11,-1.72606e-15,14283.6,5.33001], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +tpis89 +Zhou - Burcat +30.73 54.52 +""", +) + +entry( + index = 23, + label = "SH", + molecule = +""" +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.13333,-0.000378789,-2.77785e-06,5.37011e-09,-2.39401e-12,16027.7,0.161154], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.05381,0.00125888,-4.24917e-07,6.92959e-11,-4.28169e-15,16351.3,5.97355], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +34.23 46.73 +Zhou: R.C. Shiell, X.K. Hu, Q.J. Hu, J.W. Hepburn, J. Phys. Chem. A 104 (2000) 4339-4342. +""", +) + +entry( + index = 24, + label = "H2S", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.12024,-0.00187907,8.21427e-06,-7.06426e-09,2.14235e-12,-3682.15,1.53174], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.97879,0.0035976,-1.22803e-06,1.96833e-10,-1.16716e-14,-3516.08,6.77921], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +g 4/01 +GBR 1509 +-4.92 49.18 +""", +) + +entry( + index = 25, + label = "HSS", + molecule = +""" +multiplicity 2 +1 S u1 p1 c0 {2,D} {3,S} +2 S u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.62,10.30,10.80,11.19,11.80,12.26,12.98],'cal/(mol*K)'), + H298 = (25.84,'kcal/mol'), + S298 = (60.95,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Zhou - K. Sendt, B.S. Haynes, J. Phys. Chem. A 109 (2005) 8180 to 8186; +K. Sendt, M. Jazbec, B.S. Haynes, Proc. Combust. Inst. 29 (2003) 2439-2446. +25.84 60.94 +""", +) + +entry( + index = 26, + label = "HSSH", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.63,12.90,13.84,14.57,15.73,16.62,18.02],'cal/(mol*K)'), + H298 = (3.70,'kcal/mol'), + S298 = (61.62,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Zhou - K. Sendt, B.S. Haynes, J. Phys. Chem. A 109 (2005) 8180 to 8186; +K. Sendt, M. Jazbec, B.S. Haynes, Proc. Combust. Inst. 29 (2003) 2439-2446. +3.70 61.61 +""", +) + +entry( + index = 27, + label = "SO3", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 S u0 p0 c0 {1,D} {3,D} {4,D} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.37461,0.0159543,-1.26323e-05,2.81827e-09,6.23372e-13,-48926.9,13.1043], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.29678,0.00273576,-1.06378e-06,1.80776e-10,-1.12078e-14,-50309.7,-12.4247], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +tpis89 +-94.61 61.30 +GBR 1509 +""", +) + +entry( + index = 28, + label = "S2O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 S u0 p1 c0 {1,D} {3,D} +3 S u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.89888,0.0115444,-1.46502e-05,9.19412e-09,-2.31495e-12,-8193.13,12.6536], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.69256,0.00142824,-3.95224e-07,-9.64671e-11,4.47355e-14,-8829.71,-1.14896], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Zhou - K. Sendt, B.S. Haynes, J. Phys. Chem. A 109 (2005) 8180 to 8186; +K. Sendt, M. Jazbec, B.S. Haynes, Proc. Combust. Inst. 29 (2003) 2439-2446. +-13.77 63.65 +""", +) + +entry( + index = 29, + label = "HSSO", + molecule = +""" +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.93,15.20,16.04,16.63,17.45,18.02,18.85],'cal/(mol*K)'), + H298 = (-7.89,'kcal/mol'), + S298 = (68.61,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Zhou: PhD; L.A. Curtiss, K. RaghavachAri, P.C. Redfern, V. +Rassolov, J.A. Pople, J. Chem. Phys. 109 (1998) 7764-7776 +-7.89 68.60 +""", +) + +entry( + index = 30, + label = "VDW1", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 S u0 p1 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[8.13179,0.00832445,-2.04192e-06,-2.95154e-09,1.78217e-12,-68828.7,-6.98379], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.1262,0.00357133,-7.13009e-09,-5.82223e-10,1.37376e-13,-69388.2,-17.4037], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +VDW of H2O.SO2 +Zhou - K. Sendt, B.S. Haynes, J. Phys. Chem. A 109 (2005) 8180 to 8186; +K. Sendt, M. Jazbec, B.S. Haynes, Proc. Combust. Inst. 29 (2003) 2439-2446. +-131.26 82.88 +""", +) + +entry( + index = 31, + label = "HSSO2", + molecule = +""" +multiplicity 2 +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 S u1 p1 c0 {1,D} {5,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([16.99,18.76,20.07,21.04,22.39,23.27,24.46],'cal/(mol*K)'), + H298 = (-40.90,'kcal/mol'), + S298 = (73.62,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Zhou: PhD; L.A. Curtiss, K. RaghavachAri, P.C. Redfern, V. +Rassolov, J.A. Pople, J. Chem. Phys. 109 (1998) 7764-7776 +-40.89 73.61 +""", +) + +entry( + index = 32, + label = "SSO2", + molecule = +""" +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 S u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.91749,0.0189316,-2.22226e-05,1.24562e-08,-2.69875e-12,-22883.4,12.9944], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.64652,0.0051481,-3.24616e-06,9.37856e-10,-1.0229e-13,-23685.8,-5.27911], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1511 +pw PM 1511 +""", +) + +entry( + index = 33, + label = "HSOO", + molecule = +""" +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.0464,0.0152114,-1.84763e-05,1.13862e-08,-2.72422e-12,14807.4,12.8748], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.87948,0.0045858,-2.93622e-06,1.10178e-09,-1.86219e-13,14170.6,-1.04623], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Zhou: C. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A 113 (2009) 2975-2981. +32.29 67.63 +""", +) + +entry( + index = 34, + label = "S3", + molecule = +""" +1 S u0 p3 c-1 {2,S} +2 S u0 p1 c+1 {1,S} {3,D} +3 S u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.67426,0.0185726,-3.39241e-05,2.89518e-08,-9.41516e-12,16032,13.727], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.53302,0.000489117,-1.9412e-07,3.34257e-11,-2.09107e-15,15318.7,-4.42378], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +tpis89 +Zhou - Burcat +34.59 66.02 +""", +) + +entry( + index = 35, + label = "S4", + molecule = +""" +1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {1,S} {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.62124,0.0369694,-6.92244e-05,6.03241e-08,-1.99529e-11,14688,17.6312], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.12782,0.000913784,-3.62719e-07,6.24637e-11,-3.90795e-15,13330.9,-17.4976], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +tpis89 +Zhou - Burcat +32.41 70.15 +""", +) + +entry( + index = 36, + label = "S5", + molecule = +""" +1 S u0 p2 c0 {2,S} {5,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {1,S} {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.27621,0.0432968,-8.47663e-05,8.12574e-08,-2.97794e-11,13696.5,14.1197], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[13.3326,0.000209783,-3.36432e-07,8.53312e-11,-6.48295e-15,11378.8,-34.8612], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +tpis89 +Zhou - Burcat +31.78 84.61 +""", +) + +entry( + index = 37, + label = "S6", + molecule = +""" +1 S u0 p2 c0 {2,S} {6,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {4,S} {6,S} +6 S u0 p2 c0 {1,S} {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.69716,0.0686819,-0.000143788,1.35427e-07,-4.71806e-11,9353.5,12.4775], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[13.4044,0.00342127,-1.12816e-06,1.4642e-10,-6.61286e-15,8108.61,-34.2546], Tmin=(1000,'K'), Tmax=(2500,'K')), + ], + Tmin = (200,'K'), + Tmax = (2500,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +tpis89 +Zhou - Burcat +24.21 85.50 +""", +) + +entry( + index = 38, + label = "S7", + molecule = +""" +1 S u0 p2 c0 {2,S} {7,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {4,S} {6,S} +6 S u0 p2 c0 {5,S} {7,S} +7 S u0 p2 c0 {1,S} {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.91733,0.082965,-0.000173743,1.63959e-07,-5.74388e-11,10138,13.7222], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[17.8534,0.00121114,-4.83082e-07,8.34577e-11,-5.23295e-15,7807.77,-54.0619], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +tpis89 +Zhou - Burcat +26.73 96.74 +""", +) + +entry( + index = 39, + label = "S8", + molecule = +""" +1 S u0 p2 c0 {2,S} {8,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {4,S} {6,S} +6 S u0 p2 c0 {5,S} {7,S} +7 S u0 p2 c0 {6,S} {8,S} +8 S u0 p2 c0 {1,S} {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.13158,0.0943299,-0.000205776,2.05748e-07,-7.51844e-11,8203.19,7.83537], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[20.4308,0.00518093,-2.91895e-06,5.97575e-10,-4.13758e-14,5118.43,-67.4373], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +tpis89 +Zhou - Burcat +24.20 103.35 +""", +) + +entry( + index = 40, + label = "OSSO", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,D} +2 S u0 p1 c0 {1,D} {4,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {2,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([15.37,16.56,17.40,17.98,18.70,19.08,19.50],'cal/(mol*K)'), + H298 = (-28.15,'kcal/mol'), + S298 = (71.34,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Zhou: PhD; L.A. Curtiss, K. RaghavachAri, P.C. Redfern, V. +Rassolov, J.A. Pople, J. Chem. Phys. 109 (1998) 7764-7776 +-28.15 71.33 +""", +) + +entry( + index = 41, + label = "H2S3O", + molecule = +""" +1 S u0 p1 c+1 {2,S} {3,S} {4,S} +2 S u0 p2 c0 {1,S} {5,S} +3 S u0 p2 c0 {1,S} {6,S} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67805,0.0407191,-6.6799e-05,5.28547e-08,-1.60811e-11,-11398,9.98571], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.8514,0.00333851,-6.86563e-07,-2.026e-10,7.4778e-14,-12885.3,-28.5027], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Zhou - K. Sendt, B.S. Haynes, J. Phys. Chem. A 109 (2005) 8180 to 8186; +! K. Sendt, M. Jazbec, B.S. Haynes, Proc. Combust. Inst. 29 (2003) 2439-2446. +-17.86 80.56 +""", +) + +entry( + index = 42, + label = "HSSSOH", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {5,S} +4 S u0 p2 c0 {2,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.93988,0.0405696,-6.59919e-05,5.33283e-08,-1.67311e-11,-16302.9,14.9845], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.0809,0.00373388,-2.44411e-07,-6.13454e-10,1.6465e-13,-17835.6,-23.5332], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Zhou - K. Sendt, B.S. Haynes, J. Phys. Chem. A 109 (2005) 8180 to 8186; +K. Sendt, M. Jazbec, B.S. Haynes, Proc. Combust. Inst. 29 (2003) 2439-2446. +-28.04 82.12 +""", +) + +entry( + index = 43, + label = "H2S2O2", + molecule = +""" +1 O u0 p2 c0 {2,S} {5,S} +2 S u0 p1 c0 {1,S} {3,S} {4,D} +3 S u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.828112,0.0474478,-6.95648e-05,4.87812e-08,-1.32222e-11,-36928.8,22.9903], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.6213,0.00343806,-5.74448e-07,-3.13293e-10,1.00662e-13,-39104.8,-29.0177], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Zhou - K. Sendt, B.S. Haynes, J. Phys. Chem. A 109 (2005) 8180 to 8186; +K. Sendt, M. Jazbec, B.S. Haynes, Proc. Combust. Inst. 29 (2003) 2439-2446. +-69.74 77.82 +""", +) + +entry( + index = 44, + label = "HOCO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u1 p0 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.35681,0.00898413,-7.12206e-06,2.4573e-09,-1.42885e-13,-23787.2,14.3851], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.63651,0.00274146,-9.95898e-07,1.60387e-10,-9.16199e-15,-24440.1,2.54925], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CLR est L 7/88 +CLR est based on CO2 data and SANDIA +H298=-45.19 kcal/mol +S298= 60.00 cal/mol/K +""", +) + +entry( + index = 45, + label = "HOSOH", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.92,15.88,17.33,18.40,19.85,20.85,22.57],'cal/(mol*K)'), + H298 = (-75.31,'kcal/mol'), + S298 = (64.94,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +ALZ/GLA01 BOZ/R +""", +) + +entry( + index = 46, + label = "H2SO4", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 S u0 p0 c0 {1,D} {3,D} {4,S} {5,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {6,S} +5 O u0 p2 c0 {2,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.53388,0.0310348,-4.10422e-05,2.95752e-08,-8.81459e-12,-90545.9,3.93961], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.3355,0.00560829,-1.94574e-06,3.07136e-10,-1.8111e-14,-92108.7,-29.6094], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Burcat +""", +) + diff --git a/input/thermo/libraries/SulfurGlarborgMarshall.py b/input/thermo/libraries/SulfurGlarborgMarshall.py new file mode 100644 index 0000000000..53edfef895 --- /dev/null +++ b/input/thermo/libraries/SulfurGlarborgMarshall.py @@ -0,0 +1,928 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "SulfurGlarborgMarshall" +shortDesc = u"" +longDesc = u""" +OCS chemistry + +Taken from: +Oxidation of Reduced Sulfur Species: Carbonyl Sulfide +Peter Glarborg, Paul Marshall +International Journal of Chemical Kinetics, 45(7) (2013) 429-439 +DOI: 10.1002/kin.20778 +""" + +entry( + index = 1, + label = "Ar", + molecule = +""" +1 Ar u0 p4 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +BUR0302 L 6/88 +""", +) + +entry( + index = 2, + label = "H", + molecule = +""" +multiplicity 2 +1 H u1 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,0,0,0,0,25473.7,-0.446683], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,25473.7,-0.446683], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +BUR0302 L 6/94 +""", +) + +entry( + index = 3, + label = "H2", + molecule = +""" +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.29812,0.000824944,-8.14302e-07,-9.47543e-11,4.13487e-13,-1012.52,-3.29409], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.99142,0.000700064,-5.63383e-08,-9.23158e-12,1.58275e-15,-835.034,-1.35511], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +121286 +LI/DRY04 (v6.1) +""", +) + +entry( + index = 4, + label = "O", + molecule = +""" +multiplicity 3 +1 O u2 p2 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.94643,-0.00163817,2.42103e-06,-1.60284e-09,3.8907e-13,29147.6,2.96399], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.54206,-2.75506e-05,-3.1028e-09,4.55107e-12,-4.36805e-16,29230.8,4.92031], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +120186 +LI/DRY04 (v6.1) +""", +) + +entry( + index = 5, + label = "O2", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78246,-0.00299673,9.8473e-06,-9.6813e-09,3.24373e-12,-1063.94,3.65768], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.66096,0.000656366,-1.41149e-07,2.05798e-11,-1.29913e-15,-1215.98,3.41536], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +BUR0302 RUS 89 +""", +) + +entry( + index = 7, + label = "OH", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.12531,-0.00322545,6.52765e-06,-5.79854e-09,2.06237e-12,3346.31,-0.690433], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.86473,0.0010565,-2.59083e-07,3.05219e-11,-1.33196e-15,3683.63,5.70164], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +S 9/01 +LI/DRY04 (v6.1) +""", +) + +entry( + index = 8, + label = "H2O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.38684,0.00347498,-6.3547e-06,6.96858e-09,-2.50659e-12,-30208.1,2.59023], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.67215,0.00305629,-8.73026e-07,1.201e-10,-6.39162e-15,-29899.2,6.86282], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +20387 +LI/DRY04 (v6.1) +""", +) + +entry( + index = 9, + label = "HO2", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.3018,-0.00474912,2.11583e-05,-2.42764e-08,9.29225e-12,294.808,3.71666], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.01721,0.00223982,-6.33658e-07,1.14246e-10,-1.07909e-14,111.857,3.7851], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 5/89 +LI/DRY04 (v6.1) +""", +) + +entry( + index = 10, + label = "H2O2", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.38875,0.00656923,-1.48501e-07,-4.62581e-09,2.47151e-12,-17663.1,6.78536], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.57317,0.00433614,-1.47469e-06,2.3489e-10,-1.43165e-14,-18007,0.501137], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +120186 +LI/DRY04 (v6.1) +""", +) + +entry( + index = 11, + label = "CO", + molecule = +""" +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.57953,-0.000610354,1.01681e-06,9.07006e-10,-9.04424e-13,-14344.1,3.50841], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.04849,0.00135173,-4.85794e-07,7.88536e-11,-4.69807e-15,-14266.1,6.0171], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +BUR0302 RUS 79 +""", +) + +entry( + index = 12, + label = "CO2", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.35681,0.00898413,-7.12206e-06,2.4573e-09,-1.42885e-13,-48372,9.9009], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.63651,0.00274146,-9.95898e-07,1.60387e-10,-9.16199e-15,-49024.9,-1.9349], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +BUR0302 L 7/88 +""", +) + +entry( + index = 13, + label = "HOCO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u1 p0 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.35681,0.00898413,-7.12206e-06,2.4573e-09,-1.42885e-13,-23787.2,14.3851], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.63651,0.00274146,-9.95898e-07,1.60387e-10,-9.16199e-15,-24440.1,2.54925], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Hydroxyoxomethyl radical""", + longDesc = +u""" +CLR est L 7/88 +CLR est based on CO2 data and SANDIA +H298=-45.19 kcal/mol +S298= 60.00 cal/mol/K +""", +) + +entry( + index = 14, + label = "N2", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.53101,-0.000123661,-5.02999e-07,2.43531e-09,-1.40881e-12,-1046.98,2.96747], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.95258,0.0013969,-4.92632e-07,7.8601e-11,-4.60755e-15,-923.949,5.87189], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +BUR0302 G 8/02 +""", +) + +entry( + index = 15, + label = "S", + molecule = +""" +multiplicity 3 +1 S u2 p2 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.31726,0.00478018,-1.42083e-05,1.5657e-08,-5.96588e-12,32506.9,6.06242], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.87936,-0.00051105,2.53807e-07,-4.45455e-11,2.66717e-15,32501.4,3.98141], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +BUR0302 J 9/82 +""", +) + +entry( + index = 16, + label = "S2", + molecule = +""" +1 S u0 p2 c0 {2,D} +2 S u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.85858,0.00517584,-6.54934e-06,3.39986e-09,-4.01568e-13,14412.4,9.89128], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.98861,0.000557751,-5.01893e-08,-1.54703e-11,2.66618e-15,14198,4.49119], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Sulfur dimer (S=S)""", + longDesc = +u""" +BUR0302 J 9/77 +""", +) + +entry( + index = 17, + label = "SH", + molecule = +""" +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.68468,0.00324598,-1.28632e-05,1.6951e-08,-7.07587e-12,16040.6,2.01782], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.03153,0.00125805,-4.05526e-07,6.19651e-11,-3.50864e-15,16342.9,6.15027], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Mercapto radical (H-S*)""", + longDesc = +u""" +BUR0302 s06/01 +""", +) + +entry( + index = 18, + label = "H2S", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.11941,-0.00187716,8.2066e-06,-7.05942e-09,2.14058e-12,-3681.93,1.53458], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.97708,0.00360053,-1.23285e-06,1.96927e-10,-1.16773e-14,-3515.6,6.78683], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Hydrogen sulfide (H-S-H)""", + longDesc = +u""" +BUR0302 RUS 89 +""", +) + +entry( + index = 19, + label = "HS2", + molecule = +""" +multiplicity 2 +1 S u1 p1 c0 {2,D} {3,S} +2 S u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.96047,0.00858228,-1.0127e-05,6.35903e-09,-1.57679e-12,11393.9,11.436], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.79737,0.00203257,-7.46965e-07,1.22379e-10,-7.39991e-15,10950.5,2.29333], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""H-S=S""", + longDesc = +u""" +ALZ/GLA01 burc01 +""", +) + +entry( + index = 20, + label = "H2S2", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.09117,0.019422,-2.89395e-05,2.30251e-08,-7.20185e-12,639.069,13.5884], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.69403,0.00390495,-1.41886e-06,2.30688e-10,-1.38746e-14,-117.795,-3.7414], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +BUR0302 S 1/01 +""", +) + +entry( + index = 21, + label = "SO", + molecule = +""" +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.14902,0.00118393,2.57407e-06,-4.44434e-09,1.87352e-12,-404.076,8.31988], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.01429,0.000270228,8.28967e-08,-3.43237e-11,3.11214e-15,-710.52,3.49974], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Sulfur monoxide (triplet) (S=O) ground state""", + longDesc = +u""" +BUR0302 J 6/77 +""", +) + +entry( + index = 22, + label = "SO(S)", + molecule = +""" +1 S u0 p2 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.14902,0.00118393,2.57407e-06,-4.44434e-09,1.87352e-12,11020.2,7.23785], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.01429,0.000270228,8.28967e-08,-3.43237e-11,3.11214e-15,10713.7,2.4177], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Sulfur monoxide (singlet) (S=O) excited state""", + longDesc = +u""" +SO+deltaH +S298 = 50.89 cal/mol/K +""", +) + +entry( + index = 23, + label = "SO2", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.26653,0.00532379,6.84376e-07,-5.281e-09,2.55905e-12,-36908.1,9.66465], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.24514,0.00197042,-8.03758e-07,1.515e-10,-1.0558e-14,-37558.2,-1.07405], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Sulfur dioxide (O=S=O)""", + longDesc = +u""" +BUR0302 J 6/61 +""", +) + +entry( + index = 24, + label = "SO3", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 S u0 p0 c0 {1,D} {3,D} {4,D} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.57804,0.0145563,-9.17642e-06,-7.9203e-10,1.97095e-12,-48931.8,12.2651], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.07574,0.00317634,-1.35358e-06,2.56309e-10,-1.7936e-14,-50211.4,-11.1875], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""Sulfur trioxide (O=S(=O)=O)""", + longDesc = +u""" +BUR0302 J 9/65 +""", +) + +entry( + index = 25, + label = "HSO", + molecule = +""" +multiplicity 2 +1 S u1 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.41309,0.00321051,3.89607e-06,-8.19581e-09,3.77898e-12,-1755.5,8.65228], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.5416,0.00226485,-8.31521e-07,1.36148e-10,-8.2291e-15,-2160.86,2.33576], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""H-S*=O""", + longDesc = +u""" +BUR0302 T 4/93 +BURCAT +""", +) + +entry( + index = 26, + label = "HOS", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.69224,0.000445457,1.07859e-05,-1.59755e-08,6.88588e-12,-3700.68,7.3217], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.35443,0.00205499,-6.70839e-07,1.01192e-10,-5.76724e-15,-3989.56,3.23031], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""HO-S*""", + longDesc = +u""" +BUR0302 T 4/93 +""", +) + +entry( + index = 27, + label = "HSOH", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.56764,0.0113805,-5.86673e-06,-5.947e-10,8.74383e-13,-15571.3,11.7664], Tmin=(298,'K'), Tmax=(1500,'K')), + NASAPolynomial(coeffs=[2.56764,0.0113805,-5.86673e-06,-5.947e-10,8.74383e-13,-15571.3,11.7664], Tmin=(1500,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""HS-OH""", + longDesc = +u""" +ALZ/GLA01 BOZ/R +""", +) + +entry( + index = 28, + label = "HOSO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.61847,0.0211641,-2.66905e-05,1.62722e-08,-3.7779e-12,-30255.6,19.4773], Tmin=(298,'K'), Tmax=(1500,'K')), + NASAPolynomial(coeffs=[1.61847,0.0211641,-2.66905e-05,1.62722e-08,-3.7779e-12,-30255.6,19.4773], Tmin=(1500,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""HO-S*=O""", + longDesc = +u""" +DAG/GLA03 GOU/MAR99 +""", +) + +entry( + index = 29, + label = "HSO2", + molecule = +""" +multiplicity 2 +1 S u1 p0 c0 {2,S} {3,D} {4,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.56274,0.0206914,-2.31121e-05,1.26702e-08,-2.72742e-12,-18214.8,17.5568], Tmin=(298,'K'), Tmax=(1500,'K')), + NASAPolynomial(coeffs=[1.56274,0.0206914,-2.31121e-05,1.26702e-08,-2.72742e-12,-18214.8,17.5568], Tmin=(1500,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""H-S*(=O)=O""", + longDesc = +u""" +ALZ/GLA01 GOU/MAR99 +""", +) + +entry( + index = 30, + label = "H2SO", + molecule = +""" +1 S u0 p1 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.95805,0.00972652,6.84132e-07,-6.23437e-09,2.41666e-12,-6677.09,14.7835], Tmin=(298,'K'), Tmax=(1500,'K')), + NASAPolynomial(coeffs=[1.95805,0.00972652,6.84132e-07,-6.23437e-09,2.41666e-12,-6677.09,14.7835], Tmin=(1500,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""H2S=O""", + longDesc = +u""" +ALZ/GLA01 BOZ/R +""", +) + +entry( + index = 31, + label = "HOSOH", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.92,15.88,17.33,18.40,19.85,20.85,22.57],'cal/(mol*K)'), + H298 = (-75.31,'kcal/mol'), + S298 = (64.94,'cal/(mol*K)'), + ), + shortDesc = u"""HO-S-OH""", + longDesc = +u""" +ALZ/GLA01 BOZ/R +""", +) + +entry( + index = 32, + label = "HOSHO", + molecule = +""" +1 S u0 p1 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.19038,0.0256447,-2.66228e-05,1.34797e-08,-2.64746e-12,-33744.9,19.0955], Tmin=(298,'K'), Tmax=(1500,'K')), + NASAPolynomial(coeffs=[1.19038,0.0256447,-2.66228e-05,1.34797e-08,-2.64746e-12,-33744.9,19.0955], Tmin=(1500,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""HO-SH=O""", + longDesc = +u""" +ALZ/GLA01 BOZ/R +""", +) + +entry( + index = 33, + label = "HOSO2", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p0 c0 {1,S} {3,D} {5,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[7.62277,-0.00419909,3.52055e-05,-4.12715e-08,1.40007e-11,-46947.8,-7.80788], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.62277,-0.00419909,3.52055e-05,-4.12715e-08,1.40007e-11,-46947.8,-7.80788], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""HO-S*(=O)=O""", + longDesc = +u""" +leeds +""", +) + +entry( + index = 34, + label = "CS2", + molecule = +""" +1 S u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 S u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.17231,0.0181263,-3.0808e-05,2.65151e-08,-8.92802e-12,12806.4,11.9827], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.94905,0.00169288,-6.74334e-07,1.16461e-10,-6.37364e-15,12017.1,-6.17037], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +g 6/95 +Burcat 2006 +""", +) + +entry( + index = 35, + label = "CS", + molecule = +""" +1 S u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73125,-0.00309804,1.24828e-05,-1.41633e-08,5.33371e-12,32442.1,4.54855], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.7696,0.000730981,-2.42921e-07,2.88071e-11,-5.21956e-17,32249.9,3.42023], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +g11/01 +Burcat 2006 +""", +) + +entry( + index = 36, + label = "OCS", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 S u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.77199,0.0171487,-2.73082e-05,2.25553e-08,-7.34373e-12,-18132.9,13.681], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.37456,0.00210411,-7.76418e-07,1.29745e-10,-7.92408e-15,-18917.8,-3.78474], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +g 5/01 +Burcat 2006 +""", +) + +entry( + index = 37, + label = "OCS2", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 S u0 p1 c0 {2,D} {4,D} +4 S u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.82159,0.0213606,-2.95791e-05,1.99102e-08,-5.20419e-12,1538.63,12.3498], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.471,0.005314,-3.33568e-06,9.65541e-10,-1.05777e-13,881.198,-4.89421], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298.15,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1210 +MC Lin, pw +""", +) + +entry( + index = 38, + label = "S2O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 S u0 p1 c0 {1,D} {3,D} +3 S u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.89888,0.0115444,-1.46502e-05,9.19412e-09,-2.31495e-12,-8193.13,12.6536], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.69256,0.00142824,-3.95224e-07,-9.64671e-11,4.47355e-14,-8829.71,-1.14896], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +haynes +""", +) + diff --git a/input/thermo/libraries/SulfurGlarborgNS.py b/input/thermo/libraries/SulfurGlarborgNS.py new file mode 100644 index 0000000000..17bfda59bf --- /dev/null +++ b/input/thermo/libraries/SulfurGlarborgNS.py @@ -0,0 +1,105 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "SulfurGlarborgNS" +shortDesc = u"" +longDesc = u""" +Interactions between nitrogen and sulfur species in combustion + +Taken from: +Hidden interactions - Trace species governing combustion and emmision +Peter Glarborg +Proceedings of the Combustion Institute, 31 (2007) 77-98 +DOI: 10.1016/j.proci.2006.08.119 +""" + +entry( + index = 1, + label = "NS", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 S u0 p2 c0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([31.78,32.45,33.29,33.81,34.08,35.34,36.97],'J/(mol*K)'), + H298 = (278.0,'kJ/mol'), + S298 = (222.2,'J/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "SNO", + molecule = +""" +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([41.43,44.83,47.42,49.44,52.27,54.00,56.12],'J/(mol*K)'), + H298 = (176.0,'kJ/mol'), + S298 = (257.9,'J/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "NSO", + molecule = +""" +1 N u1 p1 c0 {2,D} +2 S u0 p1 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([42.70,46.11,48.85,50.92,53.56,55.04,56.70],'J/(mol*K)'), + H298 = (168.0,'kJ/mol'), + S298 = (262.6,'J/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "HSNO", + molecule = +""" +1 S u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([53.72,58.53,62.04,64.89,69.32,72.55,77.28],'J/(mol*K)'), + H298 = (94.0,'kJ/mol'), + S298 = (267.8,'J/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) +