diff --git a/input/kinetics/families/1,2_shiftS/groups.py b/input/kinetics/families/1,2_shiftS/groups.py index 8e0543623e..f67a57a9f4 100644 --- a/input/kinetics/families/1,2_shiftS/groups.py +++ b/input/kinetics/families/1,2_shiftS/groups.py @@ -1553,25 +1553,24 @@ L2: CJ-Ss L3: CdsJ-Ss L3: CsJ-Ss - L4: CsJ-SsHH - L4: CsJ-SsCsH - L4: CsJ-SsCsCs - L4: CsJ-SsSsH - L4: CsJ-SsSsSs - L4: CsJ-SsCsSs L4: CsJ-SsOneDe - L5: CsJ-SsOneDeH - L6: CsJ-SsCdH L5: CsJ-SsOneDeCs L6: CsJ-SsCdCs L5: CsJ-SsOneDeSs L6: CsJ-SsCdSs + L5: CsJ-SsOneDeH + L6: CsJ-SsCdH + L4: CsJ-SsSsSs + L4: CsJ-SsCsSs + L4: CsJ-SsCsCs + L4: CsJ-SsCsH + L4: CsJ-SsSsH + L4: CsJ-SsHH L2: SJ-Ss L1: C-Ss L2: Cb-Ss L2: Ct-Ss L2: Cds-Ss - L3: Cds-SsH L3: Cds-SsCs L3: Cds-SsCt L3: Cds-SsCb @@ -1580,8 +1579,8 @@ L3: Cds-SsSs L3: Cds-SsCd L3: Cds-SsC=S + L3: Cds-SsH L2: C=S-Ss - L3: C=S-SsH L3: C=S-SsCs L3: C=S-SsCt L3: C=S-SsCb @@ -1590,66 +1589,17 @@ L3: C=S-SsSs L3: C=S-SsCd L3: C=S-SsC=S + L3: C=S-SsH L2: Cs-Ss - L3: Cs-SsHHH - L3: Cs-SsCsHH - L3: Cs-SsCsCsH L3: Cs-SsCsCsCs - L3: Cs-SsOsHH - L3: Cs-SsOsCsH L3: Cs-SsOsCsCs - L3: Cs-SsOsOsH L3: Cs-SsOsOsCs L3: Cs-SsOsOsOs - L3: Cs-SsSsHH - L3: Cs-SsSsCsH L3: Cs-SsSsCsCs - L3: Cs-SsSsSsH L3: Cs-SsSsSsCs L3: Cs-SsSsSsSs - L3: Cs-SsOneDe - L4: Cs-SsOneDeHH - L5: Cs-SsCtHH - L5: Cs-SsCbHH - L5: Cs-SsCOHH - L5: Cs-SsCdHH - L5: Cs-SsC=SHH - L4: Cs-SsOneDeCsH - L5: Cs-SsCtCsH - L5: Cs-SsCbCsH - L5: Cs-SsCOCsH - L5: Cs-SsCdCsH - L5: Cs-SsC=SCsH - L4: Cs-SsOneDeOsH - L4: Cs-SsOneDeSsH - L4: Cs-SsOneDeCsCs - L5: Cs-SsCtCsCs - L5: Cs-SsCbCsCs - L5: Cs-SsCOCsCs - L5: Cs-SsCdCsCs - L5: Cs-SsC=SCsCs - L4: Cs-SsOneDeOsCs - L4: Cs-SsOneDeSsCs - L4: Cs-SsOneDeOsOs - L4: Cs-SsOneDeOsSs - L4: Cs-SsOneDeSsSs + L3: Cs-SsThreeDe L3: Cs-SsTwoDe - L4: Cs-SsTwoDeH - L5: Cs-SsCtCtH - L5: Cs-SsCtCbH - L5: Cs-SsCtCOH - L5: Cs-SsCbCbH - L5: Cs-SsCbCOH - L5: Cs-SsCOCOH - L5: Cs-SsCdCtH - L5: Cs-SsCdCbH - L5: Cs-SsCdCOH - L5: Cs-SsCtC=SH - L5: Cs-SsCbC=SH - L5: Cs-SsCOC=SH - L5: Cs-SsCdCdH - L5: Cs-SsCdC=SH - L5: Cs-SsC=SC=SH L4: Cs-SsTwoDeCs L5: Cs-SsCtCtCs L5: Cs-SsCtCbCs @@ -1668,7 +1618,58 @@ L5: Cs-SsC=SC=SCs L4: Cs-SsTwoDeOs L4: Cs-SsTwoDeSs - L3: Cs-SsThreeDe + L4: Cs-SsTwoDeH + L5: Cs-SsCtCtH + L5: Cs-SsCtCbH + L5: Cs-SsCtCOH + L5: Cs-SsCbCbH + L5: Cs-SsCbCOH + L5: Cs-SsCOCOH + L5: Cs-SsCdCtH + L5: Cs-SsCdCbH + L5: Cs-SsCdCOH + L5: Cs-SsCtC=SH + L5: Cs-SsCbC=SH + L5: Cs-SsCOC=SH + L5: Cs-SsCdCdH + L5: Cs-SsCdC=SH + L5: Cs-SsC=SC=SH + L3: Cs-SsOneDe + L4: Cs-SsOneDeCsCs + L5: Cs-SsCtCsCs + L5: Cs-SsCbCsCs + L5: Cs-SsCOCsCs + L5: Cs-SsCdCsCs + L5: Cs-SsC=SCsCs + L4: Cs-SsOneDeOsCs + L4: Cs-SsOneDeSsCs + L4: Cs-SsOneDeOsOs + L4: Cs-SsOneDeOsSs + L4: Cs-SsOneDeSsSs + L4: Cs-SsOneDeOsH + L4: Cs-SsOneDeSsH + L4: Cs-SsOneDeCsH + L5: Cs-SsCtCsH + L5: Cs-SsCbCsH + L5: Cs-SsCOCsH + L5: Cs-SsCdCsH + L5: Cs-SsC=SCsH + L4: Cs-SsOneDeHH + L5: Cs-SsCtHH + L5: Cs-SsCbHH + L5: Cs-SsCOHH + L5: Cs-SsCdHH + L5: Cs-SsC=SHH + L3: Cs-SsCsCsH + L3: Cs-SsOsOsH + L3: Cs-SsOsCsH + L3: Cs-SsSsSsH + L3: Cs-SsSsCsH + L3: Cs-SsOsHH + L3: Cs-SsCsHH + L3: Cs-SsSsHH + L3: Cs-SsHHH + """ ) diff --git a/input/kinetics/families/Birad_recombination/groups.py b/input/kinetics/families/Birad_recombination/groups.py index 1e11688c41..4b38724f8e 100644 --- a/input/kinetics/families/Birad_recombination/groups.py +++ b/input/kinetics/families/Birad_recombination/groups.py @@ -432,7 +432,7 @@ ) entry( - index = 28, + index = 82, label = "O_rad", group = """ @@ -442,7 +442,7 @@ ) entry( - index = 29, + index = 83, label = "S_rad", group = """ @@ -451,50 +451,6 @@ kinetics = None, ) -entry( - index = 30, - label = "Cd_rad_out", - group = -""" -1 *1 C u1 {2,D} -2 [C,O,S] u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 31, - label = "Cd_rad_out_C", - group = -""" -1 *1 C u1 {2,D} -2 C u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 32, - label = "Cd_rad_out_O", - group = -""" -1 *1 C u1 {2,D} -2 O u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 33, - label = "Cd_rad_out_S", - group = -""" -1 *1 C u1 {2,D} -2 S u0 {1,D} -""", - kinetics = None, -) - entry( index = 34, label = "Cdsingle_rad_out", @@ -763,50 +719,6 @@ kinetics = None, ) -entry( - index = 57, - label = "Cdpri_rad_out", - group = -""" -1 *2 C u1 {2,D} -2 [C,O,S] u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 58, - label = "Cdpri_rad_out_C", - group = -""" -1 *2 C u1 {2,D} -2 C u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 59, - label = "Cdpri_rad_out_O", - group = -""" -1 *2 C u1 {2,D} -2 O u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 60, - label = "Cdpri_rad_out_S", - group = -""" -1 *2 C u1 {2,D} -2 S u0 {1,D} -""", - kinetics = None, -) - entry( index = 61, label = "Cdsinglepri_rad_out", @@ -1088,21 +1000,11 @@ L1: Y_rad_out L2: O_rad L2: S_rad - L2: Cd_rad_out - L3: Cd_rad_out_C - L3: Cd_rad_out_O - L3: Cd_rad_out_S L2: Cdsingle_rad_out - L3: CdsingleH_rad_out - L3: CdsingleND_rad_out L3: CdsingleDe_rad_out + L3: CdsingleND_rad_out + L3: CdsingleH_rad_out L2: C_rad_out_single - L3: C_rad_out_2H - L3: C_rad_out_1H - L4: C_rad_out_H/NonDeC - L4: C_rad_out_H/NonDeO - L4: C_rad_out_H/NonDeS - L4: C_rad_out_H/OneDe L3: C_rad_out_noH L4: C_rad_out_NonDe L5: C_rad_out_Cs2 @@ -1113,24 +1015,20 @@ L5: C_rad_out_OneDe/O L5: C_rad_out_OneDe/S L4: C_rad_out_TwoDe + L3: C_rad_out_1H + L4: C_rad_out_H/NonDeC + L4: C_rad_out_H/NonDeO + L4: C_rad_out_H/NonDeS + L4: C_rad_out_H/OneDe + L3: C_rad_out_2H L1: Ypri_rad_out L2: Opri_rad L2: Spri_rad - L2: Cdpri_rad_out - L3: Cdpri_rad_out_C - L3: Cdpri_rad_out_O - L3: Cdpri_rad_out_S L2: Cdsinglepri_rad_out L3: CdsinglepriH_rad_out L3: CdsinglepriND_rad_out L3: CdsinglepriDe_rad_out L2: Cpri_rad_out_single - L3: Cpri_rad_out_2H - L3: Cpri_rad_out_1H - L4: Cpri_rad_out_H/NonDeC - L4: Cpri_rad_out_H/NonDeO - L4: Cpri_rad_out_H/NonDeS - L4: Cpri_rad_out_H/OneDe L3: Cpri_rad_out_noH L4: Cpri_rad_out_NonDe L5: Cpri_rad_out_Cs2 @@ -1141,6 +1039,12 @@ L5: Cpri_rad_out_OneDe/O L5: Cpri_rad_out_OneDe/S L4: Cpri_rad_out_TwoDe + L3: Cpri_rad_out_1H + L4: Cpri_rad_out_H/NonDeC + L4: Cpri_rad_out_H/NonDeO + L4: Cpri_rad_out_H/NonDeS + L4: Cpri_rad_out_H/OneDe + L3: Cpri_rad_out_2H """ ) diff --git a/input/kinetics/families/Cyclic_Ether_Formation/groups.py b/input/kinetics/families/Cyclic_Ether_Formation/groups.py index a434656640..c4e80ad263 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/groups.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/groups.py @@ -408,6 +408,17 @@ 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", @@ -485,17 +496,6 @@ kinetics = None, ) -entry( - index = 59, - label = "Cd_rad_out", - group = -""" -1 *1 Cd u1 {2,D} -2 Cd u0 {1,D} -""", - kinetics = None, -) - entry( index = 60, label = "Cs_rad_intra", @@ -761,6 +761,7 @@ L3: R5OO_SDSD L3: R5OO_DSDS L1: Y_rad_intra + L2: Cd_rad_out L2: Cd_rad_in L3: Cd_pri_rad_in L3: Cd_sec_rad_in @@ -768,14 +769,7 @@ L4: Cd_rad_in/NonDeO L4: Cd_rad_in/NonDeN L4: Cd_rad_in/OneDe - L2: Cd_rad_out L2: Cs_rad_intra - L3: C_pri_rad_intra - L3: C_sec_rad_intra - L4: C_rad/H/NonDeC_intra - L4: C_rad/H/NonDeO_intra - L4: C_rad/H/NonDeN_intra - L4: C_rad/H/OneDe_intra L3: C_ter_rad_intra L4: C_rad/NonDeC_intra L5: C_rad/Cs3_intra @@ -784,6 +778,12 @@ 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: OO_intra L2: OOJ diff --git a/input/kinetics/families/Cyclic_Ether_Formation/groups_OLD.py b/input/kinetics/families/Cyclic_Ether_Formation/groups_OLD.py deleted file mode 100644 index 8af8777388..0000000000 --- a/input/kinetics/families/Cyclic_Ether_Formation/groups_OLD.py +++ /dev/null @@ -1,1319 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Cyclic_Ether_Formation/groups" -shortDesc = u"" -longDesc = u""" - -""" - -template(reactants=["RnOO"], products=["RO", "OR"], ownReverse=False) - -reverse = "OH+CyclicEther_Form_Alkyl-hydroperoxyl" - -recipe(actions=[ - ['BREAK_BOND', '*2', 'S', '*3'], - ['FORM_BOND', '*1', 'S', '*2'], - ['GAIN_RADICAL', '*3', '1'], - ['LOSE_RADICAL', '*1', '1'], -]) - -entry( - index = 1, - label = "RnOO", - group = "OR{R2OO, R3OO, R4OO, R5OO}", - kinetics = None, -) - -entry( - index = 2, - label = "Y_rad_intra", - group = -""" -1 *1 R!H u1 -""", - kinetics = None, -) - -entry( - index = 3, - label = "R2OO", - group = "OR{R2OOH, R2OOR, R2OOJ}", - kinetics = None, -) - -entry( - index = 4, - label = "R2OOJ", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u1 {3,S} -""", - kinetics = None, -) - -entry( - index = 5, - label = "R2OOJ_S", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u1 {3,S} -""", - kinetics = None, -) - -entry( - index = 6, - label = "R2OOH", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 7, - label = "R2OOH_S", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 5, - label = "R2OOH_SCO", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 CO u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 6, - label = "R2OOH_D", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 7, - label = "R2OOR", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 R!H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 8, - label = "R2OOR_S", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 R!H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 9, - label = "R2OOR_SCO", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 CO u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 R!H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 10, - label = "R2OOR_D", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 O u0 {2,S} {4,S} -4 *3 O u0 {3,S} {5,S} -5 R!H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 14, - label = "R3OO", - group = "OR{R3OOH, R3OOR, R3OOJ}", - kinetics = None, -) - -entry( - index = 15, - label = "R3OOJ", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u1 {4,S} -""", - kinetics = None, -) - -entry( - index = 16, - label = "R3OOH", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 17, - label = "R3OOH_SS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 13, - label = "R3OOH_SSCO", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *5 CO u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 14, - label = "R3OOH_SD", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 15, - label = "R3OOH_DS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 16, - label = "R3OOR", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 R!H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 17, - label = "R3OOR_SS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 R!H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 18, - label = "R3OOR_SSCO", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *5 CO u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 R!H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 19, - label = "R3OOR_SD", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 R!H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 20, - label = "R3OOR_DS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 O u0 {3,S} {5,S} -5 *3 O u0 {4,S} {6,S} -6 R!H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 26, - label = "R4OO", - group = "OR{R4OOH, R4OOR, R4OOJ}", - kinetics = None, -) - -entry( - index = 27, - label = "R4OOJ", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 *6 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} -4 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u1 {5,S} -""", - kinetics = None, -) - -entry( - index = 28, - label = "R4OOH", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 *6 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} -4 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 29, - label = "R4OOH_SSS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 23, - label = "R4OOH_SSSCO", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 [Cd,Cs] u0 {2,S} {4,S} -4 *5 CO u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 24, - label = "R4OOH_SSD", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *5 Cd u0 {3,D} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 25, - label = "R4OOH_SDS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *6 Cd u0 {2,D} {4,S} -4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 26, - label = "R4OOH_DSS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 27, - label = "R4OOH_DSD", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *5 Cd u0 {3,D} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 28, - label = "R4OOR", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 *6 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} -4 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 R!H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 29, - label = "R4OOR_SSS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 R!H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 30, - label = "R4OOR_SSSCO", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 [Cd,Cs] u0 {2,S} {4,S} -4 *5 CO u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 R!H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 31, - label = "R4OOR_SSD", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *5 Cd u0 {3,D} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 R!H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 32, - label = "R4OOR_SDS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *6 Cd u0 {2,D} {4,S} -4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 R!H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 33, - label = "R4OOR_DSS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 R!H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 34, - label = "R4OOR_DSD", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *5 Cd u0 {3,D} {5,S} -5 *2 O u0 {4,S} {6,S} -6 *3 O u0 {5,S} {7,S} -7 R!H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 42, - label = "R5OO", - group = "OR{R5OOH, R5OOR, R5OOJ}", - kinetics = None, -) - -entry( - index = 43, - label = "R5OOJ", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 *6 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} -4 *7 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,[S,D]} -5 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {4,[S,D]} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u1 {6,S} -""", - kinetics = None, -) - -entry( - index = 44, - label = "R5OOH", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 *6 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} -4 *7 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,[S,D]} -5 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {4,[S,D]} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 45, - label = "R5OOH_SSSS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 37, - label = "R5OOH_SSSSCO", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 [Cd,Cs] u0 {2,S} {4,S} -4 *7 [Cd,Cs] u0 {3,S} {5,S} -5 *5 CO u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 38, - label = "R5OOH_SSSD", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *7 Cd u0 {3,S} {5,D} -5 *5 Cd u0 {4,D} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 39, - label = "R5OOH_SSDS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *7 Cd u0 {3,D} {5,S} -5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 40, - label = "R5OOH_SDSS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *6 Cd u0 {2,D} {4,S} -4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 41, - label = "R5OOH_DSSS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 42, - label = "R5OOH_SDSD", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *6 Cd u0 {2,D} {4,S} -4 *7 Cd u0 {3,S} {5,D} -5 *5 Cd u0 {4,D} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 43, - label = "R5OOH_DSDS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *7 Cd u0 {3,D} {5,S} -5 *5 Cd u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 44, - label = "R5OOR", - group = -""" -1 *1 [CO,Cd,Cs,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [CO,Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 *6 [CO,Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} -4 *7 [CO,Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,[S,D]} -5 *5 [CO,Cd,Cs,Sid,Sis,N] u0 {4,[S,D]} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 45, - label = "R5OOR_SSSS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 46, - label = "R5OOR_SSSSCO", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 [Cd,Cs] u0 {2,S} {4,S} -4 *7 [Cd,Cs] u0 {3,S} {5,S} -5 *5 CO u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 47, - label = "R5OOR_SSSD", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *7 Cd u0 {3,S} {5,D} -5 *5 Cd u0 {4,D} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 48, - label = "R5OOR_SSDS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *7 Cd u0 {3,D} {5,S} -5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 49, - label = "R5OOR_SDSS", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *6 Cd u0 {2,D} {4,S} -4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 50, - label = "R5OOR_DSSS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 51, - label = "R5OOR_SDSD", - group = -""" -1 *1 [Cd,Cs] u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *6 Cd u0 {2,D} {4,S} -4 *7 Cd u0 {3,S} {5,D} -5 *5 Cd u0 {4,D} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 52, - label = "R5OOR_DSDS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *7 Cd u0 {3,D} {5,S} -5 *5 Cd u0 {4,S} {6,S} -6 *2 O u0 {5,S} {7,S} -7 *3 O u0 {6,S} {8,S} -8 R!H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 53, - label = "Cd_rad_in", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 54, - label = "Cd_pri_rad_in", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 55, - label = "Cd_sec_rad_in", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 56, - label = "Cd_rad_in/NonDeC", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 57, - label = "Cd_rad_in/NonDeO", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 O u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 75, - label = "Cd_rad_in/NonDeN", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 N3s u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 58, - label = "Cd_rad_in/OneDe", - group = -""" -1 *1 C u1 {2,D} {3,S} -2 *4 C u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 59, - label = "Cd_rad_out", - group = -""" -1 *1 C u1 {2,S} {3,D} -2 *4 C u0 {1,S} -3 Cd u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 60, - label = "Cs_rad_intra", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 61, - label = "C_pri_rad_intra", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 *4 C u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 62, - label = "C_sec_rad_intra", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 *4 C u0 {1,S} -4 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 63, - label = "C_rad/H/NonDeC_intra", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 *4 C u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 64, - label = "C_rad/H/NonDeO_intra", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 *4 C u0 {1,S} -4 O u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 76, - label = "C_rad/H/NonDeN_intra", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 *4 C u0 {1,S} -4 N3s u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 65, - label = "C_rad/H/OneDe_intra", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 *4 C u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 66, - label = "C_ter_rad_intra", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 67, - label = "C_rad/NonDeC_intra", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 68, - label = "C_rad/Cs3_intra", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 69, - label = "C_rad/NDMustO_intra", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 *4 C u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 70, - label = "C_rad/OneDe_intra", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 *4 C u0 {1,S} -4 [Cs,O] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 71, - label = "C_rad/Cs2_intra", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 *4 C u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 72, - label = "C_rad/ODMustO_intra", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 *4 C u0 {1,S} -4 O u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 73, - label = "C_rad/TwoDe_intra", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 *4 C u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 74, - label = "N_rad", - group = -""" -1 *1 N u1 -""", - kinetics = None, -) - -tree( -""" -L1: RnOO - L2: R2OO - L3: R2OOJ - L4: R2OOJ_S - L3: R2OOH - L4: R2OOH_S - L4: R2OOH_SCO - L4: R2OOH_D - L3: R2OOR - L4: R2OOR_S - L4: R2OOR_SCO - L4: R2OOR_D - L2: R3OO - L3: R3OOJ - L3: R3OOH - L4: R3OOH_SS - L5: R3OOH_SSCO - L4: R3OOH_SD - L4: R3OOH_DS - L3: R3OOR - L4: R3OOR_SS - L5: R3OOR_SSCO - L4: R3OOR_SD - L4: R3OOR_DS - L2: R4OO - L3: R4OOJ - L3: R4OOH - L4: R4OOH_SSS - L5: R4OOH_SSSCO - L4: R4OOH_SSD - L4: R4OOH_SDS - L4: R4OOH_DSS - L4: R4OOH_DSD - L3: R4OOR - L4: R4OOR_SSS - L5: R4OOR_SSSCO - L4: R4OOR_SSD - L4: R4OOR_SDS - L4: R4OOR_DSS - L4: R4OOR_DSD - L2: R5OO - L3: R5OOJ - L3: R5OOH - L4: R5OOH_SSSS - L5: R5OOH_SSSSCO - L4: R5OOH_SSSD - L4: R5OOH_SSDS - L4: R5OOH_SDSS - L4: R5OOH_DSSS - L4: R5OOH_SDSD - L4: R5OOH_DSDS - L3: R5OOR - L4: R5OOR_SSSS - L5: R5OOR_SSSSCO - L4: R5OOR_SSSD - L4: R5OOR_SSDS - L4: R5OOR_SDSS - L4: R5OOR_DSSS - L4: R5OOR_SDSD - L4: R5OOR_DSDS -L1: Y_rad_intra - L2: Cd_rad_in - L3: Cd_pri_rad_in - L3: Cd_sec_rad_in - L4: Cd_rad_in/NonDeC - L4: Cd_rad_in/NonDeO - L4: Cd_rad_in/NonDeN - L4: Cd_rad_in/OneDe - L2: Cd_rad_out - L2: Cs_rad_intra - L3: C_pri_rad_intra - L3: C_sec_rad_intra - L4: C_rad/H/NonDeC_intra - L4: C_rad/H/NonDeO_intra - L4: C_rad/H/NonDeN_intra - L4: C_rad/H/OneDe_intra - L3: C_ter_rad_intra - L4: C_rad/NonDeC_intra - L5: C_rad/Cs3_intra - L5: C_rad/NDMustO_intra - L4: C_rad/OneDe_intra - L5: C_rad/Cs2_intra - L5: C_rad/ODMustO_intra - L4: C_rad/TwoDe_intra - L2: N_rad -""" -) - diff --git a/input/kinetics/families/Cyclic_Ether_Formation/rules_old.py b/input/kinetics/families/Cyclic_Ether_Formation/rules_old.py deleted file mode 100644 index bc48831eda..0000000000 --- a/input/kinetics/families/Cyclic_Ether_Formation/rules_old.py +++ /dev/null @@ -1,577 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Cyclic_Ether_Formation/rules" -shortDesc = u"" -longDesc = u""" - -""" -entry( - index = 812, - label = "RnOO;Y_rad_intra", - kinetics = ArrheniusEP( - A = (1e+11, 's^-1'), - n = 0, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, -) - -entry( - index = 813, - label = "R2OOH_S;C_pri_rad_intra", - kinetics = ArrheniusEP( - A = (3.98e+12, 's^-1', '*|/', 1.2), - n = 0, - alpha = (1.3, '', '+|-', 0.3), - E0 = (37, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 813, - label = "R2OOR_S;C_pri_rad_intra", - kinetics = ArrheniusEP( - A = (3.98e+12, 's^-1', '*|/', 1.2), - n = 0, - alpha = (1.3, '', '+|-', 0.3), - E0 = (37, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 814, - label = "R2OOH_S;C_sec_rad_intra", - kinetics = ArrheniusEP( - A = (1.38e+12, 's^-1', '*|/', 1.2), - n = 0, - alpha = (1.3, '', '+|-', 0.3), - E0 = (37, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 814, - label = "R2OOR_S;C_sec_rad_intra", - kinetics = ArrheniusEP( - A = (1.38e+12, 's^-1', '*|/', 1.2), - n = 0, - alpha = (1.3, '', '+|-', 0.3), - E0 = (37, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 815, - label = "R2OOR_S;C_ter_rad_intra", - kinetics = ArrheniusEP( - A = (3.09e+12, 's^-1', '*|/', 1.2), - n = 0, - alpha = (1.3, '', '+|-', 0.3), - E0 = (37, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 815, - label = "R2OOH_S;C_ter_rad_intra", - kinetics = ArrheniusEP( - A = (3.09e+12, 's^-1', '*|/', 1.2), - n = 0, - alpha = (1.3, '', '+|-', 0.3), - E0 = (37, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 816, - label = "R3OOH_SS;C_pri_rad_intra", - kinetics = ArrheniusEP( - A = (4.47e+11, 's^-1', '*|/', 1.74), - n = 0, - alpha = (1, '', '+|-', 0.1), - E0 = (38.2, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 816, - label = "R3OOR_SS;C_pri_rad_intra", - kinetics = ArrheniusEP( - A = (4.47e+11, 's^-1', '*|/', 1.74), - n = 0, - alpha = (1, '', '+|-', 0.1), - E0 = (38.2, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 817, - label = "R3OOH_SS;C_sec_rad_intra", - kinetics = ArrheniusEP( - A = (2.04e+11, 's^-1', '*|/', 1.74), - n = 0, - alpha = (1, '', '+|-', 0.1), - E0 = (38.2, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 817, - label = "R3OOR_SS;C_sec_rad_intra", - kinetics = ArrheniusEP( - A = (2.04e+11, 's^-1', '*|/', 1.74), - n = 0, - alpha = (1, '', '+|-', 0.1), - E0 = (38.2, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 818, - label = "R3OOR_SS;C_ter_rad_intra", - kinetics = ArrheniusEP( - A = (3.31e+11, 's^-1', '*|/', 1.74), - n = 0, - alpha = (1, '', '+|-', 0.1), - E0 = (38.2, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 818, - label = "R3OOH_SS;C_ter_rad_intra", - kinetics = ArrheniusEP( - A = (3.31e+11, 's^-1', '*|/', 1.74), - n = 0, - alpha = (1, '', '+|-', 0.1), - E0 = (38.2, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 819, - label = "R4OOR_SSS;C_pri_rad_intra", - kinetics = ArrheniusEP( - A = (5.13e+10, 's^-1', '*|/', 1.41), - n = 0, - alpha = 0, - E0 = (14.8, 'kcal/mol', '+|-', 2), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 819, - label = "R4OOH_SSS;C_pri_rad_intra", - kinetics = ArrheniusEP( - A = (5.13e+10, 's^-1', '*|/', 1.41), - n = 0, - alpha = 0, - E0 = (14.8, 'kcal/mol', '+|-', 2), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 820, - label = "R4OOR_SSS;C_sec_rad_intra", - kinetics = ArrheniusEP( - A = (3.63e+10, 's^-1', '*|/', 1.41), - n = 0, - alpha = 0, - E0 = (13, 'kcal/mol', '+|-', 2.5), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 820, - label = "R4OOH_SSS;C_sec_rad_intra", - kinetics = ArrheniusEP( - A = (3.63e+10, 's^-1', '*|/', 1.41), - n = 0, - alpha = 0, - E0 = (13, 'kcal/mol', '+|-', 2.5), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 821, - label = "R4OOR_SSS;C_ter_rad_intra", - kinetics = ArrheniusEP( - A = (2.57e+10, 's^-1', '*|/', 1.41), - n = 0, - alpha = 0, - E0 = (11.5, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 821, - label = "R4OOH_SSS;C_ter_rad_intra", - kinetics = ArrheniusEP( - A = (2.57e+10, 's^-1', '*|/', 1.41), - n = 0, - alpha = 0, - E0 = (11.5, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 822, - label = "R2OOR_S;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (6e+11, 's^-1'), - n = 0, - alpha = 0, - E0 = (22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 822, - label = "R2OOH_S;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (6e+11, 's^-1'), - n = 0, - alpha = 0, - E0 = (22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 823, - label = "R3OOR_SS;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (7.5e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (15.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 823, - label = "R3OOH_SS;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (7.5e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (15.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 824, - label = "R4OOR_SSS;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (9.38e+09, 's^-1'), - n = 0, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 824, - label = "R4OOH_SSS;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (9.38e+09, 's^-1'), - n = 0, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 825, - label = "R5OOH_SSSS;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (1.17e+09, 's^-1'), - n = 0, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 825, - label = "R5OOR_SSSS;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (1.17e+09, 's^-1'), - n = 0, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 826, - label = "R5OOR_SSSSCO;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (1.27e+08, 's^-1'), - n = 0.77, - alpha = 0, - E0 = (18.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", -) - -entry( - index = 826, - label = "R5OOH_SSSSCO;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (1.27e+08, 's^-1'), - n = 0.77, - alpha = 0, - E0 = (18.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", -) - -entry( - index = 827, - label = "R2OOR_SCO;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (6.92e+15, 's^-1'), - n = -0.53, - alpha = 0, - E0 = (24.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", -) - -entry( - index = 827, - label = "R2OOH_SCO;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (6.92e+15, 's^-1'), - n = -0.53, - alpha = 0, - E0 = (24.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", -) - -entry( - index = 828, - label = "R4OOR_SSSCO;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (1.27e+08, 's^-1'), - n = 0.77, - alpha = 0, - E0 = (18.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Estimate (Same as 5 memebered ring)""", -) - -entry( - index = 828, - label = "R4OOH_SSSCO;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (1.27e+08, 's^-1'), - n = 0.77, - alpha = 0, - E0 = (18.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Estimate (Same as 5 memebered ring)""", -) - -entry( - index = 829, - label = "R3OOH_SSCO;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (1.27e+08, 's^-1'), - n = 0.77, - alpha = 0, - E0 = (18.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Estimate (Same as 5 memebered ring)""", -) - -entry( - index = 829, - label = "R3OOR_SSCO;Cs_rad_intra", - kinetics = ArrheniusEP( - A = (1.27e+08, 's^-1'), - n = 0.77, - alpha = 0, - E0 = (18.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Estimate (Same as 5 memebered ring)""", -) - -entry( - index = 830, - label = "R2OOJ_S;C_pri_rad_intra", - kinetics = ArrheniusEP( - A = (1.62e+09, 's^-1'), - n = 1.1, - alpha = 0, - E0 = (31.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - -entry( - index = 831, - label = "R2OOJ_S;C_pri_rad_intra", - kinetics = ArrheniusEP( - A = (1.61e+09, 's^-1'), - n = 1.09, - alpha = 0, - E0 = (29.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - -entry( - index = 832, - label = "R2OOJ_S;C_rad/H/NonDeC_intra", - kinetics = ArrheniusEP( - A = (3.27e+09, 's^-1'), - n = 1.06, - alpha = 0, - E0 = (31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - diff --git a/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py index aa2ffbb751..d788ff9b8b 100644 --- a/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py @@ -1188,50 +1188,14 @@ kinetics = None, ) -entry( - index = 190, - label = "radadd_intra_cdsingleH", - group = -""" -1 *1 Cd u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 191, - 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} -""", - kinetics = None, -) - -entry( - index = 192, - 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} -""", - kinetics = None, -) - entry( index = 193, label = "radadd_intra_cddouble", group = """ -1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 Cd u0 {1,D} +1 *1 Cd u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 R!H u0 {1,D} """, kinetics = None, ) @@ -1253,9 +1217,8 @@ label = "radadd_intra_Ct", group = """ -1 *1 Ct u0 {2,S} {3,T} +1 *1 Ct u0 {2,S} 2 *4 H u0 {1,S} -3 Ct u0 {1,T} """, kinetics = None, ) @@ -1279,8 +1242,8 @@ L2: R6 L3: R6_RSR L4: R6_SSR - L5: R6_SSS L5: R6_SSM + L5: R6_SSS L4: R6_DSR L5: R6_DSS L5: R6_DSM @@ -1326,23 +1289,20 @@ L3: R7_SBBS L1: multiplebond_intra L2: doublebond_intra_2H - L3: doublebond_intra_2H_pri - L3: doublebond_intra_2H_secNd L3: doublebond_intra_2H_secDe + L3: doublebond_intra_2H_secNd + L3: doublebond_intra_2H_pri L1: radadd_intra L2: radadd_intra_cs - L3: radadd_intra_cs2H - L4: radadd_intra_csHHNd - L4: radadd_intra_csHHDe L3: radadd_intra_csNdNd L3: radadd_intra_csNdDe L3: radadd_intra_csDeDe + L3: radadd_intra_cs2H + L4: radadd_intra_csHHNd + L4: radadd_intra_csHHDe L2: radadd_intra_O L2: radadd_intra_Cb L2: radadd_intra_cdsingle - L3: radadd_intra_cdsingleH - L3: radadd_intra_cdsingleNd - L3: radadd_intra_cdsingleDe L2: radadd_intra_cddouble L2: radadd_intra_CO L2: radadd_intra_Ct diff --git a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py index ffbaebd0a4..f7739add4d 100644 --- a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py @@ -43,7 +43,8 @@ label = "radadd_intra", group = """ -1 *1 R!H u0 +1 *1 R!H u0 {2,S} +2 *4 H u0 {1,S} """, kinetics = None, ) @@ -1151,7 +1152,8 @@ label = "radadd_intra_cs", group = """ -1 *1 Cs u0 +1 *1 Cs u0 {2,S} +2 *4 H u0 {1,S} """, kinetics = None, ) @@ -1162,7 +1164,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} -2 H u0 {1,S} +2 *4 H u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -1174,7 +1176,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 *4 H u0 {1,S} 3 [Cs,O] u0 {1,S} 4 H u0 {1,S} """, @@ -1187,7 +1189,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 *4 H u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 H u0 {1,S} """, @@ -1200,7 +1202,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 *4 H u0 {1,S} 3 [Cs,O] u0 {1,S} 4 [Cs,O] u0 {1,S} """, @@ -1213,7 +1215,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 *4 H u0 {1,S} 3 [Cs,O] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} """, @@ -1226,7 +1228,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 *4 H u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} """, @@ -1238,7 +1240,8 @@ label = "radadd_intra_O", group = """ -1 *1 O u0 +1 *1 O u0 {2,S} +2 *4 H u0 {1,S} """, kinetics = None, ) @@ -1248,7 +1251,8 @@ label = "radadd_intra_Cb", group = """ -1 *1 Cb u0 +1 *1 Cb u0 {2,S} +2 *4 H u0 {1,S} """, kinetics = None, ) @@ -1259,7 +1263,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 H u0 {1,S} +2 *4 H u0 {1,S} 3 R u0 {1,S} """, kinetics = None, @@ -1271,7 +1275,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 H u0 {1,S} +2 *4 H u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -1283,7 +1287,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 H u0 {1,S} +2 *4 H u0 {1,S} 3 [Cs,O] u0 {1,S} """, kinetics = None, @@ -1295,7 +1299,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 H u0 {1,S} +2 *4 H u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, @@ -1306,9 +1310,9 @@ label = "radadd_intra_cddouble", group = """ -1 *1 Cd u0 {2,S} {3,D} -2 H u0 {1,S} -3 Cd u0 {1,D} +1 *1 Cd u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 R!H u0 {1,D} """, kinetics = None, ) @@ -1319,7 +1323,7 @@ group = """ 1 *1 CO u0 {2,S} {3,D} -2 H u0 {1,S} +2 *4 H u0 {1,S} 3 O u0 {1,D} """, kinetics = None, @@ -1330,9 +1334,8 @@ label = "radadd_intra_Ct", group = """ -1 *1 Ct u0 {2,S} {3,T} -2 H u0 {1,S} -3 Ct u0 {1,T} +1 *1 Ct u0 {2,S} +2 *4 H u0 {1,S} """, kinetics = None, ) @@ -1356,8 +1359,8 @@ L2: R6 L3: R6_RSR L4: R6_SSR - L5: R6_SSS L5: R6_SSM + L5: R6_SSS L4: R6_DSR L5: R6_DSS L5: R6_DSM @@ -1404,23 +1407,23 @@ L1: multiplebond_intra L2: doublebond_intra L3: doublebond_intra_2H - L4: doublebond_intra_2H_pri - L4: doublebond_intra_2H_secNd L4: doublebond_intra_2H_secDe + L4: doublebond_intra_2H_secNd + L4: doublebond_intra_2H_pri L2: triplebond_intra L3: triplebond_intra_H L2: double_bond_intra - L3: double_bond_intra_H - L3: double_bond_intra_Nd L3: double_bond_intra_De + L3: double_bond_intra_Nd + L3: double_bond_intra_H L1: radadd_intra L2: radadd_intra_cs - L3: radadd_intra_cs2H - L4: radadd_intra_csHHNd - L4: radadd_intra_csHHDe L3: radadd_intra_csNdNd L3: radadd_intra_csNdDe L3: radadd_intra_csDeDe + L3: radadd_intra_cs2H + L4: radadd_intra_csHHNd + L4: radadd_intra_csHHDe L2: radadd_intra_O L2: radadd_intra_Cb L2: radadd_intra_cdsingle diff --git a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py index abd6f77047..16589ba31a 100644 --- a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py @@ -1641,8 +1641,7 @@ label = "radadd_intra_Ct", group = """ -1 *1 Ct u1 {2,T} -2 Ct u0 {1,T} +1 *1 Ct u1 """, kinetics = None, ) @@ -1713,50 +1712,50 @@ L3: R7_SBBS L1: multiplebond_intra L2: doublebond_intra - L3: doublebond_intra_2H - L4: doublebond_intra_2H_pri - L4: doublebond_intra_2H_secNd - L4: doublebond_intra_2H_secDe - L3: doublebond_intra_HNd - L4: doublebond_intra_HNd_pri - L4: doublebond_intra_HNd_secNd - L4: doublebond_intra_HNd_secDe - L3: doublebond_intra_HDe - L4: doublebond_intra_HDe_pri - L5: doublebond_intra_HCd_pri - L5: doublebond_intra_HCt_pri - L4: doublebond_intra_HDe_secNd - L4: doublebond_intra_HDe_secDe L3: doublebond_intra_NdNd - L4: doublebond_intra_NdNd_pri - L4: doublebond_intra_NdNd_secNd L4: doublebond_intra_NdNd_secDe + L4: doublebond_intra_NdNd_secNd + L4: doublebond_intra_NdNd_pri L3: doublebond_intra_NdDe + L4: doublebond_intra_NdDe_secDe + L4: doublebond_intra_NdDe_secNd L4: doublebond_intra_NdDe_pri L5: doublebond_intra_NdCd_pri L5: doublebond_intra_NdCt_pri - L4: doublebond_intra_NdDe_secNd - L4: doublebond_intra_NdDe_secDe L3: doublebond_intra_DeDe - L4: doublebond_intra_DeDe_pri - L4: doublebond_intra_DeDe_secNd L4: doublebond_intra_DeDe_secDe + L4: doublebond_intra_DeDe_secNd + L4: doublebond_intra_DeDe_pri + L3: doublebond_intra_HDe + L4: doublebond_intra_HDe_secDe + L4: doublebond_intra_HDe_secNd + L4: doublebond_intra_HDe_pri + L5: doublebond_intra_HCd_pri + L5: doublebond_intra_HCt_pri + L3: doublebond_intra_HNd + L4: doublebond_intra_HNd_secDe + L4: doublebond_intra_HNd_secNd + L4: doublebond_intra_HNd_pri + L3: doublebond_intra_2H + L4: doublebond_intra_2H_secDe + L4: doublebond_intra_2H_secNd + L4: doublebond_intra_2H_pri L2: carbonylbond_intra - L3: carbonylbond_intra_H - L3: carbonylbond_intra_Nd L3: carbonylbond_intra_De + L3: carbonylbond_intra_Nd + L3: carbonylbond_intra_H L1: radadd_intra L2: radadd_intra_cs - L3: radadd_intra_cs2H - L3: radadd_intra_csHNd - L3: radadd_intra_csHDe - L4: radadd_intra_csHCd - L4: radadd_intra_csHCt L3: radadd_intra_csNdNd L3: radadd_intra_csNdDe L4: radadd_intra_csNdCd L4: radadd_intra_csNdCt L3: radadd_intra_csDeDe + L3: radadd_intra_csHDe + L4: radadd_intra_csHCd + L4: radadd_intra_csHCt + L3: radadd_intra_csHNd + L3: radadd_intra_cs2H L2: radadd_intra_O L2: radadd_intra_Cb L2: radadd_intra_cdsingle diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index 2a04ca45b2..caf918503d 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -58,8 +58,8 @@ label = "R2H", group = """ -1 *1 R!H u1 {2,[S,D,B]} -2 *2 R!H u0 {1,[S,D,B]} {3,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *2 R!H u0 {1,[S,D,T,B]} {3,S} 3 *3 H u0 {2,S} """, kinetics = None, @@ -2945,17 +2945,6 @@ kinetics = None, ) -entry( - index = 190, - label = "Cd_rad_out_double", - group = -""" -1 *1 Cd u1 {2,D} -2 [Cd,Cdd] u0 {1,D} -""", - kinetics = None, -) - entry( index = 191, label = "Cd_rad_out_single", @@ -3005,8 +2994,7 @@ label = "Ct_rad_out", group = """ -1 *1 Ct u1 {2,T} -2 Ct u0 {1,T} +1 *1 Ct u1 """, kinetics = None, ) @@ -3016,8 +3004,7 @@ label = "Cb_rad_out", group = """ -1 *1 Cb u1 {2,B} -2 [Cb,Cbf] u0 {1,B} +1 *1 Cb u1 """, kinetics = None, ) @@ -3427,20 +3414,6 @@ kinetics = None, ) -entry( - index = 232, - label = "Cs_H_out_2H/NonDeC", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -""", - kinetics = None, -) - entry( index = 233, label = "Cs_H_out_1H", @@ -3913,10 +3886,6 @@ L3: R3H L4: R3H_SR L5: R3H_SS - L6: R3H_SS_2Cd - L6: R3H_SS_O - L6: R3H_SS_Cs - L6: R3H_SS_S L6: R3H_SS_12cy3 L6: R3H_SS_23cy3 L6: R3H_SS_13cy4 @@ -3925,6 +3894,10 @@ L6: R3H_SS_13cy5 L6: R3H_SS_12cy5 L6: R3H_SS_23cy5 + L6: R3H_SS_2Cd + L6: R3H_SS_O + L6: R3H_SS_Cs + L6: R3H_SS_S L5: R3H_SD L5: R3H_ST L5: R3H_SB @@ -4093,7 +4066,6 @@ L2: O_rad_out L2: S_rad_out L2: Cd_rad_out - L3: Cd_rad_out_double L3: Cd_rad_out_single L4: Cd_rad_out_singleH L4: Cd_rad_out_singleNd @@ -4103,12 +4075,6 @@ L2: CO_rad_out L2: CS_rad_out L2: C_rad_out_single - L3: C_rad_out_2H - L3: C_rad_out_1H - L4: C_rad_out_H/NonDeC - L4: C_rad_out_H/NonDeO - L4: C_rad_out_H/NonDeS - L4: C_rad_out_H/OneDe L3: C_rad_out_noH L4: C_rad_out_NonDe L5: C_rad_out_Cs2 @@ -4121,6 +4087,12 @@ L5: C_rad_out_OneDe/O L5: C_rad_out_OneDe/S L4: C_rad_out_TwoDe + L3: C_rad_out_1H + L4: C_rad_out_H/NonDeC + L4: C_rad_out_H/NonDeO + L4: C_rad_out_H/NonDeS + L4: C_rad_out_H/OneDe + L3: C_rad_out_2H L1: XH_out L2: CO_H_out L2: O_H_out @@ -4134,22 +4106,9 @@ L3: Cd_H_out_singleNd L3: Cd_H_out_singleDe L2: Cs_H_out - L3: Cs_H_out_2H - L4: Cs_H_out_2H/NonDeC - L3: Cs_H_out_1H - L4: Cs_H_out_H/NonDeC - L5: Cs_H_out_H/(NonDeC/Cs) - L6: Cs_H_out_H/(NonDeC/Cs/Cs) - L7: Cs_H_out_H/(NonDeC/Cs/Cs/Cs) - L5: Cs_H_out_H/(NonDeC/O) - L4: Cs_H_out_H/NonDeO - L5: Cs_H_out_OOH/H - L4: Cs_H_out_H/NonDeS - L4: Cs_H_out_H/OneDe - L5: Cs_H_out_H/Ct - L5: Cs_H_out_H/CO - L5: Cs_H_out_H/CS - L5: Cs_H_out_H/Cd + L3: Cs_H_out_OOH + L4: Cs_H_out_OOH/Cs + L4: Cs_H_out_OOH/H L3: Cs_H_out_noH L4: Cs_H_out_NonDe L5: Cs_H_out_Cs2 @@ -4166,8 +4125,20 @@ L5: Cs_H_out_CtCt L5: Cs_H_out_CdCt L5: Cs_H_out_CdCd - L3: Cs_H_out_OOH - L4: Cs_H_out_OOH/Cs + L3: Cs_H_out_1H + L4: Cs_H_out_H/NonDeC + L5: Cs_H_out_H/(NonDeC/Cs) + L6: Cs_H_out_H/(NonDeC/Cs/Cs) + L7: Cs_H_out_H/(NonDeC/Cs/Cs/Cs) + L5: Cs_H_out_H/(NonDeC/O) + L4: Cs_H_out_H/NonDeO + L4: Cs_H_out_H/NonDeS + L4: Cs_H_out_H/OneDe + L5: Cs_H_out_H/Ct + L5: Cs_H_out_H/CO + L5: Cs_H_out_H/CS + L5: Cs_H_out_H/Cd + L3: Cs_H_out_2H """ ) diff --git a/input/kinetics/families/intra_H_migration/groupsTest.py b/input/kinetics/families/intra_H_migration/groupsTest.py deleted file mode 100644 index 37f2cc012a..0000000000 --- a/input/kinetics/families/intra_H_migration/groupsTest.py +++ /dev/null @@ -1,427 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "intra_H_migration/groups" -shortDesc = u"" -longDesc = u""" - -""" - -template(reactants=["RnH"], products=["RnH"], ownReverse=True) - -recipe(actions=[ - ['BREAK_BOND', '*2', 1, '*3'], - ['FORM_BOND', '*1', 1, '*3'], - ['GAIN_RADICAL', '*2', '1'], - ['LOSE_RADICAL', '*1', '1'], -]) - -entry( - index = 1, - label = "RnH", - group = "OR{R2Hall, R3Hall, R4Hall, R5Hall, R6Hall, R7Hall}", - kinetics = None, -) - -entry( - index = 2, - label = "Y_rad_out", - group = -""" -1 *1 R!H u1 -""", - kinetics = None, -) - -entry( - index = 3, - label = "XH_out", - group = -""" -1 *2 R!H u0 {2,S} -2 *3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 74, - label = "R5Hall", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 75, - label = "R5HJ_1", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u1 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 76, - label = "R5HJ_2", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u1 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 77, - label = "R5HJ_3", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H u1 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 78, - label = "R5H", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 131, - label = "R6Hall", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 132, - label = "R6HJ_1", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u1 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 133, - label = "R6HJ_2", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u1 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 134, - label = "R6HJ_3", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u1 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 135, - label = "R6HJ_4", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H u1 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 136, - label = "R6H", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 188, - label = "O_rad_out", - group = -""" -1 *1 O u1 -""", - kinetics = None, -) - -entry( - index = 190, - label = "Cd_rad_out", - group = -""" -1 *1 Cd u1 -""", - kinetics = None, -) - -entry( - index = 199, - label = "C_rad_out_single", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 R u0 {1,S} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 219, - label = "O_H_out", - group = -""" -1 *2 O u0 {2,S} -2 *3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 223, - label = "Cd_H_out_double", - group = -""" -1 *2 Cd u0 {2,S} {3,D} -2 *3 H u0 {1,S} -3 [Cd,Cdd,O] u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 226, - label = "Cd_H_out_single", - group = -""" -1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 230, - label = "Cs_H_out", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -tree( -""" -L1: RnH - L2: R5Hall - L3: R5HJ_1 - L3: R5HJ_2 - L3: R5HJ_3 - L3: R5H - L2: R6Hall - L3: R6HJ_1 - L3: R6HJ_2 - L3: R6HJ_3 - L3: R6HJ_4 - L3: R6H -L1: Y_rad_out - L2: O_rad_out - L2: Cd_rad_out - L2: C_rad_out_single -L1: XH_out - L2: O_H_out - L2: Cd_H_out_double - L2: Cd_H_out_single - L2: Cs_H_out -""" -) - -forbidden( - label = "[CH2]C1=CC(C)CC=C1_1", - group = -""" -1 *5 C u0 {2,S} {3,S} {8,S} -2 *2 C u0 {1,S} {9,S} -3 C u0 {1,S} {4,S} -4 C u0 {3,S} {5,D} -5 C u0 {4,D} {6,S} -6 *4 C u0 {5,S} {7,S} {8,D} -7 *1 C u1 {6,S} -8 *6 C u0 {1,S} {6,D} -9 *3 H u0 {2,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -forbidden( - label = "[CH2]C1=CC(C)CC=C1_2", - group = -""" -1 *5 C u0 {2,S} {3,S} {8,S} -2 C u0 {1,S} -3 *2 C u0 {1,S} {4,S} {9,S} -4 C u0 {3,S} {5,D} -5 C u0 {4,D} {6,S} -6 *4 C u0 {5,S} {7,S} {8,D} -7 *1 C u1 {6,S} -8 *6 C u0 {1,S} {6,D} -9 *3 H u0 {3,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -forbidden( - label = "[CH2]C1=CC(C)CC=C1_3", - group = -""" -1 C u0 {2,S} {3,S} {8,S} -2 C u0 {1,S} -3 *2 C u0 {1,S} {4,S} {9,S} -4 *5 C u0 {3,S} {5,D} -5 *6 C u0 {4,D} {6,S} -6 *4 C u0 {5,S} {7,S} {8,D} -7 *1 C u1 {6,S} -8 C u0 {1,S} {6,D} -9 *3 H u0 {3,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -forbidden( - label = "bridged56_1243", - group = -""" -1 *1 C u1 {2,S} {6,S} -2 *4 C u0 {1,S} {3,S} {7,S} -3 *2 C u0 {2,S} {4,S} {8,S} -4 *5 C u0 {3,S} {5,S} -5 C u0 {4,S} {6,S} {7,S} -6 C u0 {1,S} {5,S} -7 C u0 {2,S} {5,S} -8 *3 H u0 {3,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -forbidden( - label = "bridged56_1254", - group = -""" -1 *1 C u1 {2,S} {6,S} -2 *4 C u0 {1,S} {3,S} {7,S} -3 C u0 {2,S} {4,S} -4 *2 C u0 {3,S} {5,S} {8,S} -5 *5 C u0 {4,S} {6,S} {7,S} -6 C u0 {1,S} {5,S} -7 C u0 {2,S} {5,S} -8 *3 H u0 {4,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - - diff --git a/input/kinetics/families/intra_H_migration/rules.py b/input/kinetics/families/intra_H_migration/rules.py index b06e1d0843..2888d30d6b 100644 --- a/input/kinetics/families/intra_H_migration/rules.py +++ b/input/kinetics/families/intra_H_migration/rules.py @@ -628,7 +628,7 @@ entry( index = 645, - label = "R2H_S;Cd_rad_out_double;Cs_H_out_2H", + label = "R2H_S;Cd_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( A = (2.44e+09, 's^-1'), n = 1.12, @@ -666,7 +666,7 @@ entry( index = 647, - label = "R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe", + label = "R2H_S;Cd_rad_out;Cs_H_out_H/OneDe", kinetics = ArrheniusEP( A = (7.24e+09, 's^-1'), n = 0.82, @@ -704,7 +704,7 @@ entry( index = 649, - label = "R2H_S;Cd_rad_out_double;Cs_H_out_OneDe", + label = "R2H_S;Cd_rad_out;Cs_H_out_OneDe", kinetics = ArrheniusEP( A = (1.67e+10, 's^-1'), n = 0.79, @@ -1939,7 +1939,7 @@ entry( index = 715, - label = "R3H_SS;Cd_rad_out_double;Cs_H_out_2H", + label = "R3H_SS;Cd_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( A = (7.68e+08, 's^-1'), n = 1.24, @@ -1977,7 +1977,7 @@ entry( index = 717, - label = "R3H_SS;Cd_rad_out_double;Cs_H_out_H/NonDeC", + label = "R3H_SS;Cd_rad_out;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( A = (1.66e+09, 's^-1'), n = 0.99, @@ -2015,7 +2015,7 @@ entry( index = 719, - label = "R3H_SS;Cd_rad_out_double;Cs_H_out_Cs2", + label = "R3H_SS;Cd_rad_out;Cs_H_out_Cs2", kinetics = ArrheniusEP( A = (1.1e+10, 's^-1'), n = 0.78, @@ -4317,7 +4317,7 @@ entry( index = 871, - label = "R4H_SDS;Cd_rad_out_double;Cs_H_out_2H", + label = "R4H_SDS;Cd_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( A = (1.11e+08, 's^-1'), n = 1.1915, diff --git a/input/kinetics/families/intra_H_migration/rulesTest.py b/input/kinetics/families/intra_H_migration/rulesTest.py deleted file mode 100644 index d5c3b402c6..0000000000 --- a/input/kinetics/families/intra_H_migration/rulesTest.py +++ /dev/null @@ -1,44 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "intra_H_migration/rules" -shortDesc = u"" -longDesc = u""" - -""" -entry( - index = 614, - label = "RnH;Y_rad_out;XH_out", - kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""default""", -) - -entry( - index = 615, - label = "R2H_S;C_rad_out_single;Cs_H_out", - kinetics = ArrheniusEP( - A = (5.48e+08, 's^-1'), - n = 1.62, - alpha = 0, - E0 = (38.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", - longDesc = -u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked by Paul Green. -""", -) diff --git a/input/kinetics/families/intra_OH_migration/groups.py b/input/kinetics/families/intra_OH_migration/groups.py index a8a08302e9..ea6718cbd3 100644 --- a/input/kinetics/families/intra_OH_migration/groups.py +++ b/input/kinetics/families/intra_OH_migration/groups.py @@ -56,7 +56,7 @@ group = """ 1 *1 [C,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,S} +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} 5 H u0 {4,S} @@ -70,7 +70,7 @@ group = """ 1 *1 [C,Sid,Sis,N] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,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} 5 H u0 {4,S} @@ -98,8 +98,8 @@ group = """ 1 *1 [C,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 *5 [Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,S} +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} 6 H u0 {5,S} @@ -113,8 +113,8 @@ group = """ 1 *1 [C,Sid,Sis,N] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *5 [Cd,Cs] u0 {2,S} {4,S} +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} 6 H u0 {5,S} @@ -144,7 +144,7 @@ """ 1 *1 [C,Sid,Sis,N] u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} -3 *5 [Cd,Cs] u0 {2,S} {4,S} +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} 6 H u0 {5,S} @@ -158,9 +158,9 @@ group = """ 1 *1 [C,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [Cd,Cs,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 *6 [Cd,Cs,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} -4 *5 [Cd,Cs,Sid,Sis,N] u0 {3,[S,D]} {5,S} +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} 7 H u0 {6,S} @@ -174,9 +174,9 @@ group = """ 1 *1 [C,Sid,Sis,N] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 [Cd,Cs] u0 {2,S} {4,S} -4 *5 [Cd,Cs] u0 {3,S} {5,S} +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} 7 H u0 {6,S} @@ -190,7 +190,7 @@ group = """ 1 *1 [C,Sid,Sis,N] u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} +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} @@ -208,7 +208,7 @@ 1 *1 [C,Sid,Sis,N] u1 {2,S} 2 *4 Cd u0 {1,S} {3,D} 3 *6 Cd u0 {2,D} {4,S} -4 *5 [Cd,Cs] u0 {3,S} {5,S} +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} 7 H u0 {6,S} @@ -223,8 +223,8 @@ """ 1 *1 [C,Sid,Sis,N] u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Cs] u0 {2,S} {4,S} -4 *5 [Cd,Cs] u0 {3,S} {5,S} +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} 7 H u0 {6,S} @@ -250,29 +250,28 @@ entry( index = 17, - label = "Cd_rad_out", + label = "Cd_rad_out_double", group = """ -1 *1 Cd u1 {2,D} -2 Cd u0 {1,D} +1 *1 [Cd,Cdd] u1 {2,D} +2 Cd u0 {1,D} """, kinetics = None, ) entry( index = 18, - label = "Cdsingle_rad_out", + label = "Cd_rad_out", group = """ -1 *1 Cd u1 {2,S} -2 R u0 {1,S} +1 *1 [Cd,Cdd] u1 """, kinetics = None, ) entry( index = 19, - label = "CdsingleH_rad_out", + label = "Cd_rad_out_H", group = """ 1 *1 Cd u1 {2,S} @@ -283,7 +282,7 @@ entry( index = 20, - label = "CdsingleND_rad_out", + label = "Cd_rad_out_ND", group = """ 1 *1 Cd u1 {2,S} @@ -294,7 +293,7 @@ entry( index = 21, - label = "CdsingleDe_rad_out", + label = "Cd_rad_out_De", group = """ 1 *1 Cd u1 {2,S} @@ -490,16 +489,11 @@ L3: R4OOH_DSD L1: Y_rad_out L2: Cd_rad_out - L2: Cdsingle_rad_out - L3: CdsingleH_rad_out - L3: CdsingleND_rad_out - L3: CdsingleDe_rad_out + L3: Cd_rad_out_double + L3: Cd_rad_out_H + L3: Cd_rad_out_ND + L3: Cd_rad_out_De L2: C_rad_out_single - L3: C_rad_out_2H - L3: C_rad_out_1H - L4: C_rad_out_H/NonDeC - L4: C_rad_out_H/NonDeO - L4: C_rad_out_H/OneDe L3: C_rad_out_noH L4: C_rad_out_NonDe L5: C_rad_out_Cs2 @@ -508,6 +502,11 @@ L5: C_rad_out_OneDe/Cs L5: C_rad_out_OneDe/O L4: C_rad_out_TwoDe + L3: C_rad_out_1H + L4: C_rad_out_H/NonDeC + L4: C_rad_out_H/NonDeO + L4: C_rad_out_H/OneDe + L3: C_rad_out_2H """ ) diff --git a/input/kinetics/families/intra_substitutionCS_cyclization/groups.py b/input/kinetics/families/intra_substitutionCS_cyclization/groups.py index adae6b1695..1834fb69a0 100644 --- a/input/kinetics/families/intra_substitutionCS_cyclization/groups.py +++ b/input/kinetics/families/intra_substitutionCS_cyclization/groups.py @@ -37,16 +37,6 @@ kinetics = None, ) -entry( - index = 2, - label = "C", - group = -""" -1 *1 C u0 -""", - kinetics = None, -) - entry( index = 2, label = "Cs", @@ -57,35 +47,14 @@ kinetics = None, ) -entry( - index = 2, - label = "Cds", - group = -""" -1 *1 Cd u0 -""", - kinetics = None, -) - -entry( - index = 2, - label = "Ct", - group = -""" -1 *1 Ct u0 -""", - kinetics = None, -) - entry( index = 3, - label = "C-RRR", + label = "Cs-RR", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} +1 *1 Cs u0 {2,S} {3,S} 2 R u0 {1,S} 3 R u0 {1,S} -4 R u0 {1,S} """, kinetics = None, ) @@ -107,7 +76,7 @@ """ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,S} -3 *1 C u0 {2,S} {4,S} +3 *1 Cs u0 {2,S} {4,S} 4 *2 S u0 {3,S} """, kinetics = None, @@ -120,7 +89,7 @@ """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} -3 *1 C u0 {2,S} {4,S} +3 *1 Cs u0 {2,S} {4,S} 4 *2 S u0 {3,S} """, kinetics = None, @@ -133,7 +102,7 @@ """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} -3 *1 C u0 {2,S} {4,S} +3 *1 Cs u0 {2,S} {4,S} 4 *2 S u0 {3,S} """, kinetics = None, @@ -147,7 +116,7 @@ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} 3 *4 R!H u0 {2,[S,D]} {4,S} -4 *1 C u0 {3,S} {5,S} +4 *1 Cs u0 {3,S} {5,S} 5 *2 S u0 {4,S} """, kinetics = None, @@ -161,7 +130,7 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} 3 *4 R!H u0 {2,S} {4,S} -4 *1 C u0 {3,S} {5,S} +4 *1 Cs u0 {3,S} {5,S} 5 *2 S u0 {4,S} """, kinetics = None, @@ -175,7 +144,7 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} 3 *4 R!H u0 {2,S} {4,S} -4 *1 C u0 {3,S} {5,S} +4 *1 Cs u0 {3,S} {5,S} 5 *2 S u0 {4,S} """, kinetics = None, @@ -189,7 +158,7 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} 3 *4 R!H u0 {2,D} {4,S} -4 *1 C u0 {3,S} {5,S} +4 *1 Cs u0 {3,S} {5,S} 5 *2 S u0 {4,S} """, kinetics = None, @@ -203,7 +172,7 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} 3 *4 R!H u0 {2,D} {4,S} -4 *1 C u0 {3,S} {5,S} +4 *1 Cs u0 {3,S} {5,S} 5 *2 S u0 {4,S} """, kinetics = None, @@ -218,7 +187,7 @@ 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 C u0 {4,S} {6,S} +5 *1 Cs u0 {4,S} {6,S} 6 *2 S u0 {5,S} """, kinetics = None, @@ -233,7 +202,7 @@ 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 C u0 {4,S} {6,S} +5 *1 Cs u0 {4,S} {6,S} 6 *2 S u0 {5,S} """, kinetics = None, @@ -248,7 +217,7 @@ 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 C u0 {4,S} {6,S} +5 *1 Cs u0 {4,S} {6,S} 6 *2 S u0 {5,S} """, kinetics = None, @@ -263,7 +232,7 @@ 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 C u0 {4,S} {6,S} +5 *1 Cs u0 {4,S} {6,S} 6 *2 S u0 {5,S} """, kinetics = None, @@ -278,7 +247,7 @@ 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 C u0 {4,S} {6,S} +5 *1 Cs u0 {4,S} {6,S} 6 *2 S u0 {5,S} """, kinetics = None, @@ -293,7 +262,7 @@ 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 C u0 {4,S} {6,S} +5 *1 Cs u0 {4,S} {6,S} 6 *2 S u0 {5,S} """, kinetics = None, @@ -308,7 +277,7 @@ 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 C u0 {4,S} {6,S} +5 *1 Cs u0 {4,S} {6,S} 6 *2 S u0 {5,S} """, kinetics = None, @@ -323,7 +292,7 @@ 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 C u0 {4,S} {6,S} +5 *1 Cs u0 {4,S} {6,S} 6 *2 S u0 {5,S} """, kinetics = None, @@ -338,7 +307,7 @@ 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 C u0 {4,S} {6,S} +5 *1 Cs u0 {4,S} {6,S} 6 *2 S u0 {5,S} """, kinetics = None, @@ -354,7 +323,7 @@ 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 C u0 {5,S} {7,S} +6 *1 Cs u0 {5,S} {7,S} 7 *2 S u0 {6,S} """, kinetics = None, @@ -371,7 +340,7 @@ 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 C u0 {6,S} {8,S} +7 *1 Cs u0 {6,S} {8,S} 8 *2 S u0 {7,S} """, kinetics = None, @@ -380,67 +349,19 @@ entry( index = 24, label = "CJ", - group = "OR{CsJ, CdsJ, CdsJ-2}", - kinetics = None, -) - -entry( - index = 25, - label = "CdsJ", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 26, - label = "CdsJ-H", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 H u0 {1,S} +1 *3 C u1 """, kinetics = None, ) entry( - index = 27, - 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 = 28, - label = "CdsJ-Ss", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 29, - label = "CdsJ-Cd", + index = 25, + label = "CdsJ", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *3 [Cd,Cdd] u1 """, kinetics = None, ) @@ -450,10 +371,9 @@ label = "CsJ", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) @@ -463,49 +383,45 @@ label = "CsJ-Cs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} 3 R u0 {1,S} -4 R u0 {1,S} """, kinetics = None, ) entry( index = 38, - label = "CsJ-CsHH", + label = "CsJ-HH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} 3 H u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( index = 39, - label = "CsJ-CsCsH", + label = "CsJ-CsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 40, - label = "CsJ-CsCsCs", + label = "CsJ-CsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} """, kinetics = None, ) @@ -516,88 +432,45 @@ label = "CsJ-Cd", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} 3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 53, - label = "CsJ-CdHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( index = 54, - label = "CsJ-CdCsH", + label = "CsJ-CdH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 55, - label = "CsJ-CdCsCs", + label = "CsJ-CdCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 56, - label = "CsJ-CdSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( index = 57, - label = "CsJ-CdSsSs", + label = "CsJ-CdSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} 3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 58, - label = "CsJ-CdCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} """, kinetics = None, ) @@ -607,99 +480,45 @@ label = "CsJ-Ss", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Ss u0 {1,S} 3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 68, - label = "CsJ-SsHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( index = 69, - label = "CsJ-SsCsH", + label = "CsJ-SsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Ss u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 70, - label = "CsJ-SsCsCs", + label = "CsJ-SsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Ss u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 71, - label = "CsJ-SsSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( index = 72, - label = "CsJ-SsSsSs", + label = "CsJ-SsSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Ss u0 {1,S} 3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 73, - label = "CsJ-SsCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 81, - label = "SJ", - group = -""" -1 *3 S u1 {2,S} -2 R u0 {1,S} """, kinetics = None, ) @@ -709,235 +528,139 @@ label = "SsJ", group = """ -1 *3 Ss u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 83, - label = "SsJ-Cs", - group = -""" -1 *3 Ss u1 {2,S} -2 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 84, - label = "SsJ-Ss", - group = -""" -1 *3 Ss u1 {2,S} -2 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 85, - label = "SsJ-OneDe", - group = -""" -1 *3 Ss u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 86, - label = "SsJ-Cd", - group = -""" -1 *3 Ss u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 *3 Ss u1 """, kinetics = None, ) entry( index = 150, - label = "C-RRC", + label = "Cs-RC", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 C u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 C u0 {1,S} 3 R u0 {1,S} -4 R u0 {1,S} """, kinetics = None, ) entry( index = 151, - label = "C-(NonDe)C", + label = "Cs-(NonDe)C", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 C u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 C u0 {1,S} 3 [H,Cs,Os,Ss] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 152, - label = "C-HHC", - group = -""" -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 C u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( index = 153, - label = "C-CsHC", + label = "Cs-HC", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 C u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 C u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 154, - label = "C-CsCsC", + label = "Cs-CsC", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 C u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 C u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 155, - label = "C-(OneDe)C", - group = -""" -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 C u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 156, - label = "C-(TwoDe)C", + label = "Cs-(De)C", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 C u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 C u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( index = 157, - label = "C-RRS", + label = "Cs-RS", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 S u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 S u0 {1,S} 3 R u0 {1,S} -4 R u0 {1,S} """, kinetics = None, ) entry( index = 158, - label = "C-(NonDe)S", + label = "Cs-(NonDe)S", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 S u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 S u0 {1,S} 3 [H,Cs,Os,Ss] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 159, - label = "C-HHS", - group = -""" -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 S u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( index = 160, - label = "C-CsHS", + label = "Cs-HS", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 S u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 S u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 161, - label = "C-CsCsS", + label = "Cs-CsS", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 S u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 S u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 162, - label = "C-(OneDe)S", + label = "Cs-(De)S", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 S u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 S u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} """, kinetics = None, ) entry( - index = 163, - label = "C-(TwoDe)S", + index = 162, + label = "Cs-HH", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 S 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} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -1008,64 +731,44 @@ L3: XSR5J_DDD L2: XSR6J L2: XSR7J + L1: YJ L2: CJ L3: CdsJ - L4: CdsJ-H - L4: CdsJ-Cs - L4: CdsJ-Ss - L4: CdsJ-Cd L3: CsJ - L4: CsJ-Cs - L5: CsJ-CsHH - L5: CsJ-CsCsH - L5: CsJ-CsCsCs L4: CsJ-Cd - L5: CsJ-CdHH - L5: CsJ-CdCsH - L5: CsJ-CdCsCs - L5: CsJ-CdSsH - L5: CsJ-CdSsSs - L5: CsJ-CdCsSs + L5: CsJ-CdCs + L5: CsJ-CdSs + L5: CsJ-CdH L4: CsJ-Ss - L5: CsJ-SsHH - L5: CsJ-SsCsH - L5: CsJ-SsCsCs - L5: CsJ-SsSsH - L5: CsJ-SsSsSs - L5: CsJ-SsCsSs - L2: SJ - L3: SsJ - L4: SsJ-Cs - L4: SsJ-Ss - L4: SsJ-OneDe - L5: SsJ-Cd - -L1: C - L2: Cs - L3: C-RRR - L4: C-RRC - L5: C-(NonDe)C - L6: C-HHC - L6: C-CsHC - L6: C-CsCsC - L5: C-(OneDe)C - L5: C-(TwoDe)C - L4: C-RRS - L5: C-(NonDe)S - L6: C-HHS - L6: C-CsHS - L6: C-CsCsS - L5: C-(OneDe)S - L5: C-(TwoDe)S - L2: Cds - L2: Ct - + L5: CsJ-SsCs + L5: CsJ-SsSs + L5: CsJ-SsH + L4: CsJ-Cs + L5: CsJ-CsCs + L5: CsJ-CsH + L4: CsJ-HH + L2: SsJ + +L1: Cs + L2: Cs-RR + L3: Cs-RS + L4: Cs-(De)S + L4: Cs-(NonDe)S + L5: Cs-CsS + L5: Cs-HS + L3: Cs-RC + L4: Cs-(De)C + L4: Cs-(NonDe)C + L5: Cs-CsC + L5: Cs-HC + L3: Cs-HH + L1: S - L2: S-H L2: S-Cs L2: S-Ss L2: S-SJ + L2: S-H """ ) diff --git a/input/kinetics/families/intra_substitutionCS_cyclization/rules.py b/input/kinetics/families/intra_substitutionCS_cyclization/rules.py index 7543652cc3..7146a2c2d1 100644 --- a/input/kinetics/families/intra_substitutionCS_cyclization/rules.py +++ b/input/kinetics/families/intra_substitutionCS_cyclization/rules.py @@ -8,7 +8,7 @@ """ entry( index = 1, - label = "XSYJ;YJ;C;S", + label = "XSYJ;YJ;Cs;S", kinetics = ArrheniusEP( A = (1e+12, 's^-1'), n = 0, diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py index e06fc03dbd..0bcc2fe9d0 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py @@ -97,6 +97,32 @@ kinetics = None, ) +entry( + index = 1002, + label = "XSR4J_SS_Cs", + group = +""" +1 *3 R!H u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} +3 *2 Ss u0 {2,S} {4,S} +4 *1 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1003, + label = "XSR4J_SS_Ss", + group = +""" +1 *3 R!H u1 {2,S} +2 *4 Ss u0 {1,S} {3,S} +3 *2 Ss u0 {2,S} {4,S} +4 *1 C u0 {3,S} +""", + kinetics = None, +) + entry( index = 8, label = "XSR4J_SD", @@ -212,597 +238,189 @@ ) entry( - index = 16, + index = 24, label = "CJ", - group = "OR{CsJ, CdsJ}", - kinetics = None, -) - -entry( - index = 17, - label = "CdsJ", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 18, - label = "CdsJ-H", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 19, - 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 = 20, - label = "CdsJ-Ss", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Ss u0 {1,S} +1 *3 C u1 """, kinetics = None, ) entry( - index = 21, - label = "CdsJ-Cd", + index = 25, + label = "CdsJ", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *3 Cd u1 {2,D} +2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 28, + index = 36, label = "CsJ", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 29, + index = 37, label = "CsJ-Cs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} 3 R u0 {1,S} -4 R u0 {1,S} """, kinetics = None, ) entry( - index = 30, - label = "CsJ-CsHH", + index = 38, + label = "CsJ-HH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} 3 H u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( - index = 31, - label = "CsJ-CsCsH", + index = 39, + label = "CsJ-CsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 32, - label = "CsJ-CsCsCs", + index = 40, + label = "CsJ-CsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} """, kinetics = None, ) + entry( - index = 44, + index = 52, label = "CsJ-Cd", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} 3 R u0 {1,S} -4 R u0 {1,S} """, kinetics = None, ) entry( - index = 45, - label = "CsJ-CdHH", + index = 54, + label = "CsJ-CdH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} 3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 46, - label = "CsJ-CdCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( - index = 47, - label = "CsJ-CdCsCs", + index = 55, + label = "CsJ-CdCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 48, - label = "CsJ-CdSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( - index = 49, - label = "CsJ-CdSsSs", + index = 57, + label = "CsJ-CdSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} 3 Ss u0 {1,S} -4 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 50, - label = "CsJ-CdCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 59, + index = 67, label = "CsJ-Ss", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Ss u0 {1,S} 3 R u0 {1,S} -4 R u0 {1,S} """, kinetics = None, ) entry( - index = 60, - label = "CsJ-SsHH", + index = 69, + label = "CsJ-SsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Ss u0 {1,S} 3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 61, - label = "CsJ-SsCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( - index = 62, - label = "CsJ-SsCsCs", + index = 70, + label = "CsJ-SsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Ss u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 63, - label = "CsJ-SsSsH", + index = 72, + label = "CsJ-SsSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Ss u0 {1,S} 3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 64, - label = "CsJ-SsSsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 65, - label = "CsJ-SsCsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 73, - label = "SJ", - group = -""" -1 *3 S u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 74, - label = "SsJ", - group = -""" -1 *3 Ss u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 75, - label = "SsJ-Cs", - group = -""" -1 *3 Ss u1 {2,S} -2 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 76, - label = "SsJ-Ss", - group = -""" -1 *3 Ss u1 {2,S} -2 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 77, - label = "SsJ-OneDe", - group = -""" -1 *3 Ss u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 78, - label = "SsJ-Cd", - group = -""" -1 *3 Ss u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 79, - label = "CJ-3", - group = "OR{CsJ-3, CdsJ-3}", - kinetics = None, -) - -entry( - index = 80, - label = "CdsJ-3", - group = -""" -1 C u0 {2,D} {3,S} -2 R u0 {1,D} -3 *3 Ss u1 {1,S} -""", - kinetics = None, -) - -entry( - index = 81, - label = "CsJ-3", - group = -""" -1 C u0 {2,S} {3,S} {4,S} -2 *3 Ss u1 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} """, kinetics = None, ) entry( index = 82, - label = "CsJ-3-SsHH", - group = -""" -1 C u0 {2,S} {3,S} {4,S} -2 *3 Ss u1 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 83, - label = "CsJ-3-SsCsH", - group = -""" -1 C u0 {2,S} {3,S} {4,S} -2 *3 Ss u1 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 84, - label = "CsJ-3-SsCsCs", - group = -""" -1 C u0 {2,S} {3,S} {4,S} -2 *3 Ss u1 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 85, - label = "CsJ-3-SsSsH", - group = -""" -1 C u0 {2,S} {3,S} {4,S} -2 *3 Ss u1 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 86, - label = "CsJ-3-SsSsSs", - group = -""" -1 C u0 {2,S} {3,S} {4,S} -2 *3 Ss u1 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 87, - label = "CsJ-3-SsCsSs", - group = -""" -1 C u0 {2,S} {3,S} {4,S} -2 *3 Ss u1 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 88, - label = "CsJ-3-SsOneDe", - group = -""" -1 C u0 {2,S} {3,S} {4,S} -2 *3 Ss u1 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 89, - label = "CsJ-3-SsOneDeH", - group = -""" -1 C u0 {2,S} {3,S} {4,S} -2 *3 Ss u1 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 90, - label = "CsJ-3-SsCdH", - group = -""" -1 C u0 {2,S} {3,S} {4,S} -2 *3 Ss u1 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 91, - label = "CsJ-3-SsOneDeCs", - group = -""" -1 C u0 {2,S} {3,S} {4,S} -2 *3 Ss u1 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 92, - label = "CsJ-3-SsCdCs", - group = -""" -1 C u0 {2,S} {3,S} {4,S} -2 *3 Ss u1 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 93, - label = "CsJ-3-SsOneDeSs", - group = -""" -1 C u0 {2,S} {3,S} {4,S} -2 *3 Ss u1 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 94, - label = "CsJ-3-SsCdSs", - group = -""" -1 C u0 {2,S} {3,S} {4,S} -2 *3 Ss u1 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 95, - label = "CsJ-3-SsTwoDe", + label = "SsJ", group = """ -1 C u0 {2,S} {3,S} {4,S} -2 *3 Ss u1 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 Ss u1 """, kinetics = None, ) @@ -1134,6 +752,8 @@ L3: XSR3J_S L2: XSR4J L3: XSR4J_SS + L4: XSR4J_SS_Cs + L4: XSR4J_SS_Ss L3: XSR4J_SD L2: XSR5J L3: XSR5J_SSS @@ -1146,77 +766,45 @@ L2: Ct L2: Cds L2: C-RRR - L3: C-NonDe - L4: C-HHH - L4: C-CsHH - L4: C-CsCsH - L4: C-CsCsCs - L4: C-OneS - L5: C-SsHH - L5: C-SsCsH - L5: C-SsCsCs L3: C-OneDe - L4: C-CdHH - L4: C-CdCsH L4: C-CdCsCs - L4: C-CdSsH L4: C-CdSsCs L4: C-CdSsSs - L4: C-CtHH - L4: C-CtCsH L4: C-CtCsCs - L4: C-CtSsH L4: C-CtSsCs L4: C-CtSsSs + L4: C-CtSsH + L4: C-CtCsH + L4: C-CdSsH + L4: C-CdCsH + L4: C-CtHH + L4: C-CdHH + L3: C-NonDe + L4: C-OneS + L5: C-SsCsCs + L5: C-SsCsH + L5: C-SsHH + L4: C-CsCsCs + L4: C-CsCsH + L4: C-CsHH + L4: C-HHH L1: YJ L2: CJ L3: CdsJ - L4: CdsJ-H - L4: CdsJ-Cs - L4: CdsJ-Ss - L4: CdsJ-Cd L3: CsJ - L4: CsJ-Cs - L5: CsJ-CsHH - L5: CsJ-CsCsH - L5: CsJ-CsCsCs L4: CsJ-Cd - L5: CsJ-CdHH - L5: CsJ-CdCsH - L5: CsJ-CdCsCs - L5: CsJ-CdSsH - L5: CsJ-CdSsSs - L5: CsJ-CdCsSs + L5: CsJ-CdCs + L5: CsJ-CdSs + L5: CsJ-CdH L4: CsJ-Ss - L5: CsJ-SsHH - L5: CsJ-SsCsH - L5: CsJ-SsCsCs - L5: CsJ-SsSsH - L5: CsJ-SsSsSs - L5: CsJ-SsCsSs - L2: SJ - L3: SsJ - L4: SsJ-Cs - L4: SsJ-Ss - L4: SsJ-OneDe - L5: SsJ-Cd - L2: CJ-3 - L3: CdsJ-3 - L3: CsJ-3 - L4: CsJ-3-SsHH - L4: CsJ-3-SsCsH - L4: CsJ-3-SsCsCs - L4: CsJ-3-SsSsH - L4: CsJ-3-SsSsSs - L4: CsJ-3-SsCsSs - L4: CsJ-3-SsOneDe - L5: CsJ-3-SsOneDeH - L6: CsJ-3-SsCdH - L5: CsJ-3-SsOneDeCs - L6: CsJ-3-SsCdCs - L5: CsJ-3-SsOneDeSs - L6: CsJ-3-SsCdSs - L4: CsJ-3-SsTwoDe + L5: CsJ-SsCs + L5: CsJ-SsSs + L5: CsJ-SsH + L4: CsJ-Cs + L5: CsJ-CsCs + L5: CsJ-CsH + L4: CsJ-HH + L2: SsJ """ ) diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/rules.py b/input/kinetics/families/intra_substitutionCS_isomerization/rules.py index f266299b31..604a773fd7 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/rules.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/rules.py @@ -23,7 +23,7 @@ entry( index = 2, - label = "XSR3J_S;C-HHH;CsJ-3-SsHH", + label = "XSR3J_S;C-HHH;CsJ-HH", kinetics = ArrheniusEP( A = (1.03e+09, 's^-1'), n = 1.057, @@ -38,7 +38,7 @@ entry( index = 3, - label = "XSR4J_SS;C-HHH;CsJ-CsHH", + label = "XSR4J_SS_Cs;C-HHH;CsJ-HH", kinetics = ArrheniusEP( A = (6.76e+10, 's^-1'), n = 0.394, @@ -53,7 +53,7 @@ entry( index = 4, - label = "XSR4J_SS;C-HHH;CsJ-SsHH", + label = "XSR4J_SS_Ss;C-HHH;CsJ-HH", kinetics = ArrheniusEP( A = (1.51e+11, 's^-1'), n = 0.327, diff --git a/input/kinetics/families/intra_substitutionS_cyclization/groups.py b/input/kinetics/families/intra_substitutionS_cyclization/groups.py index 71006010c9..d95ec59cf7 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/groups.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/groups.py @@ -42,9 +42,8 @@ label = "S-RR", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 R u0 {1,S} -3 *4 R u0 {1,S} """, kinetics = None, ) @@ -55,7 +54,7 @@ group = """ 1 *3 R!H u1 {2,[S,D]} -2 *4 R u0 {1,[S,D]} {3,S} +2 *4 R!H u0 {1,[S,D]} {3,S} 3 *1 Ss u0 {2,S} {4,S} 4 *2 R u0 {3,S} """, @@ -68,7 +67,33 @@ group = """ 1 *3 R!H u1 {2,S} -2 *4 R u0 {1,S} {3,S} +2 *4 R!H u0 {1,S} {3,S} +3 *1 Ss u0 {2,S} {4,S} +4 *2 R u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1001, + label = "XSR3J_S_Cs", + group = +""" +1 *3 R!H u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} +3 *1 Ss u0 {2,S} {4,S} +4 *2 R u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1001, + label = "XSR3J_S_Ss", + group = +""" +1 *3 R!H u1 {2,S} +2 *4 Ss u0 {1,S} {3,S} 3 *1 Ss u0 {2,S} {4,S} 4 *2 R u0 {3,S} """, @@ -81,7 +106,7 @@ group = """ 1 *3 R!H u1 {2,D} -2 *4 R u0 {1,D} {3,S} +2 *4 R!H u0 {1,D} {3,S} 3 *1 Ss u0 {2,S} {4,S} 4 *2 R u0 {3,S} """, @@ -95,7 +120,7 @@ """ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} -3 *4 R u0 {2,[S,D]} {4,S} +3 *4 R!H u0 {2,[S,D]} {4,S} 4 *1 Ss u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, @@ -109,7 +134,7 @@ """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} -3 *4 R u0 {2,S} {4,S} +3 *4 R!H u0 {2,S} {4,S} 4 *1 Ss u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, @@ -123,7 +148,7 @@ """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} -3 *4 R u0 {2,S} {4,S} +3 *4 R!H u0 {2,S} {4,S} 4 *1 Ss u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, @@ -137,7 +162,7 @@ """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} -3 *4 R u0 {2,D} {4,S} +3 *4 R!H u0 {2,D} {4,S} 4 *1 Ss u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, @@ -151,7 +176,7 @@ """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} -3 *4 R u0 {2,D} {4,S} +3 *4 R!H u0 {2,D} {4,S} 4 *1 Ss u0 {3,S} {5,S} 5 *2 R u0 {4,S} """, @@ -166,7 +191,7 @@ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} 3 *6 R!H u0 {2,[S,D]} {4,[S,D]} -4 *4 R u0 {3,[S,D]} {5,S} +4 *4 R!H u0 {3,[S,D]} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -181,7 +206,22 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} -4 *4 R u0 {3,S} {5,S} +4 *4 R!H u0 {3,S} {5,S} +5 *1 Ss u0 {4,S} {6,S} +6 *2 R u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1003, + label = "XSR5J_SSS_CsRCs", + group = +""" +1 *3 R!H u1 {2,S} +2 *5 Cs u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *4 Cs u0 {3,S} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -196,7 +236,7 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} -4 *4 R u0 {3,S} {5,S} +4 *4 R!H u0 {3,S} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -211,7 +251,7 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} 3 *6 R!H u0 {2,D} {4,S} -4 *4 R u0 {3,S} {5,S} +4 *4 R!H u0 {3,S} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -226,7 +266,7 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,D} -4 *4 R u0 {3,D} {5,S} +4 *4 R!H u0 {3,D} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -241,7 +281,7 @@ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} 3 *6 R!H u0 {2,D} {4,D} -4 *4 R u0 {3,D} {5,S} +4 *4 R!H u0 {3,D} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -256,7 +296,7 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,D} -4 *4 R u0 {3,D} {5,S} +4 *4 R!H u0 {3,D} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -271,7 +311,7 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} 3 *6 R!H u0 {2,D} {4,S} -4 *4 R u0 {3,S} {5,S} +4 *4 R!H u0 {3,S} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -286,7 +326,7 @@ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} 3 *6 R!H u0 {2,D} {4,D} -4 *4 R u0 {3,D} {5,S} +4 *4 R!H u0 {3,D} {5,S} 5 *1 Ss u0 {4,S} {6,S} 6 *2 R u0 {5,S} """, @@ -302,7 +342,7 @@ 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} 3 *6 R!H u0 {2,[S,D]} {4,[S,D]} 4 *7 R!H u0 {3,[S,D]} {5,[S,D]} -5 *4 R u0 {4,[S,D]} {6,S} +5 *4 R!H u0 {4,[S,D]} {6,S} 6 *1 Ss u0 {5,S} {7,S} 7 *2 R u0 {6,S} """, @@ -318,7 +358,23 @@ 2 *5 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *7 R!H u0 {3,S} {5,S} -5 *4 R u0 {4,S} {6,S} +5 *4 R!H u0 {4,S} {6,S} +6 *1 Ss u0 {5,S} {7,S} +7 *2 R u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 1004, + label = "XSR6J_SSSS_CsRRCs", + group = +""" +1 *3 R!H u1 {2,S} +2 *5 Cs u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *4 Cs u0 {4,S} {6,S} 6 *1 Ss u0 {5,S} {7,S} 7 *2 R u0 {6,S} """, @@ -335,7 +391,7 @@ 3 *6 R!H u0 {2,[S,D]} {4,[S,D]} 4 *7 R!H u0 {3,[S,D]} {5,[S,D]} 5 *8 R!H u0 {4,[S,D]} {6,[S,D]} -6 *4 R u0 {5,[S,D]} {7,S} +6 *4 R!H u0 {5,[S,D]} {7,S} 7 *1 Ss u0 {6,S} {8,S} 8 *2 R u0 {7,S} """, @@ -345,796 +401,474 @@ entry( index = 24, label = "CJ", - group = "OR{CsJ, CdsJ, CdsJ-2}", - kinetics = None, -) - -entry( - index = 25, - label = "CdsJ", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 R u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry ( - index = 194, - label = "CdsJ_C", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 26, - label = "CdsJ_C-H", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 27, - label = "CdsJ_C-Cs", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 28, - label = "CdsJ_C-Ss", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 29, - label = "CdsJ_C-Cd", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 35, - label = "CdsJ_S", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 99, - label = "CsJ-3", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *3 C u1 """, kinetics = None, ) entry( - index = 101, - label = "CsJ-3-CsHH", + index = 25, + label = "CdsJ", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 [Cd,Cdd] u1 """, kinetics = None, ) entry( - index = 102, - label = "CsJ-3-CsCsH", + index = 36, + label = "CsJ", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 103, - label = "CsJ-3-CsCsCs", + index = 37, + label = "CsJ-Cs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 104, - label = "CsJ-3-CsSsH", + index = 38, + label = "CsJ-HH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 105, - label = "CsJ-3-CsSsSs", + index = 39, + label = "CsJ-CsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 106, - label = "CsJ-3-CsCsSs", + index = 40, + label = "CsJ-CsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 115, - label = "CsJ-3-Cd", + index = 52, + label = "CsJ-Cd", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} 3 R u0 {1,S} -4 R u0 {1,S} """, kinetics = None, ) entry( - index = 116, - label = "CsJ-3-CdHH", + index = 54, + label = "CsJ-CdH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} 3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 117, - label = "CsJ-3-CdCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( - index = 118, - label = "CsJ-3-CdCsCs", + index = 55, + label = "CsJ-CdCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 119, - label = "CsJ-3-CdSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( - index = 120, - label = "CsJ-3-CdSsSs", + index = 57, + label = "CsJ-CdSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} 3 Ss u0 {1,S} -4 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 121, - label = "CsJ-3-CdCsSs", + index = 67, + label = "CsJ-Ss", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 122, - label = "CsJ-3-CdOneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 123, - label = "CsJ-3-CdOneDeH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 124, - label = "CsJ-3-CdCdH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 125, - label = "CsJ-3-CdOneDeCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 126, - label = "CsJ-3-CdCdCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 127, - label = "CsJ-3-CdOneDeSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 128, - label = "CsJ-3-CdCdSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 129, - label = "CsJ-3-CdTwoDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Ss u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 131, - label = "CsJ-3-SsHH", + index = 69, + label = "CsJ-SsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Ss u0 {1,S} 3 H u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) - - entry( - index = 134, - label = "CsJ-3-SsSsH", + index = 70, + label = "CsJ-SsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 135, - label = "CsJ-3-SsSsSs", + index = 72, + label = "CsJ-SsSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Ss u0 {1,S} 3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 144, - label = "SJ-3", - group = -""" -1 *3 S u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 145, - label = "SsJ-3", - group = -""" -1 *3 Ss u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 146, - label = "SsJ-3-Cs", - group = -""" -1 *3 Ss u1 {2,S} -2 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 147, - label = "SsJ-3-Ss", - group = -""" -1 *3 Ss u1 {2,S} -2 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 148, - label = "SsJ-3-OneDe", + index = 82, + label = "SsJ", group = """ -1 *3 Ss u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 149, - label = "SsJ-3-Cd", - group = -""" -1 *3 Ss u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 *3 Ss u1 """, kinetics = None, ) entry( index = 150, - label = "S-HC", + label = "S-H", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 H u0 {1,S} -3 *4 C u0 {1,S} """, kinetics = None, ) entry( index = 151, - label = "S-CC", + label = "S-C", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 C u0 {1,S} -3 *4 C u0 {1,S} """, kinetics = None, ) entry( index = 152, - label = "S-CsC", + label = "S-Cs", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 Cs u0 {1,S} -3 *4 C u0 {1,S} """, kinetics = None, ) entry( index = 153, - label = "S-Cs(NonDe)C", + label = "S-Cs(NonDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 [H,Cs] u0 {2,S} 4 [H,Cs] u0 {2,S} 5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} """, kinetics = None, ) entry( index = 154, - label = "S-Cs(HHH)C", + label = "S-Cs(HHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 H u0 {2,S} 4 H u0 {2,S} 5 H u0 {2,S} -6 H u0 {2,S} """, kinetics = None, ) entry( index = 155, - label = "S-Cs(CsHH)C", + label = "S-Cs(CsHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 H u0 {2,S} 4 H u0 {2,S} -5 H u0 {2,S} -6 Cs u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 156, - label = "S-Cs(CsCsH)C", + label = "S-Cs(CsCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 H u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 H u0 {2,S} +4 Cs u0 {2,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 157, - label = "S-Cs(CsCsCs)C", + label = "S-Cs(CsCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Cs u0 {2,S} 4 Cs u0 {2,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 158, - label = "S-Cs(De)C", + label = "S-Cs(De)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO] u0 {2,S} +4 R u0 {2,S} 5 R u0 {2,S} -6 R u0 {2,S} """, kinetics = None, ) entry( index = 159, - label = "S-Cs(OneDe)C", + label = "S-Cs(OneDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO] u0 {2,S} +4 [H,Cs] u0 {2,S} 5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} """, kinetics = None, ) entry( index = 160, - label = "S-Cs(CdHH)C", + label = "S-Cs(CdHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 Cd u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Cd u0 {2,S} +4 H u0 {2,S} 5 H u0 {2,S} -6 H u0 {2,S} """, kinetics = None, ) entry( index = 161, - label = "S-Cs(CdCsH)C", + label = "S-Cs(CdCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 Cd u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Cd u0 {2,S} +4 Cs u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 162, - label = "S-Cs(CdCsCs)C", + label = "S-Cs(CdCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 Cd u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Cd u0 {2,S} +4 Cs u0 {2,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 163, - label = "S-Cs(CtHH)C", + label = "S-Cs(CtHH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 Ct u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Ct u0 {2,S} +4 H u0 {2,S} 5 H u0 {2,S} -6 H u0 {2,S} """, kinetics = None, ) entry( index = 164, - label = "S-Cs(CtCsH)C", + label = "S-Cs(CtCsH)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 Ct u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Ct u0 {2,S} +4 Cs u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 165, - label = "S-Cs(CtCsCs)C", + label = "S-Cs(CtCsCs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} -4 Ct u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Ct u0 {2,S} +4 Cs u0 {2,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 166, - label = "S-Cs(TwoDe)C", + label = "S-Cs(TwoDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO] u0 {2,S} 4 [Cd,Ct,Cb,CO] u0 {2,S} -5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [H,Cs] u0 {2,S} +5 [H,Cs] u0 {2,S} """, kinetics = None, ) entry( index = 167, - label = "S-Cs(ThreeDe)C", + label = "S-Cs(ThreeDe)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *4 C u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO] u0 {2,S} 4 [Cd,Ct,Cb,CO] u0 {2,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} -6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, ) entry( index = 168, - label = "S-CtC", + label = "S-Ct", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 Ct u0 {1,S} -3 *4 C u0 {1,S} """, kinetics = None, ) entry( index = 169, - label = "S-CbC", + label = "S-Cb", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 Cb u0 {1,S} -3 *4 C u0 {1,S} """, kinetics = None, ) entry( index = 170, - label = "S-CdC", + label = "S-Cd", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 *4 C u0 {1,S} -4 C u0 {2,D} +1 *1 Ss u0 {2,S} +2 *2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) entry( index = 171, - label = "S-Cds(H)C", + label = "S-Cds(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 Cd u0 {1,S} {4,D} {5,S} -3 *4 C u0 {1,S} 4 C u0 {2,D} 5 H u0 {2,S} """, @@ -1143,315 +877,71 @@ entry( index = 172, - label = "S-Cds(Cs)C", + label = "S-Cds(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 *4 C u0 {1,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 173, - label = "S-CSs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 S u0 {1,S} -3 *2 C u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 174, - label = "S-CsSs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 175, - label = "S-Cs(HHH)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 176, - label = "S-Cs(CsHH)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 177, - label = "S-Cs(CsCsH)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 178, - label = "S-Cs(CsCsCs)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 179, - label = "S-CtSs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Ct u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 180, - label = "S-CbSs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cb u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 181, - label = "S-CdSs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 182, - label = "S-Cds(H)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 183, - label = "S-Cds(Cs)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +1 *1 Ss u0 {2,S} +2 *2 Cd u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} +4 Cs u0 {2,S} """, kinetics = None, ) entry( index = 184, - label = "S-SC", + label = "S-S", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 S u0 {1,S} -3 *4 C u0 {1,S} """, kinetics = None, ) entry( index = 185, - label = "S-SsC", + label = "S-Ss", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 Ss u0 {2,S} 2 *2 Ss u0 {1,S} -3 *4 C u0 {1,S} """, kinetics = None, ) entry( index = 186, - label = "S-Ss(H)C", + label = "S-Ss(H)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 *4 C u0 {1,S} -4 H u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Ss u0 {1,S} {3,S} +3 H u0 {2,S} """, kinetics = None, ) entry( index = 187, - label = "S-Ss(Cs)C", + label = "S-Ss(Cs)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 *4 C u0 {1,S} -4 Cs u0 {2,S} +1 *1 Ss u0 {2,S} +2 *2 Ss u0 {1,S} {3,S} +3 Cs u0 {2,S} """, kinetics = None, ) entry( index = 188, - label = "S-Ss(Ss)C", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 *4 C u0 {1,S} -4 Ss u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 189, - label = "S-HSs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 *4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 190, - label = "S-SsSs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 191, - label = "S-Ss(H)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Ss u0 {1,S} {4,S} -4 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 192, - label = "S-Ss(Cs)Ss", + label = "S-Ss(Ss)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *4 Ss u0 {1,S} -3 *2 Ss u0 {1,S} {4,S} -4 Cs u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 193, - label = "S-Ss(Ss)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 *4 Ss u0 {1,S} {4,S} -4 Ss u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 196, - label = "CsJ-3-Cs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 [H,Cs] u0 {1,S} -3 [H,Cs] u0 {1,S} -4 [H,Cs] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 197, - label = "CsJ-3-Ss", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 [H,Cs,Ss] u0 {1,S} -4 [H,Cs,Ss] u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 Ss u0 {1,S} {3,S} +3 Ss u0 {2,S} """, kinetics = None, ) @@ -1461,6 +951,8 @@ L1: XSYJ L2: XSR3J L3: XSR3J_S + L4: XSR3J_S_Cs + L4: XSR3J_S_Ss L3: XSR3J_D L2: XSR4J L3: XSR4J_SS @@ -1469,6 +961,7 @@ L3: XSR4J_DD L2: XSR5J L3: XSR5J_SSS + L4: XSR5J_SSS_CsRCs L3: XSR5J_SSD L3: XSR5J_SDS L3: XSR5J_DSS @@ -1478,98 +971,57 @@ L3: XSR5J_DDD L2: XSR6J L3: XSR6J_SSSS + L4: XSR6J_SSSS_CsRRCs L2: XSR7J L1: YJ L2: CJ L3: CdsJ - L4:CdsJ_C - L5: CdsJ_C-H - L5: CdsJ_C-Cs - L5: CdsJ_C-Ss - L5: CdsJ_C-Cd - L4: CdsJ_S - - L2: CsJ-3 - L3: CsJ-3-Ss - L4: CsJ-3-SsSsSs - L4: CsJ-3-SsSsH - L4: CsJ-3-SsHH - L4: CsJ-3-CsSsH - L4: CsJ-3-CsSsSs - L4: CsJ-3-CsCsSs - L3: CsJ-3-Cs - L4: CsJ-3-CsHH - L4: CsJ-3-CsCsH - L4: CsJ-3-CsCsCs - - L3: CsJ-3-Cd - L4: CsJ-3-CdHH - L4: CsJ-3-CdCsH - L4: CsJ-3-CdCsCs - L4: CsJ-3-CdSsH - L4: CsJ-3-CdSsSs - L4: CsJ-3-CdCsSs - L4: CsJ-3-CdOneDe - L5: CsJ-3-CdOneDeH - L6: CsJ-3-CdCdH - L5: CsJ-3-CdOneDeCs - L6: CsJ-3-CdCdCs - L5: CsJ-3-CdOneDeSs - L6: CsJ-3-CdCdSs - L4: CsJ-3-CdTwoDe - - L2: SJ-3 - L3: SsJ-3 - L4: SsJ-3-Cs - L4: SsJ-3-Ss - L4: SsJ-3-OneDe - L5: SsJ-3-Cd + L3: CsJ + L4: CsJ-Cd + L5: CsJ-CdCs + L5: CsJ-CdSs + L5: CsJ-CdH + L4: CsJ-Ss + L5: CsJ-SsCs + L5: CsJ-SsSs + L5: CsJ-SsH + L4: CsJ-Cs + L5: CsJ-CsCs + L5: CsJ-CsH + L4: CsJ-HH + L2: SsJ + L1: S-RR - L2: S-HC - L2: S-CC - L3: S-CsC - L4: S-Cs(NonDe)C - L5: S-Cs(HHH)C - L5: S-Cs(CsHH)C - L5: S-Cs(CsCsH)C - L5: S-Cs(CsCsCs)C - L4: S-Cs(De)C - L5: S-Cs(OneDe)C - L6: S-Cs(CdHH)C - L6: S-Cs(CdCsH)C - L6: S-Cs(CdCsCs)C - L6: S-Cs(CtHH)C - L6: S-Cs(CtCsH)C - L6: S-Cs(CtCsCs)C - L5: S-Cs(TwoDe)C - L5: S-Cs(ThreeDe)C - L3: S-CtC - L3: S-CbC - L3: S-CdC - L4: S-Cds(H)C - L4: S-Cds(Cs)C - L2: S-CSs - L3: S-CsSs - L4: S-Cs(HHH)Ss - L4: S-Cs(CsHH)Ss - L4: S-Cs(CsCsH)Ss - L4: S-Cs(CsCsCs)Ss - L3: S-CtSs - L3: S-CbSs - L3: S-CdSs - L4: S-Cds(H)Ss - L4: S-Cds(Cs)Ss - L2: S-SC - L3: S-SsC - L4: S-Ss(H)C - L4: S-Ss(Cs)C - L4: S-Ss(Ss)C - L2: S-HSs - L2: S-SsSs - L3: S-Ss(H)Ss - L3: S-Ss(Cs)Ss - L3: S-Ss(Ss)Ss + L2: S-H + L2: S-C + L3: S-Cs + L4: S-Cs(NonDe) + L5: S-Cs(HHH) + L5: S-Cs(CsHH) + L5: S-Cs(CsCsH) + L5: S-Cs(CsCsCs) + L4: S-Cs(De) + L5: S-Cs(OneDe) + L6: S-Cs(CdHH) + L6: S-Cs(CdCsH) + L6: S-Cs(CdCsCs) + L6: S-Cs(CtHH) + L6: S-Cs(CtCsH) + L6: S-Cs(CtCsCs) + L5: S-Cs(TwoDe) + L5: S-Cs(ThreeDe) + L3: S-Ct + L3: S-Cb + L3: S-Cd + L4: S-Cds(H) + L4: S-Cds(Cs) + L2: S-S + L3: S-Ss + L4: S-Ss(H) + L4: S-Ss(Cs) + L4: S-Ss(Ss) + """ ) diff --git a/input/kinetics/families/intra_substitutionS_cyclization/rules.py b/input/kinetics/families/intra_substitutionS_cyclization/rules.py index 2aab57b8fb..aa66c2866f 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/rules.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/rules.py @@ -23,7 +23,7 @@ entry( index = 2, - label = "XSR3J_S;SsJ-3-Cs;S-HC", + label = "XSR3J_S_Cs;SsJ;S-H", kinetics = ArrheniusEP( A = (5.42e+09, 's^-1'), n = 1.1, @@ -38,7 +38,7 @@ entry( index = 3, - label = "XSR3J_S;CsJ-3-CsHH;S-HC", + label = "XSR3J_S_Cs;CsJ-HH;S-H", kinetics = ArrheniusEP( A = (9.34e+10, 's^-1'), n = 0.6, @@ -53,7 +53,7 @@ entry( index = 4, - label = "XSR3J_S;CsJ-3-SsHH;S-HSs", + label = "XSR3J_S_Ss;CsJ-HH;S-H", kinetics = ArrheniusEP( A = (3.04e+11, 's^-1'), n = 0.5, @@ -68,7 +68,7 @@ entry( index = 5, - label = "XSR3J_S;SsJ-3-Cs;S-Cs(HHH)C", + label = "XSR3J_S_Ss;SsJ;S-H", kinetics = ArrheniusEP( A = (9.65e+11, 's^-1'), n = 1.1, @@ -83,7 +83,7 @@ entry( index = 6, - label = "XSR3J_S;CsJ-3-SsHH;S-Cs(HHH)Ss", + label = "XSR3J_S_Ss;CsJ-HH;S-Cs(HHH)", kinetics = ArrheniusEP( A = (1.76e+12, 's^-1'), n = 0.2, @@ -98,7 +98,7 @@ entry( index = 7, - label = "XSR3J_S;CsJ-3-SsHH;S-Ss(H)Ss", + label = "XSR3J_S_Ss;CsJ-HH;S-Ss(H)", kinetics = ArrheniusEP( A = (2.65e+12, 's^-1'), n = 0.1, @@ -113,7 +113,7 @@ entry( index = 8, - label = "XSR5J_SSS;CsJ-3-CsCsH;S-Cs(NonDe)C", + label = "XSR5J_SSS_CsRCs;CsJ-CsH;S-Cs(NonDe)", kinetics = ArrheniusEP( A = (27000, 's^-1'), n = 0, @@ -128,7 +128,7 @@ entry( index = 9, - label = "XSR6J_SSSS;CsJ-3-CsCsH;S-Cs(NonDe)C", + label = "XSR6J_SSSS_CsRRCs;CsJ-CsH;S-Cs(NonDe)", kinetics = ArrheniusEP( A = (270, 's^-1'), n = 0, diff --git a/input/kinetics/families/intra_substitutionS_isomerization/groups.py b/input/kinetics/families/intra_substitutionS_isomerization/groups.py index b2b7221b8a..6dc2c0db62 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/groups.py @@ -40,9 +40,8 @@ label = "S-RR", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 R u0 {1,S} -3 *2 R!H u0 {1,S} +1 *1 Ss u0 {2,S} +2 *2 R!H u0 {1,S} """, kinetics = None, ) @@ -54,8 +53,7 @@ """ 1 *3 R!H u1 {2,[S,D]} 2 *2 R!H u0 {1,[S,D]} {3,S} -3 *1 Ss u0 {2,S} {4,S} -4 R u0 {3,S} +3 *1 Ss u0 {2,S} """, kinetics = None, ) @@ -67,8 +65,7 @@ """ 1 *3 R!H u1 {2,S} 2 *2 R!H u0 {1,S} {3,S} -3 *1 Ss u0 {2,S} {4,S} -4 R u0 {3,S} +3 *1 Ss u0 {2,S} """, kinetics = None, ) @@ -80,8 +77,7 @@ """ 1 *3 R!H u1 {2,D} 2 *2 R!H u0 {1,D} {3,S} -3 *1 Ss u0 {2,S} {4,S} -4 R u0 {3,S} +3 *1 Ss u0 {2,S} """, kinetics = None, ) @@ -94,8 +90,7 @@ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} 3 *2 R!H u0 {2,[S,D]} {4,S} -4 *1 Ss u0 {3,S} {5,S} -5 R u0 {4,S} +4 *1 Ss u0 {3,S} """, kinetics = None, ) @@ -108,8 +103,20 @@ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *2 R!H u0 {2,S} {4,S} -4 *1 Ss u0 {3,S} {5,S} -5 R u0 {4,S} +4 *1 Ss u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1001, + label = "XSR4J_SS_Cs", + group = +""" +1 *3 R!H u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} +3 *2 R!H u0 {2,S} {4,S} +4 *1 Ss u0 {3,S} """, kinetics = None, ) @@ -122,8 +129,7 @@ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} 3 *2 R!H u0 {2,S} {4,S} -4 *1 Ss u0 {3,S} {5,S} -5 R u0 {4,S} +4 *1 Ss u0 {3,S} """, kinetics = None, ) @@ -136,8 +142,7 @@ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,D} 3 *2 R!H u0 {2,D} {4,S} -4 *1 Ss u0 {3,S} {5,S} -5 R u0 {4,S} +4 *1 Ss u0 {3,S} """, kinetics = None, ) @@ -150,8 +155,7 @@ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,D} 3 *2 R!H u0 {2,D} {4,S} -4 *1 Ss u0 {3,S} {5,S} -5 R u0 {4,S} +4 *1 Ss u0 {3,S} """, kinetics = None, ) @@ -165,8 +169,7 @@ 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} 3 *5 R!H u0 {2,[S,D]} {4,[S,D]} 4 *2 R!H u0 {3,[S,D]} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -180,8 +183,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -195,8 +197,7 @@ 2 *4 R!H u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -210,8 +211,7 @@ 2 *4 R!H u0 {1,S} {3,D} 3 *5 R!H u0 {2,D} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -225,8 +225,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -240,8 +239,7 @@ 2 *4 R!H u0 {1,S} {3,D} 3 *5 R!H u0 {2,D} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -255,8 +253,7 @@ 2 *4 R!H u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -270,8 +267,7 @@ 2 *4 R!H u0 {1,D} {3,D} 3 *5 R!H u0 {2,D} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -285,8 +281,7 @@ 2 *4 R!H u0 {1,D} {3,D} 3 *5 R!H u0 {2,D} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} {6,S} -6 R u0 {5,S} +5 *1 Ss u0 {4,S} """, kinetics = None, ) @@ -301,8 +296,7 @@ 3 *5 R!H u0 {2,[S,D]} {4,[S,D]} 4 *6 R!H u0 {3,[S,D]} {5,[S,D]} 5 *2 R!H u0 {4,[S,D]} {6,S} -6 *1 Ss u0 {5,S} {7,S} -7 R u0 {6,S} +6 *1 Ss u0 {5,S} """, kinetics = None, ) @@ -318,8 +312,7 @@ 4 *6 R!H u0 {3,[S,D]} {5,[S,D]} 5 *7 R!H u0 {4,[S,D]} {6,[S,D]} 6 *2 R!H u0 {5,[S,D]} {7,S} -7 *1 Ss u0 {6,S} {8,S} -8 R u0 {7,S} +7 *1 Ss u0 {6,S} """, kinetics = None, ) @@ -327,381 +320,187 @@ entry( index = 23, label = "CJ", - group = "OR{CsJ, CdsJ}", - kinetics = None, -) - -entry( - index = 24, - label = "CdsJ", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} +1 *3 C u1 """, kinetics = None, ) entry( index = 25, - label = "CdsJ-H", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 26, - label = "CdsJ-Cs", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 27, - label = "CdsJ-Ss", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 28, - label = "CdsJ-Cd", + label = "CdsJ", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *3 Cd u1 {2,D} +2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 35, + index = 36, label = "CsJ", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 36, + index = 37, label = "CsJ-Cs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} 3 R u0 {1,S} -4 R u0 {1,S} """, kinetics = None, ) entry( - index = 37, - label = "CsJ-CsHH", + index = 38, + label = "CsJ-HH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} 3 H u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( - index = 38, - label = "CsJ-CsCsH", + index = 39, + label = "CsJ-CsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 39, - label = "CsJ-CsCsCs", + index = 40, + label = "CsJ-CsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} """, kinetics = None, ) -entry( - index = 51, - label = "CsJ-Cd", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) entry( index = 52, - label = "CsJ-CdHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 53, - label = "CsJ-CdCsH", + label = "CsJ-Cd", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( index = 54, - label = "CsJ-CdCsCs", + label = "CsJ-CdH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 55, - label = "CsJ-CdSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 56, - label = "CsJ-CdSsSs", + label = "CsJ-CdCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( index = 57, - label = "CsJ-CdCsSs", + label = "CsJ-CdSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 Ss u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 66, + index = 67, label = "CsJ-Ss", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Ss u0 {1,S} 3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 67, - label = "CsJ-SsHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 68, - label = "CsJ-SsCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} """, kinetics = None, ) entry( index = 69, - label = "CsJ-SsCsCs", + label = "CsJ-SsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Ss u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 70, - label = "CsJ-SsSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 71, - label = "CsJ-SsSsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 72, - label = "CsJ-SsCsSs", + label = "CsJ-SsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Ss u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 80, - label = "SJ", - group = -""" -1 *3 S u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 81, - label = "SsJ", + index = 72, + label = "CsJ-SsSs", group = """ -1 *3 Ss u1 {2,S} -2 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Ss u0 {1,S} +3 Ss u0 {1,S} """, kinetics = None, ) entry( index = 82, - label = "SsJ-Cs", - group = -""" -1 *3 Ss u1 {2,S} -2 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 83, - label = "SsJ-Ss", - group = -""" -1 *3 Ss u1 {2,S} -2 Ss u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 84, - label = "SsJ-OneDe", - group = -""" -1 *3 Ss u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 85, - label = "SsJ-Cd", + label = "SsJ", group = """ -1 *3 Ss u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 *3 Ss u1 """, kinetics = None, ) @@ -1315,6 +1114,7 @@ L3: XSR3J_D L2: XSR4J L3: XSR4J_SS + L4: XSR4J_SS_Cs L3: XSR4J_SD L3: XSR4J_DS L3: XSR4J_DD @@ -1329,38 +1129,26 @@ L3: XSR5J_DDD L2: XSR6J L2: XSR7J + L1: YJ L2: CJ L3: CdsJ - L4: CdsJ-H - L4: CdsJ-Cs - L4: CdsJ-Ss - L4: CdsJ-Cd L3: CsJ - L4: CsJ-Cs - L5: CsJ-CsHH - L5: CsJ-CsCsH - L5: CsJ-CsCsCs L4: CsJ-Cd - L5: CsJ-CdHH - L5: CsJ-CdCsH - L5: CsJ-CdCsCs - L5: CsJ-CdSsH - L5: CsJ-CdSsSs - L5: CsJ-CdCsSs + L5: CsJ-CdCs + L5: CsJ-CdSs + L5: CsJ-CdH L4: CsJ-Ss - L5: CsJ-SsHH - L5: CsJ-SsCsH - L5: CsJ-SsCsCs - L5: CsJ-SsSsH - L5: CsJ-SsSsSs - L5: CsJ-SsCsSs - L2: SJ - L3: SsJ - L4: SsJ-Cs - L4: SsJ-Ss - L4: SsJ-OneDe - L5: SsJ-Cd + L5: CsJ-SsCs + L5: CsJ-SsSs + L5: CsJ-SsH + L4: CsJ-Cs + L5: CsJ-CsCs + L5: CsJ-CsH + L4: CsJ-HH + + L2: SsJ + L1: S-RR L2: S-HC L2: S-CC @@ -1403,9 +1191,9 @@ L4: S-Ss(Ss)C L2: S-HSs L2: S-SsSs - L3: S-Ss(H)Ss L3: S-Ss(Cs)Ss L3: S-Ss(Ss)Ss + L3: S-Ss(H)Ss """ ) diff --git a/input/kinetics/families/intra_substitutionS_isomerization/rules.py b/input/kinetics/families/intra_substitutionS_isomerization/rules.py index 8ed68156e9..7bc7ca9861 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/rules.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/rules.py @@ -23,7 +23,7 @@ entry( index = 2, - label = "XSR3J_S;CsJ-SsHH;S-Cs(HHH)Ss", + label = "XSR3J_S;CsJ-HH;S-Cs(HHH)Ss", kinetics = ArrheniusEP( A = (3.29e+11, 's^-1'), n = 0.211, @@ -38,7 +38,7 @@ entry( index = 3, - label = "XSR4J_SS;CsJ-CsHH;S-HSs", + label = "XSR4J_SS_Cs;CsJ-HH;S-HSs", kinetics = ArrheniusEP( A = (2.88e+11, 's^-1'), n = 0.108, diff --git a/input/kinetics/families/ketoenol/groups.py b/input/kinetics/families/ketoenol/groups.py index c3c25b6343..2c490943b9 100644 --- a/input/kinetics/families/ketoenol/groups.py +++ b/input/kinetics/families/ketoenol/groups.py @@ -25,7 +25,7 @@ label = 'R1_doublebond', group = """ -1 *1 R u0 +1 *1 R!H u0 """, kinetics = None, ) @@ -35,7 +35,7 @@ label = 'R2_doublebond', group = """ -1 *2 R u0 +1 *2 R!H u0 """, kinetics = None, ) @@ -55,10 +55,10 @@ label = "R_ROR", group = """ -1 *1 R u0 {2,D} -2 *2 R u0 {1,D} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 R u0 {3,S} +1 *1 R!H u0 {2,D} +2 *2 R!H u0 {1,D} {3,S} +3 *3 O u0 {2,S} {4,S} +4 *4 R u0 {3,S} """, kinetics = None, ) @@ -211,16 +211,16 @@ """ L1: R_ROR L1: R1_doublebond - L2: R1_doublebond_CH2 L2: R1_doublebond_CHR L3: R1_doublebond_CHCH3 L2: R1_doublebond_S + L2: R1_doublebond_CH2 L1: R2_doublebond - L2: R2_doublebond_H L2: R2_doublebond_Cs L3: R2_doublebond_CH3 L3: R2_doublebond_CsC L4: R2_doublebond_CH2CH3 + L2: R2_doublebond_H L1: R_O L2: R_O_H L2: R_O_R diff --git a/input/solvation/groups/abraham.py b/input/solvation/groups/abraham.py index 42ec119a32..df835ce4ad 100644 --- a/input/solvation/groups/abraham.py +++ b/input/solvation/groups/abraham.py @@ -1104,7 +1104,7 @@ label = "Sds", group = """ -1 * Sd u0 {2,S} {3,S} +1 * Sd u0 p1 {2,S} {3,S} 2 R u0 {1,S} 3 R u0 {1,S} """, @@ -1121,7 +1121,7 @@ """, ) -#removed until we have aromatic sulfurs +#remove until we have hypervalent sulfur # entry( # index = 35, # label = "SdsOsOdOd", diff --git a/input/thermo/groups/radical.py b/input/thermo/groups/radical.py index debdc4e8a9..4b0e448b0a 100644 --- a/input/thermo/groups/radical.py +++ b/input/thermo/groups/radical.py @@ -7498,7 +7498,7 @@ label = "RJ2_triplet", group = """ -1 * R u2 +1 * R!H u2 """, thermo = u'CJ2_triplet', shortDesc = u"""""", @@ -8002,8 +8002,8 @@ label = "CO", group = """ -1 * Ct u0 p1 {2,T} -2 Ot u0 p1 {1,T} +1 * Ct u0 p1 c-1 {2,T} +2 Ot u0 p1 c+1 {1,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8109,7 +8109,7 @@ label = "RJ3", group = """ -1 * R u3 +1 * R!H u3 """, thermo = u'CJ3', shortDesc = u"""""",