diff --git a/input/kinetics/families/Cyclic_Ether_Formation/groups.py b/input/kinetics/families/Cyclic_Ether_Formation/groups.py index f0eb95faa5..861d6b1f22 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/groups.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/groups.py @@ -1245,26 +1245,26 @@ L3: R3OOJ L3: R3OOH L4: R3OOH_SS - L4: R3OOH_SSCO + L5: R3OOH_SSCO L4: R3OOH_SD L4: R3OOH_DS L3: R3OOR L4: R3OOR_SS - L4: R3OOR_SSCO + L5: R3OOR_SSCO L4: R3OOR_SD L4: R3OOR_DS L2: R4OO L3: R4OOJ L3: R4OOH L4: R4OOH_SSS - L4: R4OOH_SSSCO + L5: R4OOH_SSSCO L4: R4OOH_SSD L4: R4OOH_SDS L4: R4OOH_DSS L4: R4OOH_DSD L3: R4OOR L4: R4OOR_SSS - L4: R4OOR_SSSCO + L5: R4OOR_SSSCO L4: R4OOR_SSD L4: R4OOR_SDS L4: R4OOR_DSS @@ -1273,7 +1273,7 @@ L3: R5OOJ L3: R5OOH L4: R5OOH_SSSS - L4: R5OOH_SSSSCO + L5: R5OOH_SSSSCO L4: R5OOH_SSSD L4: R5OOH_SSDS L4: R5OOH_SDSS @@ -1282,7 +1282,7 @@ L4: R5OOH_DSDS L3: R5OOR L4: R5OOR_SSSS - L4: R5OOR_SSSSCO + L5: R5OOR_SSSSCO L4: R5OOR_SSSD L4: R5OOR_SSDS L4: R5OOR_SDSS diff --git a/input/kinetics/families/Disproportionation/groups.py b/input/kinetics/families/Disproportionation/groups.py index f6dace9f0d..e0231c0cfd 100644 --- a/input/kinetics/families/Disproportionation/groups.py +++ b/input/kinetics/families/Disproportionation/groups.py @@ -2720,13 +2720,12 @@ L2: Y_2centerbirad L3: O2b L3: C2b - L3: S2b + L3: S2b L2: Y_1centerbirad L3: CO_birad_triplet L3: O_atom_triplet L3: CH2_triplet L3: NH_triplet - L2: H_rad L2: Y_rad L3: Ct_rad L4: Ct_rad/Ct @@ -2811,6 +2810,7 @@ L5: N3d_rad/N L3: N5_rad L4: N5d_rad + L3: H_rad L1: XH_Rrad_birad L2: XH_Rrad L3: XH_s_Rrad @@ -2852,7 +2852,7 @@ L6: C/H2/Nd_COrad L6: C/H2/Nd_Orad L6: C/H2/Nd_Nrad - L6: C/H2/Nd_Srad + L6: C/H2/Nd_Srad L5: C/H2/De_Rrad L6: C/H2/De_Csrad L7: C/H2/De_Csrad/H/Cd diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index f51b15018d..8811730822 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -533,10 +533,10 @@ label = "Cd/H/OneDe", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N] u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N3t,N3b,N5d,N5dd,N5t,N5b] u0 {1,S} 5 R u0 {2,S} """, kinetics = None, @@ -6678,8 +6678,8 @@ L8: O_rad/Cd\Cs_Cd\H2 L8: O_rad/Cd\Cs_Cd\H\Cs L8: O_rad/Cd\Cs_Cd\Cs2 - L6: InChI=1S/NO3/c2-1(3)4 L6: O_rad/OneDeN + L7: InChI=1S/NO3/c2-1(3)4 L3: S_rad L4: S_pri_rad L4: S_sec_rad diff --git a/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py index 604136ef12..2f50f08a2c 100644 --- a/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py @@ -1079,7 +1079,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -1087,24 +1087,26 @@ entry( index = 182, - label = "radadd_intra_csHNd", + label = "radadd_intra_csHHNd", group = """ -1 *1 Cs u0 {2,S} {3,S} -2 *2 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} 3 [Cs,O] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 183, - label = "radadd_intra_csHDe", + label = "radadd_intra_csHHDe", group = """ -1 *1 Cs u0 {2,S} {3,S} -2 *2 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1115,7 +1117,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 [Cs,O] u0 {1,S} 4 [Cs,O] u0 {1,S} """, @@ -1128,7 +1130,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *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} """, @@ -1141,7 +1143,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *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} """, @@ -1174,7 +1176,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 R u0 {1,S} """, kinetics = None, @@ -1186,7 +1188,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -1198,7 +1200,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 [Cs,O] u0 {1,S} """, kinetics = None, @@ -1210,7 +1212,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, @@ -1222,7 +1224,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,D} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 Cd u0 {1,D} """, kinetics = None, @@ -1234,7 +1236,7 @@ group = """ 1 *1 CO u0 {2,S} {3,D} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 O u0 {1,D} """, kinetics = None, @@ -1246,7 +1248,7 @@ group = """ 1 *1 Ct u0 {2,S} {3,T} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 Ct u0 {1,T} """, kinetics = None, @@ -1324,8 +1326,8 @@ L1: radadd_intra L2: radadd_intra_cs L3: radadd_intra_cs2H - L3: radadd_intra_csHNd - L3: radadd_intra_csHDe + L4: radadd_intra_csHHNd + L4: radadd_intra_csHHDe L3: radadd_intra_csNdNd L3: radadd_intra_csNdDe L3: radadd_intra_csDeDe diff --git a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py index 96aa515df0..2489ef3240 100644 --- a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py @@ -2548,7 +2548,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -2556,24 +2556,26 @@ entry( index = 182, - label = "radadd_intra_csHNd", + label = "radadd_intra_csHHNd", group = """ -1 *1 Cs u0 {2,S} {3,S} -2 *2 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} 3 [Cs,O] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 183, - label = "radadd_intra_csHDe", + label = "radadd_intra_csHHDe", group = """ -1 *1 Cs u0 {2,S} {3,S} -2 *2 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -2584,7 +2586,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 [Cs,O] u0 {1,S} 4 [Cs,O] u0 {1,S} """, @@ -2597,7 +2599,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *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} """, @@ -2610,7 +2612,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *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} """, @@ -2643,7 +2645,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 R u0 {1,S} """, kinetics = None, @@ -2655,7 +2657,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -2667,7 +2669,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 [Cs,O] u0 {1,S} """, kinetics = None, @@ -2679,7 +2681,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, @@ -2691,7 +2693,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,D} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 Cd u0 {1,D} """, kinetics = None, @@ -2703,7 +2705,7 @@ group = """ 1 *1 CO u0 {2,S} {3,D} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 O u0 {1,D} """, kinetics = None, @@ -2715,7 +2717,7 @@ group = """ 1 *1 Ct u0 {2,S} {3,T} -2 *2 H u0 {1,S} +2 *4 H u0 {1,S} 3 Ct u0 {1,T} """, kinetics = None, @@ -2886,8 +2888,8 @@ L1: radadd_intra L2: radadd_intra_cs L3: radadd_intra_cs2H - L3: radadd_intra_csHNd - L3: radadd_intra_csHDe + L4: radadd_intra_csHHNd + L4: radadd_intra_csHHDe L3: radadd_intra_csNdNd L3: radadd_intra_csNdDe L3: radadd_intra_csDeDe diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py index c8db130859..3e565be9f7 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py @@ -13359,10 +13359,10 @@ label = "Ct-De_Ct-Cs", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 Cs u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) @@ -13400,9 +13400,8 @@ """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} -3 Ct u0 {1,S} {5,T} +3 Cd u0 {1,S} 4 Cs u0 {2,S} -5 Ct u0 {3,T} """, kinetics = None, ) @@ -13423,14 +13422,13 @@ entry( index = 867, - label = "Ct-C=S_Ct-Cs", + label = "Ct-CS_Ct-Cs", group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Cs u0 {2,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -17265,22 +17263,22 @@ L9: Cds-CdH_Cds-COSs L9: Cds-CdH_Cds-CdSs L9: Cds-CdH_Cds-C=SSs - L7: Cds-CdH_Cds-TwoDe - L8: Cds-CdH_Cds-CtCt - L8: Cds-CdH_Cds-CtCb - L8: Cds-CdH_Cds-CtCO - L8: Cds-CdH_Cds-CbCb - L8: Cds-CdH_Cds-CbCO - L8: Cds-CdH_Cds-COCO - L8: Cds-CdH_Cds-CdCt - L8: Cds-CdH_Cds-CdCb - L8: Cds-CdH_Cds-CdCO - L8: Cds-CdH_Cds-CtC=S - L8: Cds-CdH_Cds-CbC=S - L8: Cds-CdH_Cds-COC=S - L8: Cds-CdH_Cds-CdCd - L8: Cds-CdH_Cds-CdC=S - L8: Cds-CdH_Cds-C=SC=S + L8: Cds-CdH_Cds-TwoDe + L9: Cds-CdH_Cds-CtCt + L9: Cds-CdH_Cds-CtCb + L9: Cds-CdH_Cds-CtCO + L9: Cds-CdH_Cds-CbCb + L9: Cds-CdH_Cds-CbCO + L9: Cds-CdH_Cds-COCO + L9: Cds-CdH_Cds-CdCt + L9: Cds-CdH_Cds-CdCb + L9: Cds-CdH_Cds-CdCO + L9: Cds-CdH_Cds-CtC=S + L9: Cds-CdH_Cds-CbC=S + L9: Cds-CdH_Cds-COC=S + L9: Cds-CdH_Cds-CdCd + L9: Cds-CdH_Cds-CdC=S + L9: Cds-CdH_Cds-C=SC=S L6: Cds-C=SH_Cds L5: Cds-OneDeCs_Cds L6: Cds-CtCs_Cds @@ -17424,22 +17422,22 @@ L9: Cds-CdCs_Cds-COSs L9: Cds-CdCs_Cds-CdSs L9: Cds-CdCs_Cds-C=SSs - L7: Cds-CdCs_Cds-TwoDe - L8: Cds-CdCs_Cds-CtCt - L8: Cds-CdCs_Cds-CtCb - L8: Cds-CdCs_Cds-CtCO - L8: Cds-CdCs_Cds-CbCb - L8: Cds-CdCs_Cds-CbCO - L8: Cds-CdCs_Cds-COCO - L8: Cds-CdCs_Cds-CdCt - L8: Cds-CdCs_Cds-CdCb - L8: Cds-CdCs_Cds-CdCO - L8: Cds-CdCs_Cds-CtC=S - L8: Cds-CdCs_Cds-CbC=S - L8: Cds-CdCs_Cds-COC=S - L8: Cds-CdCs_Cds-CdCd - L8: Cds-CdCs_Cds-CdC=S - L8: Cds-CdCs_Cds-C=SC=S + L8: Cds-CdCs_Cds-TwoDe + L9: Cds-CdCs_Cds-CtCt + L9: Cds-CdCs_Cds-CtCb + L9: Cds-CdCs_Cds-CtCO + L9: Cds-CdCs_Cds-CbCb + L9: Cds-CdCs_Cds-CbCO + L9: Cds-CdCs_Cds-COCO + L9: Cds-CdCs_Cds-CdCt + L9: Cds-CdCs_Cds-CdCb + L9: Cds-CdCs_Cds-CdCO + L9: Cds-CdCs_Cds-CtC=S + L9: Cds-CdCs_Cds-CbC=S + L9: Cds-CdCs_Cds-COC=S + L9: Cds-CdCs_Cds-CdCd + L9: Cds-CdCs_Cds-CdC=S + L9: Cds-CdCs_Cds-C=SC=S L6: Cds-C=SCs_Cds L5: Cds-OneDeSs_Cds L6: Cds-CtSs_Cds @@ -17657,7 +17655,7 @@ L5: Ct-CO_Ct-Cs L5: Ct-Cd_Ct-Cs L5: Ct-Ct_Ct-Cs - L5: Ct-C=S_Ct-Cs + L5: Ct-CS_Ct-Cs L4: Ct-De_Ct-De L5: Ct-Ct_Ct-Ct L5: Ct-Cd_Ct-Ct diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 951c9e8050..202b94966f 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -76,7 +76,7 @@ Ea = (6.589, 'kcal/mol', '+|-', 0.024), T0 = (1, 'K'), ), - reference = "", + reference = None, referenceType = "theory", shortDesc = u"""nyee TST calculations at CBS-QB3 level with hindered rotors level""", longDesc = diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index e18400033e..9d2be89dc2 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -3046,11 +3046,10 @@ entry( index = 198, - label = "C=S_rad_out", + label = "CS_rad_out", group = """ -1 *1 Cd u1 {2,D} -2 Sd u0 {1,D} +1 *1 CS u1 """, kinetics = None, ) @@ -4126,7 +4125,7 @@ L2: Ct_rad_out L2: Cb_rad_out L2: CO_rad_out - L2: C=S_rad_out + L2: CS_rad_out L2: C_rad_out_single L3: C_rad_out_2H L3: C_rad_out_1H diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index 39b5435032..9cf5b66c84 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -101,7 +101,7 @@ Ea = (8.231, 'kcal/mol', '+|-', 1.00), T0 = (1, 'K'), ), - reference = "", + reference = None, referenceType = "theory", shortDesc = u"""TST calculations at M08SO/MG3S level by edames""", longDesc = diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py index 0aa52625c6..e1d9014286 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py @@ -9,6 +9,8 @@ template(reactants=["XSYJ"], products=["XYSJ"], ownReverse=False) +reverse = "Ring_Opening_bySradical" + recipe(actions=[ ['BREAK_BOND', '*1', 'S', '*2'], ['FORM_BOND', '*1', 'S', '*3'], @@ -1595,10 +1597,10 @@ L4: CdsJ-Cd L3: CdsJ-2 L4: CdsJ_C-2 - L4: CdsJ_C-Cs2 - L4: CdsJ_C-Ss2 + L5: CdsJ_C-Cs2 + L5: CdsJ_C-Ss2 + L5: CdsJ_C-Cd2 L4: CdsJ_S-2 - L4: CdsJ_C-Cd2 L3: CsJ L4: CsJ-Cs L5: CsJ-CsHH diff --git a/input/statmech/groups/groups.py b/input/statmech/groups/groups.py index f68c96c9e1..e5deaea39f 100644 --- a/input/statmech/groups/groups.py +++ b/input/statmech/groups/groups.py @@ -9,7 +9,7 @@ entry( index = -1, label = "R!H", - group = "OR{R!Hx0, R!Hx1, R!Hx2, R!Hx3}", + group = "OR{R!Hx0, R!Hx1, R!Hx2_trip, R!Hx3_quart}", statmech = None, shortDesc = u"""""", longDesc = @@ -618,7 +618,7 @@ group = """ 1 * N u0 {2,S} {5,S} {6,S} -2 C u0 {1,S} {3,S} {4,D} +2 CO u0 {1,S} {3,S} {4,D} 3 C u0 {2,S} 4 O u0 {2,D} 5 H u0 {1,S} @@ -660,7 +660,7 @@ group = """ 1 * N u0 {2,S} {5,S} {6,S} -2 C u0 {1,S} {3,S} {4,D} +2 CO u0 {1,S} {3,S} {4,D} 3 C u0 {2,S} 4 O u0 {2,D} 5 C u0 {1,S} @@ -694,7 +694,7 @@ group = """ 1 * N u0 {2,S} {5,S} {6,S} -2 C u0 {1,S} {3,S} {4,D} +2 CO u0 {1,S} {3,S} {4,D} 3 C u0 {2,S} 4 O u0 {2,D} 5 C u0 {1,S} @@ -729,10 +729,10 @@ """ 1 * N u0 {2,S} {3,S} {6,S} 2 H u0 {1,S} -3 C u0 {1,S} {4,D} {5,S} +3 CO u0 {1,S} {4,D} {5,S} 4 O u0 {3,D} 5 R u0 {3,S} -6 C u0 {1,S} {7,D} {8,S} +6 CO u0 {1,S} {7,D} {8,S} 7 O u0 {6,D} 8 R u0 {6,S} """, @@ -901,7 +901,8 @@ """ 1 * N u0 {2,D} {3,S} 2 O u0 {1,D} -3 O u0 {1,S} +3 O u0 {1,S} {4,S} +4 R u0 {3,S} """, statmech = GroupFrequencies( frequencies = [ @@ -1244,10 +1245,10 @@ entry( index = -1, - label = "R!Hx2", + label = "R!Hx2_trip", group = """ -1 * R!H u[0,2] +1 * R!H u2 """, statmech = None, shortDesc = u"""""", @@ -1329,10 +1330,10 @@ entry( index = -1, - label = "R!Hx3", + label = "R!Hx3_quart", group = """ -1 * R!H u[1,3] +1 * R!H u3 """, statmech = None, shortDesc = u"""""", @@ -1368,13 +1369,13 @@ L4: COOC L4: Peroxy L3: N_R0 - L4: Amide_pri - L4: Amide_sec - L4: Amide_ter - L4: Imide L4: Amine_pri + L5: Amide_pri L4: Amine_sec + L5: Amide_sec + L5: Imide L4: Amine_ter + L5: Amide_ter L4: Nitrile L4: Nitroso L5: Nitrites @@ -1391,12 +1392,12 @@ L4: RsCrsR2 L3: O_R1 L4: Oxy - L2: R!Hx2 + L2: R!Hx2_trip L3: C_R2 L4: RsCHrr L4: RdCrr L4: RsCrrsR - L2: R!Hx3 + L2: R!Hx3_quart """ ) diff --git a/input/thermo/groups/group.py b/input/thermo/groups/group.py index cb57116913..abdb505aa7 100644 --- a/input/thermo/groups/group.py +++ b/input/thermo/groups/group.py @@ -278,7 +278,8 @@ group = """ 1 * Cb u0 {2,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, thermo = u'Cb-(Cds-Cds)', shortDesc = u"""""", @@ -778,7 +779,8 @@ """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, thermo = u'Ct-Ct(Cds-Cds)', shortDesc = u"""""", @@ -1753,116 +1755,6 @@ """, ) -entry( - index = 1183, - label = "C=S-HH", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.08,10.34,11.51,12.5,14.07,15.25,17.14],'cal/(mol*K)'), - H298 = (27.71,'kcal/mol'), - S298 = (56.51,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = -u""" - -""", -) - -entry( - index = 1189, - label = "C=S-SsH", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ss u0 {1,S} -4 H u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.38,9.78,10.83,11.66,12.86,13.71,14.87],'cal/(mol*K)'), - H298 = (21.55,'kcal/mol'), - S298 = (34.41,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = -u""" - -""", -) - -entry( - index = 1457, - label = "CS-OsH", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Os u0 {1,S} -4 H u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.48,5.3,6.09,6.82,8.05,8.99,10.37],'cal/(mol*K)'), - H298 = (2.85,'kcal/mol'), - S298 = (30.14,'cal/(mol*K)'), - ), - shortDesc = u"""CAC 1d-HR calc""", - longDesc = -u""" - -""", -) - -entry( - index = 1459, - label = "CS-OsOs", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Os u0 {1,S} -4 Os u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.08,3.59,3.9,4.03,3.99,3.75,3.23],'cal/(mol*K)'), - H298 = (-22.72,'kcal/mol'), - S298 = (2.67,'cal/(mol*K)'), - ), - shortDesc = u"""CAC CBS-QB3 1Dhr calc""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "C=S-SsSs", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - entry( index = 54, label = "Cds-OdCH", @@ -1952,8 +1844,9 @@ """ 1 * CO u0 {2,D} {3,S} {4,S} 2 Od u0 {1,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {5,D} 4 H u0 {1,S} +5 C u0 {3,D} """, thermo = u'Cds-Od(Cds-Cds)H', shortDesc = u"""""", @@ -2082,237 +1975,6 @@ """, ) -entry( - index = -1, - label = "C=S-CH", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 C u0 {1,S} -4 H u0 {1,S} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 1184, - label = "C=S-CsH", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.11,9.03,9.88,10.61,11.74,12.55,13.82],'cal/(mol*K)'), - H298 = (27.32,'kcal/mol'), - S298 = (37.56,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = -u""" - -""", -) - -entry( - index = 1185, - label = "C=S-CdsH", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} -4 H u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.59,9.38,10.81,11.85,13.18,13.95,14.81],'cal/(mol*K)'), - H298 = (24.05,'kcal/mol'), - S298 = (34.35,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "C=S-(Cds-Cd)H", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 [Cd,Cdd,CO] u0 {3,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "C=S-(Cds-Cds)H", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 Cd u0 {3,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "C=S-(Cds-Cdd)H", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 Cdd u0 {3,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "C=S-(Cds-Cdd-Sd)H", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 Sd u0 {5,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "C=S-(Cds-Cdd-Cd)H", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 C u0 {5,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 1188, - label = "C=S-C=SH", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 Sd u0 {3,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.79,9.18,10.41,11.42,12.82,13.63,14.54],'cal/(mol*K)'), - H298 = (26.96,'kcal/mol'), - S298 = (35.65,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = -u""" - -""", -) - -entry( - index = 1186, - label = "C=S-CtH", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ct u0 {1,S} -4 H u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.46,8.91,10.01,10.83,11.98,12.74,13.87],'cal/(mol*K)'), - H298 = (30.83,'kcal/mol'), - S298 = (37.16,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = -u""" - -""", -) - -entry( - index = 1187, - label = "C=S-CbH", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cb u0 {1,S} -4 H u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.45,9.84,10.94,11.78,12.97,13.76,14.77],'cal/(mol*K)'), - H298 = (24.71,'kcal/mol'), - S298 = (34.15,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = -u""" - -""", -) - entry( index = 65, label = "Cds-OdCOs", @@ -2402,8 +2064,9 @@ """ 1 * CO u0 {2,D} {3,S} {4,S} 2 Od u0 {1,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {5,D} 4 Os u0 {1,S} +5 C u0 {3,D} """, thermo = u'Cds-Od(Cds-Cds)Os', shortDesc = u"""""", @@ -2537,217 +2200,6 @@ """, ) -entry( - index = 1205, - label = "C=S-CSs", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 C u0 {1,S} -4 Ss u0 {1,S} -""", - thermo = u'C=S-CsSs', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 1206, - label = "C=S-CsSs", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.4,8.38,9.16,9.8,10.72,11.25,11.66],'cal/(mol*K)'), - H298 = (21.35,'kcal/mol'), - S298 = (14.52,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "C=S-CdsSs", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "C=S-(Cds-Cd)Ss", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ss u0 {1,S} -5 [Cd,Cdd,CO] u0 {3,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "C=S-(Cds-Cds)Ss", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ss u0 {1,S} -5 Cd u0 {3,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "C=S-(Cds-Cdd)Ss", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ss u0 {1,S} -5 Cdd u0 {3,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "C=S-(Cds-Cdd-Sd)Ss", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ss u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 Sd u0 {5,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "C=S-(Cds-Cdd-Cd)Ss", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ss u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 C u0 {5,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "C=S-C=SSs", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ss u0 {1,S} -5 Sd u0 {3,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "C=S-CtSs", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ct u0 {1,S} -4 Ss u0 {1,S} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "C=S-CbSs", - group = -""" -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cb u0 {1,S} -4 Ss u0 {1,S} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - entry( index = 76, label = "Cds-OdCC", @@ -2837,8 +2289,9 @@ """ 1 * CO u0 {2,D} {3,S} {4,S} 2 Od u0 {1,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {5,D} 4 Cs u0 {1,S} +5 C u0 {3,D} """, thermo = u'Cds-Od(Cds-Cds)Cs', shortDesc = u"""""", @@ -2974,8 +2427,9 @@ """ 1 * CO u0 {2,D} {3,S} {4,S} 2 Od u0 {1,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {5,D} 4 CO u0 {1,S} +5 C u0 {3,D} """, thermo = u'Cds-Od(Cds-Cds)(Cds-Od)', shortDesc = u"""""", @@ -3070,8 +2524,10 @@ """ 1 * CO u0 {2,D} {3,S} {4,S} 2 Od u0 {1,D} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 C u0 {3,D} +6 C u0 {4,D} """, thermo = u'Cds-Od(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", @@ -3316,7 +2772,8 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 Od u0 {1,D} 3 Ct u0 {1,S} -4 Cd u0 {1,S} +4 Cd u0 {1,S} {5,D} +5 C u0 {4,D} """, thermo = u'Cds-OdCt(Cds-Cds)', shortDesc = u"""""", @@ -3484,7 +2941,8 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 Od u0 {1,D} 3 Cb u0 {1,S} -4 Cd u0 {1,S} +4 Cd u0 {1,S} {5,D} +5 C u0 {4,D} """, thermo = u'Cds-OdCb(Cds-Cds)', shortDesc = u"""""", @@ -3609,16 +3067,16 @@ ) entry( - index = -1, - label = "C=S-CC", + index = 120, + label = "Cds-CdHH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 C u0 {1,S} -4 C u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, - thermo = None, + thermo = u'Cds-CdsHH', shortDesc = u"""""", longDesc = u""" @@ -3627,22 +3085,22 @@ ) entry( - index = 1190, - label = "C=S-CsCs", + index = 121, + label = "Cds-CdsHH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.7,7.44,8.14,8.72,9.52,9.98,10.51],'cal/(mol*K)'), - H298 = (27.2,'kcal/mol'), - S298 = (18,'cal/(mol*K)'), + Cpdata = ([5.1,6.36,7.51,8.5,10.07,11.27,13.19],'cal/(mol*K)','+|-',[0.07,0.07,0.07,0.07,0.07,0.07,0.07]), + H298 = (6.26,'kcal/mol','+|-',0.19), + S298 = (27.61,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = u"""Cd-HH BENSON""", longDesc = u""" @@ -3650,22 +3108,41 @@ ) entry( - index = 1191, - label = "C=S-CdsCs", + index = 122, + label = "Cds-CddHH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} -4 Cs u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} +""", + thermo = u'Cds-(Cdd-Cd)HH', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 123, + label = "Cds-(Cdd-Od)HH", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 Od u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.79,9.21,10.13,10.71,11.25,11.42,11.35],'cal/(mol*K)'), - H298 = (26.19,'kcal/mol'), - S298 = (13.44,'cal/(mol*K)'), + Cpdata = ([12.08,13.91,15.4,16.64,18.61,20.1,22.47],'cal/(mol*K)','+|-',[0.07,0.07,0.07,0.07,0.07,0.07,0.07]), + H298 = (-11.34,'kcal/mol','+|-',0.19), + S298 = (57.47,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = u"""{CCO/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" @@ -3674,14 +3151,14 @@ entry( index = -1, - label = "C=S-(Cds-Cd)Cs", + label = "Cds-(Cdd-Sd)HH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 [Cd,Cdd,CO] u0 {3,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -3692,17 +3169,17 @@ ) entry( - index = -1, - label = "C=S-(Cds-Cds)Cs", + index = 124, + label = "Cds-(Cdd-Cd)HH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Cd u0 {3,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, - thermo = None, + thermo = u'Cds-CdsHH', shortDesc = u"""""", longDesc = u""" @@ -3711,17 +3188,16 @@ ) entry( - index = -1, - label = "C=S-(Cds-Cdd)Cs", + index = 125, + label = "Cds-CdOsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Cdd u0 {3,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 Os u0 {1,S} +4 H u0 {1,S} """, - thermo = None, + thermo = u'Cds-CdsOsH', shortDesc = u"""""", longDesc = u""" @@ -3730,19 +3206,22 @@ ) entry( - index = -1, - label = "C=S-(Cds-Cdd-Sd)Cs", + index = 126, + label = "Cds-CdsOsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 Sd u0 {5,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Os u0 {1,S} +4 H u0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.75,6.46,7.64,8.35,9.1,9.56,10.46],'cal/(mol*K)','+|-',[0.07,0.07,0.07,0.07,0.07,0.07,0.07]), + H298 = (2.03,'kcal/mol','+|-',0.19), + S298 = (6.2,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""Cd-OH BOZZELLI Hf vin-oh RADOM + C/Cd/H, S&Cp LAY""", longDesc = u""" @@ -3750,18 +3229,16 @@ ) entry( - index = -1, - label = "C=S-(Cds-Cdd-Cd)Cs", + index = 127, + label = "Cds-CddOsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 C u0 {5,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 Os u0 {1,S} +4 H u0 {1,S} """, - thermo = None, + thermo = u'Cds-(Cdd-Cd)OsH', shortDesc = u"""""", longDesc = u""" @@ -3770,23 +3247,23 @@ ) entry( - index = 1194, - label = "C=S-C=SCs", + index = 128, + label = "Cds-(Cdd-Od)OsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Sd u0 {3,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Os u0 {1,S} +4 H u0 {1,S} +5 Od u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.93,7.93,8.76,9.37,10.11,10.45,10.71],'cal/(mol*K)'), - H298 = (27.48,'kcal/mol'), - S298 = (16.58,'cal/(mol*K)'), + Cpdata = ([11.29,13.67,15.1,16.1,17.36,18.25,19.75],'cal/(mol*K)','+|-',[0.07,0.07,0.07,0.07,0.07,0.07,0.07]), + H298 = (2.11,'kcal/mol','+|-',0.19), + S298 = (38.17,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = u"""{CCO/O/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" @@ -3794,16 +3271,17 @@ ) entry( - index = -1, - label = "C=S-CdsCds", + index = 129, + label = "Cds-(Cdd-Cd)OsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Os u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, - thermo = None, + thermo = u'Cds-CdsOsH', shortDesc = u"""""", longDesc = u""" @@ -3813,15 +3291,13 @@ entry( index = -1, - label = "C=S-(Cds-Cd)(Cds-Cd)", + label = "Cds-CdSsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 [Cd,Cdd,CO] u0 {3,D} -6 [Cd,Cdd,CO] u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 Ss u0 {1,S} +4 H u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -3832,19 +3308,22 @@ ) entry( - index = -1, - label = "C=S-(Cds-Cds)(Cds-Cds)", + index = 1180, + label = "Cds-CdsSsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {3,D} -6 Cd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Ss u0 {1,S} +4 H u0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.41,5.2,5.98,6.68,7.8,8.62,9.84],'cal/(mol*K)'), + H298 = (8.87,'kcal/mol'), + S298 = (7.87,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" @@ -3853,15 +3332,13 @@ entry( index = -1, - label = "C=S-(Cds-Cdd)(Cds-Cds)", + label = "Cds-CddSsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cdd u0 {3,D} -6 Cd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 Ss u0 {1,S} +4 H u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -3873,16 +3350,14 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Sd)(Cds-Cds)", + label = "Cds-(Cdd-Sd)SsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cdd u0 {3,D} {7,D} -6 Cd u0 {4,D} -7 Sd u0 {5,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Ss u0 {1,S} +4 H u0 {1,S} +5 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -3894,16 +3369,14 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Cd)(Cds-Cds)", + label = "Cds-(Cdd-Cd)SsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cdd u0 {3,D} {7,D} -6 Cd u0 {4,D} -7 C u0 {5,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Ss u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -3914,18 +3387,16 @@ ) entry( - index = -1, - label = "C=S-(Cds-Cdd)(Cds-Cdd)", + index = 130, + label = "Cds-CdOsOs", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cdd u0 {3,D} -6 Cdd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 Os u0 {1,S} +4 Os u0 {1,S} """, - thermo = None, + thermo = u'Cds-CdsOsOs', shortDesc = u"""""", longDesc = u""" @@ -3934,20 +3405,16 @@ ) entry( - index = -1, - label = "C=S-(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + index = 131, + label = "Cds-CdsOsOs", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cdd u0 {3,D} {7,D} -6 Cdd u0 {4,D} {8,D} -7 Sd u0 {5,D} -8 Sd u0 {6,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Os u0 {1,S} +4 Os u0 {1,S} """, - thermo = None, + thermo = u'Cds-CdsCsCs', shortDesc = u"""""", longDesc = u""" @@ -3956,20 +3423,16 @@ ) entry( - index = -1, - label = "C=S-(Cds-Cdd-Cd)(Cds-Cdd-Sd)", + index = 132, + label = "Cds-CddOsOs", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cdd u0 {3,D} {7,D} -6 Cdd u0 {4,D} {8,D} -7 C u0 {5,D} -8 Sd u0 {6,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 Os u0 {1,S} +4 Os u0 {1,S} """, - thermo = None, + thermo = u'Cds-(Cdd-Cd)OsOs', shortDesc = u"""""", longDesc = u""" @@ -3978,20 +3441,41 @@ ) entry( - index = -1, - label = "C=S-(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + index = 133, + label = "Cds-(Cdd-Od)OsOs", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cdd u0 {3,D} {7,D} -6 Cdd u0 {4,D} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Os u0 {1,S} +4 Os u0 {1,S} +5 Od u0 {2,D} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.56,15.58,17.69,18.67,18.78,18.4,18.01],'cal/(mol*K)','+|-',[0.07,0.07,0.07,0.07,0.07,0.07,0.07]), + H298 = (2.403,'kcal/mol','+|-',0.19), + S298 = (13.42,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""{CCO/O2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + longDesc = +u""" + +""", +) + +entry( + index = 134, + label = "Cds-(Cdd-Cd)OsOs", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Os u0 {1,S} +4 Os u0 {1,S} +5 C u0 {2,D} +""", + thermo = u'Cds-CdsOsOs', shortDesc = u"""""", longDesc = u""" @@ -4001,14 +3485,13 @@ entry( index = -1, - label = "C=S-(Cds-Cd)C=S", + label = "Cds-CdSsSs", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Sd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 Ss u0 {1,S} +4 Ss u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -4020,15 +3503,13 @@ entry( index = -1, - label = "C=S-(Cds-Cds)C=S", + label = "Cds-CdsSsSs", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {3,D} -6 Sd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Ss u0 {1,S} +4 Ss u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -4040,15 +3521,13 @@ entry( index = -1, - label = "C=S-(Cds-Cdd)C=S", + label = "Cds-CddSsSs", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cdd u0 {3,D} -6 Sd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 Ss u0 {1,S} +4 Ss u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -4060,16 +3539,14 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Sd)C=S", + label = "Cds-(Cdd-Sd)SsSs", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {7,D} -5 Cdd u0 {3,D} {6,D} -6 Sd u0 {5,D} -7 Sd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Ss u0 {1,S} +4 Ss u0 {1,S} +5 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -4081,16 +3558,14 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Cd)C=S", + label = "Cds-(Cdd-Cd)SsSs", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {7,D} -5 Cdd u0 {3,D} {6,D} -6 C u0 {5,D} -7 Sd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Ss u0 {1,S} +4 Ss u0 {1,S} +5 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -4101,18 +3576,16 @@ ) entry( - index = -1, - label = "C=S-C=SC=S", + index = 135, + label = "Cds-CdCH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Sd u0 {3,D} -6 Sd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 C u0 {1,S} +4 H u0 {1,S} """, - thermo = None, + thermo = u'Cds-CdsCsH', shortDesc = u"""""", longDesc = u""" @@ -4121,22 +3594,22 @@ ) entry( - index = 1192, - label = "C=S-CtCs", + index = 136, + label = "Cds-CdsCsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} +4 H u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.87,7.88,8.6,9.13,9.8,10.17,10.59],'cal/(mol*K)'), - H298 = (30.12,'kcal/mol'), - S298 = (17.46,'cal/(mol*K)'), + Cpdata = ([4.16,5.03,5.81,6.5,7.65,8.45,9.62],'cal/(mol*K)','+|-',[0.06,0.06,0.06,0.06,0.06,0.06,0.06]), + H298 = (8.59,'kcal/mol','+|-',0.17), + S298 = (7.97,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = u"""Cd-CsH BENSON""", longDesc = u""" @@ -4144,16 +3617,16 @@ ) entry( - index = -1, - label = "C=S-CtCds", + index = 137, + label = "Cds-CdsCdsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ct u0 {1,S} -4 Cd u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 [Cd,CO] u0 {1,S} +4 H u0 {1,S} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -4162,18 +3635,22 @@ ) entry( - index = -1, - label = "C=S-Ct(Cds-Cd)", + index = 138, + label = "Cds-Cds(Cds-Od)H", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ct u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 [Cd,Cdd,CO] u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 CO u0 {1,S} +4 H u0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.46,5.79,6.75,7.42,8.35,9.11,10.09],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (4.32,'kcal/mol','+|-',0.2), + S298 = (6.38,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""Cd-COH BOZZELLI lit rev Jul91 S,Cp Cd/Cd/H""", longDesc = u""" @@ -4181,17 +3658,17 @@ ) entry( - index = -1, - label = "C=S-Ct(Cds-Cds)", + index = 139, + label = "Cds-Cds(Cds-Cd)H", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ct u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Cd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 C u0 {3,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -4200,18 +3677,23 @@ ) entry( - index = -1, - label = "C=S-Ct(Cds-Cdd)", + index = 140, + label = "Cds-Cds(Cds-Cds)H", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ct u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Cdd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 Cd u0 {3,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.46,5.79,6.75,7.42,8.35,8.99,9.98],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (6.78,'kcal/mol','+|-',0.2), + S298 = (6.38,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""Cd-CdH BENSON""", longDesc = u""" @@ -4219,18 +3701,17 @@ ) entry( - index = -1, - label = "C=S-Ct(Cds-Cdd-Sd)", + index = 141, + label = "Cds-Cds(Cds-Cdd)H", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ct u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Cdd u0 {4,D} {6,D} -6 Sd u0 {5,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 Cdd u0 {3,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cdd-Cd)H', shortDesc = u"""""", longDesc = u""" @@ -4239,18 +3720,18 @@ ) entry( - index = -1, - label = "C=S-Ct(Cds-Cdd-Cd)", + index = 142, + label = "Cds-Cds(Cds-Cdd-Od)H", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ct u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Cdd u0 {4,D} {6,D} -6 C u0 {5,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 Cdd u0 {3,D} {6,D} +6 Od u0 {5,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -4260,14 +3741,15 @@ entry( index = -1, - label = "C=S-CtC=S", + label = "Cds-Cds(Cds-Cdd-Sd)H", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ct u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Sd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 Cdd u0 {3,D} {6,D} +6 Sd u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -4278,16 +3760,18 @@ ) entry( - index = -1, - label = "C=S-CtCt", + index = 143, + label = "Cds-Cds(Cds-Cdd-Cd)H", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ct u0 {1,S} -4 Ct u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 Cdd u0 {3,D} {6,D} +6 C u0 {5,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -4296,20 +3780,21 @@ ) entry( - index = 1193, - label = "C=S-CbCs", + index = 1182, + label = "Cds-CdsC=SH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 Sd u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.02,9.02,9.75,10.23,10.75,10.96,11.04],'cal/(mol*K)'), - H298 = (26.6,'kcal/mol'), - S298 = (14.55,'cal/(mol*K)'), + Cpdata = ([4.41,5.2,5.98,6.68,7.8,8.62,9.84],'cal/(mol*K)'), + H298 = (8.87,'kcal/mol'), + S298 = (7.87,'cal/(mol*K)'), ), shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = @@ -4319,17 +3804,22 @@ ) entry( - index = -1, - label = "C=S-CbCds", + index = 144, + label = "Cds-CdsCtH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cb u0 {1,S} -4 Cd u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Ct u0 {1,S} +4 H u0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.46,5.79,6.75,7.42,8.35,8.99,9.98],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (6.78,'kcal/mol','+|-',0.2), + S298 = (6.38,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""Cd-CtH BENSON""", longDesc = u""" @@ -4337,17 +3827,22 @@ ) entry( - index = -1, - label = "C=S-Cb(Cds-Cd)", + index = 1836, + label = "Cds-CdsH(CtN3t)", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cb u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 [Cd,Cdd,CO] u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 H u0 {1,S} +4 Ct u0 {1,S} {5,T} +5 N3t u0 {4,T} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.3,12,13.4,14.6,16.3,17.5,19.4],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (38.5,'kcal/mol','+|-',1.3), + S298 = (37.6,'cal/(mol*K)','+|-',1.2), + ), shortDesc = u"""""", longDesc = u""" @@ -4356,18 +3851,22 @@ ) entry( - index = -1, - label = "C=S-Cb(Cds-Cds)", + index = 145, + label = "Cds-CdsCbH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} 3 Cb u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Cd u0 {4,D} +4 H u0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.46,5.79,6.75,7.42,8.35,8.99,9.98],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (6.78,'kcal/mol','+|-',0.2), + S298 = (6.38,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""Cd-CbH BENSON""", longDesc = u""" @@ -4375,17 +3874,16 @@ ) entry( - index = -1, - label = "C=S-Cb(Cds-Cdd)", + index = 146, + label = "Cds-CddCsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cb u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Cdd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 Cs u0 {1,S} +4 H u0 {1,S} """, - thermo = None, + thermo = u'Cds-(Cdd-Cd)CsH', shortDesc = u"""""", longDesc = u""" @@ -4394,19 +3892,23 @@ ) entry( - index = -1, - label = "C=S-Cb(Cds-Cdd-Sd)", + index = 147, + label = "Cds-(Cdd-Od)CsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cb u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Cdd u0 {4,D} {6,D} -6 Sd u0 {5,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Od u0 {2,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.31,11.72,12.94,13.98,15.71,16.95,18.78],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-4.947,'kcal/mol','+|-',0.2), + S298 = (40.04,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""{CCO/H/C} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" @@ -4415,15 +3917,14 @@ entry( index = -1, - label = "C=S-Cb(Cds-Cdd-Cd)", + label = "Cds-(Cdd-Sd)CsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cb u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Cdd u0 {4,D} {6,D} -6 C u0 {5,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -4434,17 +3935,17 @@ ) entry( - index = -1, - label = "C=S-CbC=S", + index = 148, + label = "Cds-(Cdd-Cd)CsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cb u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Sd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, - thermo = None, + thermo = u'Cds-CdsCsH', shortDesc = u"""""", longDesc = u""" @@ -4453,16 +3954,16 @@ ) entry( - index = -1, - label = "C=S-CbCt", + index = 149, + label = "Cds-CddCdsH", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cb u0 {1,S} -4 Ct u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 [Cd,CO] u0 {1,S} +4 H u0 {1,S} """, - thermo = None, + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -4471,16 +3972,17 @@ ) entry( - index = -1, - label = "C=S-CbCb", + index = 150, + label = "Cds-(Cdd-Od)(Cds-Od)H", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Cb u0 {1,S} -4 Cb u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 H u0 {1,S} +5 Od u0 {2,D} """, - thermo = None, + thermo = u'Cds-(Cdd-Od)CsH', shortDesc = u"""""", longDesc = u""" @@ -4489,22 +3991,19 @@ ) entry( - index = 1458, - label = "CS-CsOs", + index = 151, + label = "Cds-(Cdd-Od)(Cds-Cd)H", group = """ -1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Os u0 {1,S} -4 Cs u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 Od u0 {2,D} +6 C u0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.9,4.17,4.6,5.1,6.08,6.76,7.44],'cal/(mol*K)'), - H298 = (-1.32,'kcal/mol'), - S298 = (8.62,'cal/(mol*K)'), - ), - shortDesc = u"""CAC 1d-HR calc""", + thermo = u'Cds-(Cdd-Od)(Cds-Cds)H', + shortDesc = u"""""", longDesc = u""" @@ -4512,16 +4011,18 @@ ) entry( - index = 120, - label = "Cds-CdHH", + index = 152, + label = "Cds-(Cdd-Od)(Cds-Cds)H", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 C u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 Od u0 {2,D} +6 Cd u0 {3,D} """, - thermo = u'Cds-CdsHH', + thermo = u'Cds-(Cdd-Od)CsH', shortDesc = u"""""", longDesc = u""" @@ -4530,22 +4031,19 @@ ) entry( - index = 121, - label = "Cds-CdsHH", + index = 153, + label = "Cds-(Cdd-Od)(Cds-Cdd)H", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 Od u0 {2,D} +6 Cdd u0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.1,6.36,7.51,8.5,10.07,11.27,13.19],'cal/(mol*K)','+|-',[0.07,0.07,0.07,0.07,0.07,0.07,0.07]), - H298 = (6.26,'kcal/mol','+|-',0.19), - S298 = (27.61,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""Cd-HH BENSON""", + thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)H', + shortDesc = u"""""", longDesc = u""" @@ -4553,17 +4051,25 @@ ) entry( - index = 122, - label = "Cds-CddHH", + index = 154, + label = "Cds-(Cdd-Od)(Cds-Cdd-Od)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 Od u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Od u0 {6,D} """, - thermo = u'Cds-(Cdd-Cd)HH', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.55,12.41,13.82,14.91,16.51,17.62,19.24],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-4.998,'kcal/mol','+|-',0.2), + S298 = (39.06,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""{CCO/H/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" @@ -4571,23 +4077,20 @@ ) entry( - index = 123, - label = "Cds-(Cdd-Od)HH", + index = 155, + label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} 5 Od u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 C u0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.08,13.91,15.4,16.64,18.61,20.1,22.47],'cal/(mol*K)','+|-',[0.07,0.07,0.07,0.07,0.07,0.07,0.07]), - H298 = (-11.34,'kcal/mol','+|-',0.19), - S298 = (57.47,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""{CCO/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + thermo = u'Cds-(Cdd-Od)(Cds-Cds)H', + shortDesc = u"""""", longDesc = u""" @@ -4596,14 +4099,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)HH", + label = "Cds-(Cdd-Sd)(Cds-Cd)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} 5 Sd u0 {2,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -4614,17 +4118,18 @@ ) entry( - index = 124, - label = "Cds-(Cdd-Cd)HH", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cds)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} -5 C u0 {2,D} +5 Sd u0 {2,D} +6 Cd u0 {3,D} """, - thermo = u'Cds-CdsHH', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -4633,16 +4138,18 @@ ) entry( - index = 125, - label = "Cds-CdOsH", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd)H", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 C u0 {1,D} -3 Os u0 {1,S} -4 H u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} """, - thermo = u'Cds-CdsOsH', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -4651,22 +4158,20 @@ ) entry( - index = 126, - label = "Cds-CdsOsH", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)H", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Os u0 {1,S} -4 H u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Sd u0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.75,6.46,7.64,8.35,9.1,9.56,10.46],'cal/(mol*K)','+|-',[0.07,0.07,0.07,0.07,0.07,0.07,0.07]), - H298 = (2.03,'kcal/mol','+|-',0.19), - S298 = (6.2,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""Cd-OH BOZZELLI Hf vin-oh RADOM + C/Cd/H, S&Cp LAY""", + thermo = None, + shortDesc = u"""""", longDesc = u""" @@ -4674,16 +4179,19 @@ ) entry( - index = 127, - label = "Cds-CddOsH", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Os u0 {1,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 C u0 {6,D} """, - thermo = u'Cds-(Cdd-Cd)OsH', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -4692,23 +4200,18 @@ ) entry( - index = 128, - label = "Cds-(Cdd-Od)OsH", + index = 156, + label = "Cds-(Cdd-Cd)(Cds-Od)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Os u0 {1,S} +3 CO u0 {1,S} 4 H u0 {1,S} -5 Od u0 {2,D} +5 C u0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.29,13.67,15.1,16.1,17.36,18.25,19.75],'cal/(mol*K)','+|-',[0.07,0.07,0.07,0.07,0.07,0.07,0.07]), - H298 = (2.11,'kcal/mol','+|-',0.19), - S298 = (38.17,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""{CCO/O/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + thermo = u'Cds-Cds(Cds-Od)H', + shortDesc = u"""""", longDesc = u""" @@ -4716,17 +4219,18 @@ ) entry( - index = 129, - label = "Cds-(Cdd-Cd)OsH", + index = 157, + label = "Cds-(Cdd-Cd)(Cds-Cd)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Os u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} 5 C u0 {2,D} +6 C u0 {3,D} """, - thermo = u'Cds-CdsOsH', + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -4735,16 +4239,18 @@ ) entry( - index = -1, - label = "Cds-CdSsH", + index = 158, + label = "Cds-(Cdd-Cd)(Cds-Cds)H", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 C u0 {1,D} -3 Ss u0 {1,S} -4 H u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 C u0 {2,D} +6 Cd u0 {3,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -4753,22 +4259,19 @@ ) entry( - index = 1180, - label = "Cds-CdsSsH", + index = 159, + label = "Cds-(Cdd-Cd)(Cds-Cdd)H", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Ss u0 {1,S} -4 H u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 C u0 {2,D} +6 Cdd u0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.41,5.2,5.98,6.68,7.8,8.62,9.84],'cal/(mol*K)'), - H298 = (8.87,'kcal/mol'), - S298 = (7.87,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)H', + shortDesc = u"""""", longDesc = u""" @@ -4776,16 +4279,19 @@ ) entry( - index = -1, - label = "Cds-CddSsH", + index = 160, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Ss u0 {1,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} +5 C u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Od u0 {6,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cdd-Od)H', shortDesc = u"""""", longDesc = u""" @@ -4795,14 +4301,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)SsH", + label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Ss u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 C u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Sd u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -4813,17 +4321,19 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Cd)SsH", + index = 161, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Ss u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} 5 C u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 C u0 {6,D} """, - thermo = None, + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -4832,16 +4342,18 @@ ) entry( - index = 130, - label = "Cds-CdOsOs", + index = -1, + label = "Cds-(Cdd-Sd)C=SH", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 C u0 {1,D} -3 Os u0 {1,S} -4 Os u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 Sd u0 {2,D} +6 Sd u0 {3,D} """, - thermo = u'Cds-CdsOsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -4850,16 +4362,18 @@ ) entry( - index = 131, - label = "Cds-CdsOsOs", + index = -1, + label = "Cds-(Cdd-Cd)C=SH", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Os u0 {1,S} -4 Os u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 C u0 {2,D} +6 Sd u0 {3,D} """, - thermo = u'Cds-CdsCsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -4868,16 +4382,16 @@ ) entry( - index = 132, - label = "Cds-CddOsOs", + index = 162, + label = "Cds-CddCtH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 Ct u0 {1,S} +4 H u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)OsOs', + thermo = u'Cds-(Cdd-Cd)CtH', shortDesc = u"""""", longDesc = u""" @@ -4886,23 +4400,18 @@ ) entry( - index = 133, - label = "Cds-(Cdd-Od)OsOs", + index = 163, + label = "Cds-(Cdd-Od)CtH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 Ct u0 {1,S} +4 H u0 {1,S} 5 Od u0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.56,15.58,17.69,18.67,18.78,18.4,18.01],'cal/(mol*K)','+|-',[0.07,0.07,0.07,0.07,0.07,0.07,0.07]), - H298 = (2.403,'kcal/mol','+|-',0.19), - S298 = (13.42,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""{CCO/O2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + thermo = u'Cds-(Cdd-Od)(Cds-Cds)H', + shortDesc = u"""""", longDesc = u""" @@ -4910,17 +4419,17 @@ ) entry( - index = 134, - label = "Cds-(Cdd-Cd)OsOs", + index = -1, + label = "Cds-(Cdd-Sd)CtH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Os u0 {1,S} -4 Os u0 {1,S} -5 C u0 {2,D} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Sd u0 {2,D} """, - thermo = u'Cds-CdsOsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -4929,16 +4438,17 @@ ) entry( - index = -1, - label = "Cds-CdSsSs", + index = 164, + label = "Cds-(Cdd-Cd)CtH", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 C u0 {1,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, - thermo = None, + thermo = u'Cds-CdsCtH', shortDesc = u"""""", longDesc = u""" @@ -4947,16 +4457,16 @@ ) entry( - index = -1, - label = "Cds-CdsSsSs", + index = 165, + label = "Cds-CddCbH", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 Cb u0 {1,S} +4 H u0 {1,S} """, - thermo = None, + thermo = u'Cds-(Cdd-Cd)CbH', shortDesc = u"""""", longDesc = u""" @@ -4965,16 +4475,17 @@ ) entry( - index = -1, - label = "Cds-CddSsSs", + index = 166, + label = "Cds-(Cdd-Od)CbH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +2 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Od u0 {2,D} """, - thermo = None, + thermo = u'Cds-(Cdd-Od)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -4984,13 +4495,13 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)SsSs", + label = "Cds-(Cdd-Sd)CbH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 Cb u0 {1,S} +4 H u0 {1,S} 5 Sd u0 {2,D} """, thermo = None, @@ -5002,17 +4513,17 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Cd)SsSs", + index = 167, + label = "Cds-(Cdd-Cd)CbH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 Cb u0 {1,S} +4 H u0 {1,S} 5 C u0 {2,D} """, - thermo = None, + thermo = u'Cds-CdsCbH', shortDesc = u"""""", longDesc = u""" @@ -5021,16 +4532,16 @@ ) entry( - index = 135, - label = "Cds-CdCH", + index = 168, + label = "Cds-CdCO", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} 3 C u0 {1,S} -4 H u0 {1,S} +4 O u0 {1,S} """, - thermo = u'Cds-CdsCsH', + thermo = u'Cds-CdsCsOs', shortDesc = u"""""", longDesc = u""" @@ -5039,22 +4550,22 @@ ) entry( - index = 136, - label = "Cds-CdsCsH", + index = 169, + label = "Cds-CdsCsOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Cs u0 {1,S} -4 H u0 {1,S} +4 Os u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.16,5.03,5.81,6.5,7.65,8.45,9.62],'cal/(mol*K)','+|-',[0.06,0.06,0.06,0.06,0.06,0.06,0.06]), - H298 = (8.59,'kcal/mol','+|-',0.17), - S298 = (7.97,'cal/(mol*K)','+|-',0.1), + Cpdata = ([3.59,4.56,5.04,5.3,5.84,6.07,6.16],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (3.03,'kcal/mol','+|-',0.2), + S298 = (-12.32,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cd-CsH BENSON""", + shortDesc = u"""Cd-OCs BOZZELLI-RADOM vin-oh and del (ccoh-ccohc)""", longDesc = u""" @@ -5062,16 +4573,16 @@ ) entry( - index = 137, - label = "Cds-CdsCdsH", + index = 170, + label = "Cds-CdsCdsOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 [Cd,CO] u0 {1,S} -4 H u0 {1,S} +4 Os u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cds)H', + thermo = u'Cds-Cds(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" @@ -5080,22 +4591,22 @@ ) entry( - index = 138, - label = "Cds-Cds(Cds-Od)H", + index = 171, + label = "Cds-Cds(Cds-Od)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 CO u0 {1,S} -4 H u0 {1,S} +4 Os u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.46,5.79,6.75,7.42,8.35,9.11,10.09],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (4.32,'kcal/mol','+|-',0.2), - S298 = (6.38,'cal/(mol*K)','+|-',0.1), + Cpdata = ([4.4,5.37,5.93,6.18,6.5,6.62,6.72],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (5.13,'kcal/mol','+|-',0.2), + S298 = (-14.6,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cd-COH BOZZELLI lit rev Jul91 S,Cp Cd/Cd/H""", + shortDesc = u"""Cd-OCO adj BENSON for RADOM c*coh""", longDesc = u""" @@ -5103,16 +4614,17 @@ ) entry( - index = 139, - label = "Cds-Cds(Cds-Cd)H", + index = 172, + label = "Cds-Cds(Cds-Cd)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} -4 H u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 Os u0 {1,S} +5 C u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)H', + thermo = u'Cds-Cds(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" @@ -5121,23 +4633,23 @@ ) entry( - index = 140, - label = "Cds-Cds(Cds-Cds)H", + index = 173, + label = "Cds-Cds(Cds-Cds)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} +4 Os u0 {1,S} 5 Cd u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.46,5.79,6.75,7.42,8.35,8.99,9.98],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (6.78,'kcal/mol','+|-',0.2), - S298 = (6.38,'cal/(mol*K)','+|-',0.1), + Cpdata = ([4.4,5.37,5.93,6.18,6.5,6.62,6.72],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (1.5,'kcal/mol','+|-',0.2), + S298 = (-14.4,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cd-CdH BENSON""", + shortDesc = u"""Cd-OCd jwb need calc""", longDesc = u""" @@ -5145,17 +4657,17 @@ ) entry( - index = 141, - label = "Cds-Cds(Cds-Cdd)H", + index = 174, + label = "Cds-Cds(Cds-Cdd)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} +4 Os u0 {1,S} 5 Cdd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Cd)H', + thermo = u'Cds-Cds(Cds-Cdd-Cd)Os', shortDesc = u"""""", longDesc = u""" @@ -5164,38 +4676,18 @@ ) entry( - index = 142, - label = "Cds-Cds(Cds-Cdd-Od)H", + index = 175, + label = "Cds-Cds(Cds-Cdd-Od)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} +4 Os u0 {1,S} 5 Cdd u0 {3,D} {6,D} 6 Od u0 {5,D} """, - thermo = u'Cds-Cds(Cds-Cds)H', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)H", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 Sd u0 {5,D} -""", - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" @@ -5204,18 +4696,18 @@ ) entry( - index = 143, - label = "Cds-Cds(Cds-Cdd-Cd)H", + index = 176, + label = "Cds-Cds(Cds-Cdd-Cd)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} +4 Os u0 {1,S} 5 Cdd u0 {3,D} {6,D} 6 C u0 {5,D} """, - thermo = u'Cds-Cds(Cds-Cds)H', + thermo = u'Cds-Cds(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" @@ -5224,23 +4716,17 @@ ) entry( - index = 1182, - label = "Cds-CdsC=SH", + index = 177, + label = "Cds-CdsCtOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 Sd u0 {3,D} +3 Ct u0 {1,S} +4 Os u0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.41,5.2,5.98,6.68,7.8,8.62,9.84],'cal/(mol*K)'), - H298 = (8.87,'kcal/mol'), - S298 = (7.87,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + thermo = u'Cds-Cds(Cds-Cds)Os', + shortDesc = u"""""", longDesc = u""" @@ -5248,22 +4734,22 @@ ) entry( - index = 144, - label = "Cds-CdsCtH", + index = 178, + label = "Cds-CdsCbOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Ct u0 {1,S} -4 H u0 {1,S} +3 Cb u0 {1,S} +4 Os u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.46,5.79,6.75,7.42,8.35,8.99,9.98],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (6.78,'kcal/mol','+|-',0.2), - S298 = (6.38,'cal/(mol*K)','+|-',0.1), + Cpdata = ([4.4,5.37,5.93,6.18,6.5,6.62,6.72],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (1.5,'kcal/mol','+|-',0.2), + S298 = (-14.4,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cd-CtH BENSON""", + shortDesc = u"""Cd-OCb jwb need calc""", longDesc = u""" @@ -5271,22 +4757,16 @@ ) entry( - index = 1836, - label = "Cds-CdsH(CtN3t)", + index = 179, + label = "Cds-CddCsOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 H u0 {1,S} -4 Ct u0 {1,S} {5,T} -5 N3t u0 {4,T} +2 Cdd u0 {1,D} +3 Cs u0 {1,S} +4 Os u0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.3,12,13.4,14.6,16.3,17.5,19.4],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (38.5,'kcal/mol','+|-',1.3), - S298 = (37.6,'cal/(mol*K)','+|-',1.2), - ), + thermo = u'Cds-(Cdd-Cd)CsOs', shortDesc = u"""""", longDesc = u""" @@ -5295,22 +4775,23 @@ ) entry( - index = 145, - label = "Cds-CdsCbH", + index = 180, + label = "Cds-(Cdd-Od)CsOs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cb u0 {1,S} -4 H u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Os u0 {1,S} +5 Od u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.46,5.79,6.75,7.42,8.35,8.99,9.98],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (6.78,'kcal/mol','+|-',0.2), - S298 = (6.38,'cal/(mol*K)','+|-',0.1), + Cpdata = ([10.91,12.65,13.59,14.22,15,15.48,16.28],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (3.273,'kcal/mol','+|-',0.2), + S298 = (18.58,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cd-CbH BENSON""", + shortDesc = u"""{CCO/O/C} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" @@ -5318,78 +4799,17 @@ ) entry( - index = 146, - label = "Cds-CddCsH", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - thermo = u'Cds-(Cdd-Cd)CsH', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 147, - label = "Cds-(Cdd-Od)CsH", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Od u0 {2,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.31,11.72,12.94,13.98,15.71,16.95,18.78],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-4.947,'kcal/mol','+|-',0.2), - S298 = (40.04,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""{CCO/H/C} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "Cds-(Cdd-Sd)CsH", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Sd u0 {2,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 148, - label = "Cds-(Cdd-Cd)CsH", + index = 181, + label = "Cds-(Cdd-Cd)CsOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} -4 H u0 {1,S} +4 Os u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsCsH', + thermo = u'Cds-CdsCsOs', shortDesc = u"""""", longDesc = u""" @@ -5398,16 +4818,16 @@ ) entry( - index = 149, - label = "Cds-CddCdsH", + index = 182, + label = "Cds-CddCdsOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 [Cd,CO] u0 {1,S} -4 H u0 {1,S} +4 Os u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)H', + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" @@ -5416,17 +4836,17 @@ ) entry( - index = 150, - label = "Cds-(Cdd-Od)(Cds-Od)H", + index = 183, + label = "Cds-(Cdd-Od)(Cds-Od)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} -4 H u0 {1,S} +4 Os u0 {1,S} 5 Od u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)CsH', + thermo = u'Cds-(Cdd-Od)CsOs', shortDesc = u"""""", longDesc = u""" @@ -5435,17 +4855,18 @@ ) entry( - index = 151, - label = "Cds-(Cdd-Od)(Cds-Cd)H", + index = 184, + label = "Cds-(Cdd-Od)(Cds-Cd)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 H u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Os u0 {1,S} 5 Od u0 {2,D} +6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)H', + thermo = u'Cds-(Cdd-Od)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" @@ -5454,18 +4875,18 @@ ) entry( - index = 152, - label = "Cds-(Cdd-Od)(Cds-Cds)H", + index = 185, + label = "Cds-(Cdd-Od)(Cds-Cds)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} +4 Os u0 {1,S} 5 Od u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)CsH', + thermo = u'Cds-(Cdd-Od)CsOs', shortDesc = u"""""", longDesc = u""" @@ -5474,18 +4895,18 @@ ) entry( - index = 153, - label = "Cds-(Cdd-Od)(Cds-Cdd)H", + index = 186, + label = "Cds-(Cdd-Od)(Cds-Cdd)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} +4 Os u0 {1,S} 5 Od u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)H', + thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)Os', shortDesc = u"""""", longDesc = u""" @@ -5494,25 +4915,25 @@ ) entry( - index = 154, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)H", + index = 187, + label = "Cds-(Cdd-Od)(Cds-Cdd-Od)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} +4 Os u0 {1,S} 5 Od u0 {2,D} 6 Cdd u0 {3,D} {7,D} 7 Od u0 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.55,12.41,13.82,14.91,16.51,17.62,19.24],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-4.998,'kcal/mol','+|-',0.2), - S298 = (39.06,'cal/(mol*K)','+|-',0.1), + Cpdata = ([11.01,12.97,14.17,14.97,15.8,16.26,16.88],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (1.607,'kcal/mol','+|-',0.2), + S298 = (17.73,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""{CCO/H/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = u"""{CCO/O/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" @@ -5520,19 +4941,19 @@ ) entry( - index = 155, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)H", + index = 188, + label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} +4 Os u0 {1,S} 5 Od u0 {2,D} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)H', + thermo = u'Cds-(Cdd-Od)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" @@ -5541,17 +4962,18 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)H", + index = 189, + label = "Cds-(Cdd-Cd)(Cds-Cd)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 H u0 {1,S} -5 Sd u0 {2,D} +3 Cd u0 {1,S} {6,D} +4 Os u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, - thermo = None, + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" @@ -5560,18 +4982,18 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)H", + index = 190, + label = "Cds-(Cdd-Cd)(Cds-Cds)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 Sd u0 {2,D} +4 Os u0 {1,S} +5 C u0 {2,D} 6 Cd u0 {3,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" @@ -5580,18 +5002,18 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)H", + index = 191, + label = "Cds-(Cdd-Cd)(Cds-Cdd)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 Sd u0 {2,D} +4 Os u0 {1,S} +5 C u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = None, + thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Os', shortDesc = u"""""", longDesc = u""" @@ -5600,19 +5022,19 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)H", + index = 192, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 Sd u0 {2,D} +4 Os u0 {1,S} +5 C u0 {2,D} 6 Cdd u0 {3,D} {7,D} -7 Sd u0 {6,D} +7 Od u0 {6,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cdd-Od)Os', shortDesc = u"""""", longDesc = u""" @@ -5621,19 +5043,19 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)H", + index = 193, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Os", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 Sd u0 {2,D} +4 Os u0 {1,S} +5 C u0 {2,D} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} """, - thermo = None, + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" @@ -5642,17 +5064,16 @@ ) entry( - index = 156, - label = "Cds-(Cdd-Cd)(Cds-Od)H", + index = 194, + label = "Cds-CddCtOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +2 Cdd u0 {1,D} +3 Ct u0 {1,S} +4 Os u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Od)H', + thermo = u'Cds-(Cdd-Cd)CtOs', shortDesc = u"""""", longDesc = u""" @@ -5661,17 +5082,17 @@ ) entry( - index = 157, - label = "Cds-(Cdd-Cd)(Cds-Cd)H", + index = 195, + label = "Cds-(Cdd-Od)CtOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +3 Ct u0 {1,S} +4 Os u0 {1,S} +5 Od u0 {2,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)H', + thermo = u'Cds-(Cdd-Od)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" @@ -5680,18 +5101,17 @@ ) entry( - index = 158, - label = "Cds-(Cdd-Cd)(Cds-Cds)H", + index = 196, + label = "Cds-(Cdd-Cd)CtOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} +3 Ct u0 {1,S} +4 Os u0 {1,S} 5 C u0 {2,D} -6 Cd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)H', + thermo = u'Cds-CdsCtOs', shortDesc = u"""""", longDesc = u""" @@ -5700,18 +5120,16 @@ ) entry( - index = 159, - label = "Cds-(Cdd-Cd)(Cds-Cdd)H", + index = 197, + label = "Cds-CddCbOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} +2 Cdd u0 {1,D} +3 Cb u0 {1,S} +4 Os u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)H', + thermo = u'Cds-(Cdd-Cd)CbOs', shortDesc = u"""""", longDesc = u""" @@ -5720,19 +5138,17 @@ ) entry( - index = 160, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)H", + index = 198, + label = "Cds-(Cdd-Od)CbOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Od u0 {6,D} +3 Cb u0 {1,S} +4 Os u0 {1,S} +5 Od u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Od)H', + thermo = u'Cds-(Cdd-Od)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" @@ -5741,19 +5157,17 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)H", + index = 199, + label = "Cds-(Cdd-Cd)CbOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} +3 Cb u0 {1,S} +4 Os u0 {1,S} 5 C u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Sd u0 {6,D} """, - thermo = None, + thermo = u'Cds-CdsCbOs', shortDesc = u"""""", longDesc = u""" @@ -5762,19 +5176,16 @@ ) entry( - index = 161, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)H", + index = -1, + label = "Cds-CdCS", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 C u0 {1,S} +4 S u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)H', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -5783,19 +5194,22 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)C=SH", + index = 1181, + label = "Cds-CdsCsSs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} +4 Ss u0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.23,4.63,4.97,5.29,5.83,6.17,6.53],'cal/(mol*K)'), + H298 = (10.63,'kcal/mol'), + S298 = (-12.76,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" @@ -5804,15 +5218,13 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)C=SH", + label = "Cds-CdsCdsSs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 C u0 {2,D} -6 Sd u0 {3,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} +4 Ss u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5823,16 +5235,17 @@ ) entry( - index = 162, - label = "Cds-CddCtH", + index = -1, + label = "Cds-Cds(Cds-Cd)Ss", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Ct u0 {1,S} -4 H u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Ss u0 {1,S} +5 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)CtH', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -5841,17 +5254,17 @@ ) entry( - index = 163, - label = "Cds-(Cdd-Od)CtH", + index = -1, + label = "Cds-Cds(Cds-Cds)Ss", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Od u0 {2,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Ss u0 {1,S} +5 Cd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)H', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -5861,14 +5274,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CtH", + label = "Cds-Cds(Cds-Cdd)Ss", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Sd u0 {2,D} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Ss u0 {1,S} +5 Cdd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -5879,17 +5292,18 @@ ) entry( - index = 164, - label = "Cds-(Cdd-Cd)CtH", + index = -1, + label = "Cds-Cds(Cds-Cdd-Sd)Ss", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Ss u0 {1,S} +5 Cdd u0 {3,D} {6,D} +6 Sd u0 {5,D} """, - thermo = u'Cds-CdsCtH', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -5898,16 +5312,18 @@ ) entry( - index = 165, - label = "Cds-CddCbH", + index = -1, + label = "Cds-Cds(Cds-Cdd-Cd)Ss", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Cb u0 {1,S} -4 H u0 {1,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Ss u0 {1,S} +5 Cdd u0 {3,D} {6,D} +6 C u0 {5,D} """, - thermo = u'Cds-(Cdd-Cd)CbH', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -5916,17 +5332,17 @@ ) entry( - index = 166, - label = "Cds-(Cdd-Od)CbH", + index = -1, + label = "Cds-CdsC=SSs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Od u0 {2,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Ss u0 {1,S} +5 Sd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)H', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -5936,14 +5352,13 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CbH", + label = "Cds-CdsCtSs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Sd u0 {2,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Ct u0 {1,S} +4 Ss u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5954,17 +5369,16 @@ ) entry( - index = 167, - label = "Cds-(Cdd-Cd)CbH", + index = -1, + label = "Cds-CdsCbSs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cb u0 {1,S} +4 Ss u0 {1,S} """, - thermo = u'Cds-CdsCbH', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -5973,16 +5387,16 @@ ) entry( - index = 168, - label = "Cds-CdCO", + index = -1, + label = "Cds-CddCsSs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 C u0 {1,D} -3 C u0 {1,S} -4 O u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 Cs u0 {1,S} +4 Ss u0 {1,S} """, - thermo = u'Cds-CdsCsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -5991,22 +5405,18 @@ ) entry( - index = 169, - label = "Cds-CdsCsOs", + index = -1, + label = "Cds-(Cdd-Sd)CsSs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} -4 Os u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Ss u0 {1,S} +5 Sd u0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.59,4.56,5.04,5.3,5.84,6.07,6.16],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (3.03,'kcal/mol','+|-',0.2), - S298 = (-12.32,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""Cd-OCs BOZZELLI-RADOM vin-oh and del (ccoh-ccohc)""", + thermo = None, + shortDesc = u"""""", longDesc = u""" @@ -6014,16 +5424,17 @@ ) entry( - index = 170, - label = "Cds-CdsCdsOs", + index = -1, + label = "Cds-(Cdd-Cd)CsSs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 [Cd,CO] u0 {1,S} -4 Os u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Ss u0 {1,S} +5 C u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cds)Os', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6032,22 +5443,17 @@ ) entry( - index = 171, - label = "Cds-Cds(Cds-Od)Os", + index = -1, + label = "Cds-CddCdsSs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 CO u0 {1,S} -4 Os u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 Cd u0 {1,S} +4 Ss u0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.4,5.37,5.93,6.18,6.5,6.62,6.72],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (5.13,'kcal/mol','+|-',0.2), - S298 = (-14.6,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""Cd-OCO adj BENSON for RADOM c*coh""", + thermo = None, + shortDesc = u"""""", longDesc = u""" @@ -6055,16 +5461,18 @@ ) entry( - index = 172, - label = "Cds-Cds(Cds-Cd)Os", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cd)Ss", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} -4 Os u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Ss u0 {1,S} +5 Sd u0 {2,D} +6 C u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)Os', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6073,41 +5481,18 @@ ) entry( - index = 173, - label = "Cds-Cds(Cds-Cds)Os", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Os u0 {1,S} -5 Cd u0 {3,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.4,5.37,5.93,6.18,6.5,6.62,6.72],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (1.5,'kcal/mol','+|-',0.2), - S298 = (-14.4,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""Cd-OCd jwb need calc""", - longDesc = -u""" - -""", -) - -entry( - index = 174, - label = "Cds-Cds(Cds-Cdd)Os", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cds)Ss", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Os u0 {1,S} -5 Cdd u0 {3,D} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Ss u0 {1,S} +5 Sd u0 {2,D} +6 Cd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Cd)Os', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6116,18 +5501,18 @@ ) entry( - index = 175, - label = "Cds-Cds(Cds-Cdd-Od)Os", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd)Ss", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Os u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 Od u0 {5,D} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Ss u0 {1,S} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)Os', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6136,18 +5521,19 @@ ) entry( - index = 176, - label = "Cds-Cds(Cds-Cdd-Cd)Os", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ss", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Os u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 C u0 {5,D} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Ss u0 {1,S} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Sd u0 {6,D} """, - thermo = u'Cds-Cds(Cds-Cds)Os', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6156,16 +5542,19 @@ ) entry( - index = 177, - label = "Cds-CdsCtOs", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ss", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Ct u0 {1,S} -4 Os u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Ss u0 {1,S} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 C u0 {6,D} """, - thermo = u'Cds-Cds(Cds-Cds)Os', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6174,39 +5563,18 @@ ) entry( - index = 178, - label = "Cds-CdsCbOs", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cb u0 {1,S} -4 Os u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.4,5.37,5.93,6.18,6.5,6.62,6.72],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (1.5,'kcal/mol','+|-',0.2), - S298 = (-14.4,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""Cd-OCb jwb need calc""", - longDesc = -u""" - -""", -) - -entry( - index = 179, - label = "Cds-CddCsOs", + index = -1, + label = "Cds-(Cdd-Cd)(Cds-Cd)Ss", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Cs u0 {1,S} -4 Os u0 {1,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Ss u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)CsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6215,23 +5583,19 @@ ) entry( - index = 180, - label = "Cds-(Cdd-Od)CsOs", + index = -1, + label = "Cds-(Cdd-Cd)(Cds-Cds)Ss", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Os u0 {1,S} -5 Od u0 {2,D} +3 Cd u0 {1,S} {6,D} +4 Ss u0 {1,S} +5 C u0 {2,D} +6 Cd u0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.91,12.65,13.59,14.22,15,15.48,16.28],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (3.273,'kcal/mol','+|-',0.2), - S298 = (18.58,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""{CCO/O/C} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + thermo = None, + shortDesc = u"""""", longDesc = u""" @@ -6239,17 +5603,18 @@ ) entry( - index = 181, - label = "Cds-(Cdd-Cd)CsOs", + index = -1, + label = "Cds-(Cdd-Cd)(Cds-Cdd)Ss", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Os u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Ss u0 {1,S} 5 C u0 {2,D} +6 Cdd u0 {3,D} """, - thermo = u'Cds-CdsCsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6258,16 +5623,19 @@ ) entry( - index = 182, - label = "Cds-CddCdsOs", + index = -1, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ss", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 [Cd,CO] u0 {1,S} -4 Os u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Ss u0 {1,S} +5 C u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Sd u0 {6,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Os', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6276,17 +5644,19 @@ ) entry( - index = 183, - label = "Cds-(Cdd-Od)(Cds-Od)Os", + index = -1, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ss", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 Os u0 {1,S} -5 Od u0 {2,D} +3 Cd u0 {1,S} {6,D} +4 Ss u0 {1,S} +5 C u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 C u0 {6,D} """, - thermo = u'Cds-(Cdd-Od)CsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6295,17 +5665,18 @@ ) entry( - index = 184, - label = "Cds-(Cdd-Od)(Cds-Cd)Os", + index = -1, + label = "Cds-(Cdd-Sd)C=SSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Os u0 {1,S} -5 Od u0 {2,D} +3 Cd u0 {1,S} {6,D} +4 Ss u0 {1,S} +5 Sd u0 {2,D} +6 Sd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Os', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6314,18 +5685,16 @@ ) entry( - index = 185, - label = "Cds-(Cdd-Od)(Cds-Cds)Os", + index = -1, + label = "Cds-CddCtSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} -5 Od u0 {2,D} -6 Cd u0 {3,D} +2 Cdd u0 {1,D} +3 Ct u0 {1,S} +4 Ss u0 {1,S} """, - thermo = u'Cds-(Cdd-Od)CsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6334,18 +5703,17 @@ ) entry( - index = 186, - label = "Cds-(Cdd-Od)(Cds-Cdd)Os", + index = -1, + label = "Cds-(Cdd-Sd)CtSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} -5 Od u0 {2,D} -6 Cdd u0 {3,D} +3 Ct u0 {1,S} +4 Ss u0 {1,S} +5 Sd u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)Os', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6354,25 +5722,18 @@ ) entry( - index = 187, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)Os", + index = -1, + label = "Cds-(Cdd-Cd)CtSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} -5 Od u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Od u0 {6,D} +3 Ct u0 {1,S} +4 Ss u0 {1,S} +5 C u0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.01,12.97,14.17,14.97,15.8,16.26,16.88],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (1.607,'kcal/mol','+|-',0.2), - S298 = (17.73,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""{CCO/O/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + thermo = None, + shortDesc = u"""""", longDesc = u""" @@ -6380,19 +5741,16 @@ ) entry( - index = 188, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)Os", + index = -1, + label = "Cds-CddCbSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} -5 Od u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} +2 Cdd u0 {1,D} +3 Cb u0 {1,S} +4 Ss u0 {1,S} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Os', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6401,17 +5759,17 @@ ) entry( - index = 189, - label = "Cds-(Cdd-Cd)(Cds-Cd)Os", + index = -1, + label = "Cds-(Cdd-Sd)CbSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Os u0 {1,S} -5 C u0 {2,D} +3 Cb u0 {1,S} +4 Ss u0 {1,S} +5 Sd u0 {2,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Os', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6420,18 +5778,17 @@ ) entry( - index = 190, - label = "Cds-(Cdd-Cd)(Cds-Cds)Os", + index = -1, + label = "Cds-(Cdd-Cd)CbSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} +3 Cb u0 {1,S} +4 Ss u0 {1,S} 5 C u0 {2,D} -6 Cd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)Os', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6440,18 +5797,16 @@ ) entry( - index = 191, - label = "Cds-(Cdd-Cd)(Cds-Cdd)Os", + index = 200, + label = "Cds-CdCC", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 C u0 {1,S} +4 C u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Os', + thermo = u'Cds-CdsCsCs', shortDesc = u"""""", longDesc = u""" @@ -6460,20 +5815,22 @@ ) entry( - index = 192, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)Os", + index = 201, + label = "Cds-CdsCsCs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Od u0 {6,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cdd-Od)Os', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.1,4.61,4.99,5.26,5.8,6.08,6.36],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (10.34,'kcal/mol','+|-',0.24), + S298 = (-12.7,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""Cd-CsCs BENSON""", longDesc = u""" @@ -6481,19 +5838,16 @@ ) entry( - index = 193, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Os", + index = 202, + label = "Cds-CdsCdsCs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 [Cd,CO] u0 {1,S} +4 Cs u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Os', + thermo = u'Cds-Cds(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -6502,17 +5856,22 @@ ) entry( - index = 194, - label = "Cds-CddCtOs", + index = 203, + label = "Cds-Cds(Cds-Od)Cs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Ct u0 {1,S} -4 Os u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)CtOs', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.4,5.37,5.93,6.18,6.5,6.62,6.72],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (7.5,'kcal/mol','+|-',0.24), + S298 = (-14.6,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""Cd-COCs BENSON Hf, Cd/C/Cd =3D S,Cp""", longDesc = u""" @@ -6520,17 +5879,17 @@ ) entry( - index = 195, - label = "Cds-(Cdd-Od)CtOs", + index = 204, + label = "Cds-Cds(Cds-Cd)Cs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Os u0 {1,S} -5 Od u0 {2,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {1,S} +5 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Os', + thermo = u'Cds-Cds(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -6539,18 +5898,23 @@ ) entry( - index = 196, - label = "Cds-(Cdd-Cd)CtOs", + index = 205, + label = "Cds-Cds(Cds-Cds)Cs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Os u0 {1,S} -5 C u0 {2,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {1,S} +5 Cd u0 {3,D} """, - thermo = u'Cds-CdsCtOs', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.4,5.37,5.93,6.18,6.5,6.62,6.72],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (8.88,'kcal/mol','+|-',0.24), + S298 = (-14.6,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""Cd-CdCs BENSON""", longDesc = u""" @@ -6558,16 +5922,17 @@ ) entry( - index = 197, - label = "Cds-CddCbOs", + index = 206, + label = "Cds-Cds(Cds-Cdd)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Cb u0 {1,S} -4 Os u0 {1,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {1,S} +5 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)CbOs', + thermo = u'Cds-Cds(Cds-Cdd-Cd)Cs', shortDesc = u"""""", longDesc = u""" @@ -6576,17 +5941,18 @@ ) entry( - index = 198, - label = "Cds-(Cdd-Od)CbOs", + index = 207, + label = "Cds-Cds(Cds-Cdd-Od)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Os u0 {1,S} -5 Od u0 {2,D} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {1,S} +5 Cdd u0 {3,D} {6,D} +6 Od u0 {5,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Os', + thermo = u'Cds-Cds(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -6595,17 +5961,18 @@ ) entry( - index = 199, - label = "Cds-(Cdd-Cd)CbOs", + index = -1, + label = "Cds-Cds(Cds-Cdd-Sd)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Os u0 {1,S} -5 C u0 {2,D} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {1,S} +5 Cdd u0 {3,D} {6,D} +6 Sd u0 {5,D} """, - thermo = u'Cds-CdsCbOs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -6614,16 +5981,18 @@ ) entry( - index = -1, - label = "Cds-CdCS", + index = 208, + label = "Cds-Cds(Cds-Cdd-Cd)Cs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 C u0 {1,D} -3 C u0 {1,S} -4 S u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {1,S} +5 Cdd u0 {3,D} {6,D} +6 C u0 {5,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -6632,20 +6001,21 @@ ) entry( - index = 1181, - label = "Cds-CdsCsSs", + index = 1204, + label = "Cds-CdsC=SCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cs u0 {1,S} -4 Ss u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {1,S} +5 Sd u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.23,4.63,4.97,5.29,5.83,6.17,6.53],'cal/(mol*K)'), - H298 = (10.63,'kcal/mol'), - S298 = (-12.76,'cal/(mol*K)'), + Cpdata = ([4.44,4.73,4.94,5.14,5.48,5.75,6.24],'cal/(mol*K)'), + H298 = (10.34,'kcal/mol'), + S298 = (-11.67,'cal/(mol*K)'), ), shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = @@ -6655,16 +6025,16 @@ ) entry( - index = -1, - label = "Cds-CdsCdsSs", + index = 209, + label = "Cds-CdsCdsCds", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} -4 Ss u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 [Cd,CO] u0 {1,S} +4 [Cd,CO] u0 {1,S} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -6673,17 +6043,16 @@ ) entry( - index = -1, - label = "Cds-Cds(Cds-Cd)Ss", + index = 210, + label = "Cds-Cds(Cds-Od)(Cds-Od)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ss u0 {1,S} -5 [Cd,Cdd,CO] u0 {3,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 CO u0 {1,S} +4 CO u0 {1,S} """, - thermo = None, + thermo = u'Cds-CdsCsCs', shortDesc = u"""""", longDesc = u""" @@ -6692,17 +6061,17 @@ ) entry( - index = -1, - label = "Cds-Cds(Cds-Cds)Ss", + index = 211, + label = "Cds-Cds(Cds-Od)(Cds-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ss u0 {1,S} -5 Cd u0 {3,D} +3 CO u0 {1,S} +4 Cd u0 {1,S} {5,D} +5 C u0 {4,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Od)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -6711,37 +6080,41 @@ ) entry( - index = -1, - label = "Cds-Cds(Cds-Cdd)Ss", + index = 212, + label = "Cds-Cds(Cds-Od)(Cds-Cds)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ss u0 {1,S} -5 Cdd u0 {3,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 CO u0 {1,S} +4 Cd u0 {1,S} {5,D} +5 Cd u0 {4,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.7,6.13,6.87,7.1,7.2,7.16,7.06],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (11.6,'kcal/mol','+|-',0.24), + S298 = (-16.5,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""Cd-COCd from CD/CD2/ jwb est 6/97""", longDesc = u""" - +AG Vandeputte, added 7 kcal/mol to the following value (see phd M Sabbe) """, ) entry( - index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)Ss", + index = 213, + label = "Cds-Cds(Cds-Od)(Cds-Cdd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ss u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 Sd u0 {5,D} +3 CO u0 {1,S} +4 Cd u0 {1,S} {5,D} +5 Cdd u0 {4,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Od)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" @@ -6750,18 +6123,18 @@ ) entry( - index = -1, - label = "Cds-Cds(Cds-Cdd-Cd)Ss", + index = 214, + label = "Cds-Cds(Cds-Od)(Cds-Cdd-Od)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ss u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 C u0 {5,D} +3 CO u0 {1,S} +4 Cd u0 {1,S} {5,D} +5 Cdd u0 {4,D} {6,D} +6 Od u0 {5,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cdd-Od)Cs', shortDesc = u"""""", longDesc = u""" @@ -6770,17 +6143,18 @@ ) entry( - index = -1, - label = "Cds-CdsC=SSs", + index = 215, + label = "Cds-Cds(Cds-Od)(Cds-Cdd-Cd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ss u0 {1,S} -5 Sd u0 {3,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 CO u0 {1,S} +4 Cd u0 {1,S} {5,D} +5 Cdd u0 {4,D} {6,D} +6 C u0 {5,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Od)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -6789,16 +6163,18 @@ ) entry( - index = -1, - label = "Cds-CdsCtSs", + index = 216, + label = "Cds-Cds(Cds-Cd)(Cds-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Ct u0 {1,S} -4 Ss u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 C u0 {3,D} +6 C u0 {4,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -6807,53 +6183,43 @@ ) entry( - index = -1, - label = "Cds-CdsCbSs", + index = 217, + label = "Cds-Cds(Cds-Cds)(Cds-Cds)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cb u0 {1,S} -4 Ss u0 {1,S} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "Cds-CddCsSs", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Cs u0 {1,S} -4 Ss u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} +6 Cd u0 {4,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.9,2.69,3.5,4.28,5.57,6.21,7.37],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (11.6,'kcal/mol','+|-',0.24), + S298 = (-15.67,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""Cd-CdCd Hf=3D est S,Cp mopac nov99""", longDesc = u""" - +AG Vandeputte, added 7 kcal/mol to the following value (see phd M Sabbe) """, ) entry( - index = -1, - label = "Cds-(Cdd-Sd)CsSs", + index = 218, + label = "Cds-Cds(Cds-Cds)(Cds-Cdd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} +6 Cdd u0 {4,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" @@ -6862,17 +6228,19 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Cd)CsSs", + index = 219, + label = "Cds-Cds(Cds-Cds)(Cds-Cdd-Od)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 C u0 {2,D} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} +6 Cdd u0 {4,D} {7,D} +7 Od u0 {6,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cdd-Od)Cs', shortDesc = u"""""", longDesc = u""" @@ -6882,13 +6250,16 @@ entry( index = -1, - label = "Cds-CddCdsSs", + label = "Cds-Cds(Cds-Cds)(Cds-Cdd-Sd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Cd u0 {1,S} -4 Ss u0 {1,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} +6 Cdd u0 {4,D} {7,D} +7 Sd u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -6899,17 +6270,19 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)Ss", + index = 220, + label = "Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} +6 Cdd u0 {4,D} {7,D} +7 C u0 {6,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -6918,18 +6291,18 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)Ss", + index = 221, + label = "Cds-Cds(Cds-Cdd)(Cds-Cdd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} -6 Cd u0 {3,D} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cdd u0 {3,D} +6 Cdd u0 {4,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" @@ -6938,18 +6311,20 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)Ss", + index = 222, + label = "Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cdd u0 {3,D} {7,D} +6 Cdd u0 {4,D} {8,D} +7 Od u0 {5,D} +8 Od u0 {6,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -6958,19 +6333,20 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ss", + index = 223, + label = "Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Sd u0 {6,D} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cdd u0 {3,D} {7,D} +6 Cdd u0 {4,D} {8,D} +7 Od u0 {5,D} +8 C u0 {6,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" @@ -6980,16 +6356,17 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ss", + label = "Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Sd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cdd u0 {3,D} {7,D} +6 Cdd u0 {4,D} {8,D} +7 Sd u0 {5,D} +8 Sd u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -7001,14 +6378,17 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cd)Ss", + label = "Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Ss u0 {1,S} -5 C u0 {2,D} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cdd u0 {3,D} {7,D} +6 Cdd u0 {4,D} {8,D} +7 Sd u0 {5,D} +8 C u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -7019,18 +6399,20 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cds)Ss", + index = 224, + label = "Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 C u0 {2,D} -6 Cd u0 {3,D} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cdd u0 {3,D} {7,D} +6 Cdd u0 {4,D} {8,D} +7 C u0 {5,D} +8 C u0 {6,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" @@ -7040,15 +6422,15 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd)Ss", + label = "Cds-CdsC=S(Cds-Cd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Sd u0 {3,D} +6 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -7060,16 +6442,15 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ss", + label = "Cds-CdsC=S(Cds-Cds)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Sd u0 {6,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {5,D} +5 Cd u0 {4,D} +6 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -7081,16 +6462,15 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ss", + label = "Cds-CdsC=S(Cds-Cdd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} +2 Cd u0 {1,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} +4 Cd u0 {1,S} {5,D} +5 Cdd u0 {4,D} +6 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -7102,15 +6482,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SSs", + label = "Cds-CdsC=S(Cds-Cdd-Sd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {5,D} +5 Cdd u0 {4,D} {6,D} +6 Sd u0 {5,D} +7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -7122,13 +6503,16 @@ entry( index = -1, - label = "Cds-CddCtSs", + label = "Cds-CdsC=S(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Ct u0 {1,S} -4 Ss u0 {1,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {5,D} +5 Cdd u0 {4,D} {6,D} +6 C u0 {5,D} +7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -7140,14 +6524,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CtSs", + label = "Cds-CdsC=SC=S", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Sd u0 {3,D} +6 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -7158,18 +6543,22 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Cd)CtSs", + index = 225, + label = "Cds-CdsCtCs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 C u0 {2,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.5,3.88,4.88,4.18,4.86,5.4,6.01],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (8.11,'kcal/mol','+|-',0.24), + S298 = (-13.02,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""Cd-CtCs RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = u""" @@ -7177,16 +6566,24 @@ ) entry( - index = -1, - label = "Cds-CddCbSs", + index = 1858, + label = "Cd-CdCs(CtN3t)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Cb u0 {1,S} -4 Ss u0 {1,S} +1 * Cd u0 {2,D} {5,S} {6,S} +2 Cd u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} +5 Cs u0 {1,S} +6 Ct u0 {1,S} {7,T} +7 N3t u0 {6,T} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.2,10.6,11.7,12.5,13.8,14.7,15.9],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (40.2,'kcal/mol','+|-',1.3), + S298 = (17.9,'cal/(mol*K)','+|-',1.2), + ), shortDesc = u"""""", longDesc = u""" @@ -7195,17 +6592,16 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)CbSs", + index = 226, + label = "Cds-CdsCtCds", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Ct u0 {1,S} +4 [Cd,CO] u0 {1,S} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -7214,17 +6610,16 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Cd)CbSs", + index = 227, + label = "Cds-CdsCt(Cds-Od)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 C u0 {2,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Ct u0 {1,S} +4 CO u0 {1,S} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Od)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -7233,16 +6628,17 @@ ) entry( - index = 200, - label = "Cds-CdCC", + index = 228, + label = "Cds-CdsCt(Cds-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 C u0 {1,D} -3 C u0 {1,S} -4 C u0 {1,S} +2 Cd u0 {1,D} +3 Ct u0 {1,S} +4 Cd u0 {1,S} {5,D} +5 C u0 {4,D} """, - thermo = u'Cds-CdsCsCs', + thermo = u'Cds-Cds(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -7251,22 +6647,23 @@ ) entry( - index = 201, - label = "Cds-CdsCsCs", + index = 229, + label = "Cds-Cds(Cds-Cds)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 Ct u0 {1,S} +5 Cd u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.1,4.61,4.99,5.26,5.8,6.08,6.36],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (10.34,'kcal/mol','+|-',0.24), - S298 = (-12.7,'cal/(mol*K)','+|-',0.12), + Cpdata = ([3.89,5.26,5.98,6.37,6.67,6.78,6.89],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (7.54,'kcal/mol','+|-',0.24), + S298 = (-14.65,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cd-CsCs BENSON""", + shortDesc = u"""Cd-CtCd RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = u""" @@ -7274,16 +6671,17 @@ ) entry( - index = 202, - label = "Cds-CdsCdsCs", + index = 230, + label = "Cds-Cds(Cds-Cdd)Ct", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 [Cd,CO] u0 {1,S} -4 Cs u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Ct u0 {1,S} +5 Cdd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)Cs', + thermo = u'Cds-Cds(Cds-Cdd-Cd)Ct', shortDesc = u"""""", longDesc = u""" @@ -7292,22 +6690,19 @@ ) entry( - index = 203, - label = "Cds-Cds(Cds-Od)Cs", + index = 231, + label = "Cds-Cds(Cds-Cdd-Od)Ct", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Ct u0 {1,S} +5 Cdd u0 {3,D} {6,D} +6 Od u0 {5,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.4,5.37,5.93,6.18,6.5,6.62,6.72],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (7.5,'kcal/mol','+|-',0.24), - S298 = (-14.6,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""Cd-COCs BENSON Hf, Cd/C/Cd =3D S,Cp""", + thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Od)', + shortDesc = u"""""", longDesc = u""" @@ -7315,16 +6710,18 @@ ) entry( - index = 204, - label = "Cds-Cds(Cds-Cd)Cs", + index = -1, + label = "Cds-Cds(Cds-Cdd-Sd)Ct", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} -4 Cs u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Ct u0 {1,S} +5 Cdd u0 {3,D} {6,D} +6 Sd u0 {5,D} """, - thermo = u'Cds-Cds(Cds-Cds)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -7333,41 +6730,18 @@ ) entry( - index = 205, - label = "Cds-Cds(Cds-Cds)Cs", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Cd u0 {3,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.4,5.37,5.93,6.18,6.5,6.62,6.72],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (8.88,'kcal/mol','+|-',0.24), - S298 = (-14.6,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""Cd-CdCs BENSON""", - longDesc = -u""" - -""", -) - -entry( - index = 206, - label = "Cds-Cds(Cds-Cdd)Cs", + index = 232, + label = "Cds-Cds(Cds-Cdd-Cd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Cdd u0 {3,D} +4 Ct u0 {1,S} +5 Cdd u0 {3,D} {6,D} +6 C u0 {5,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Cd)Cs', + thermo = u'Cds-Cds(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -7376,18 +6750,17 @@ ) entry( - index = 207, - label = "Cds-Cds(Cds-Cdd-Od)Cs", + index = -1, + label = "Cds-CdsCtC=S", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 Od u0 {5,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Ct u0 {1,S} +4 Cd u0 {1,S} {5,D} +5 Sd u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cds)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -7396,19 +6769,22 @@ ) entry( - index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)Cs", + index = 233, + label = "Cds-CdsCtCt", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 Sd u0 {5,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Ct u0 {1,S} +4 Ct u0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.23,4.59,5.41,5.93,6.48,6.74,7.02],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (8.81,'kcal/mol','+|-',0.24), + S298 = (-13.51,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""Cd-CtCt RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = u""" @@ -7416,18 +6792,23 @@ ) entry( - index = 208, - label = "Cds-Cds(Cds-Cdd-Cd)Cs", + index = 1837, + label = "Cds-Cd(CtN3t)(CtN3t)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 C u0 {5,D} +1 * Cd u0 {2,S} {4,S} {6,D} +2 Ct u0 {1,S} {3,T} +3 N3t u0 {2,T} +4 Ct u0 {1,S} {5,T} +5 N3t u0 {4,T} +6 Cd u0 {1,D} """, - thermo = u'Cds-Cds(Cds-Cds)Cs', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (84.1,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), shortDesc = u"""""", longDesc = u""" @@ -7436,23 +6817,22 @@ ) entry( - index = 1204, - label = "Cds-CdsC=SCs", + index = 234, + label = "Cds-CdsCbCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.44,4.73,4.94,5.14,5.48,5.75,6.24],'cal/(mol*K)'), - H298 = (10.34,'kcal/mol'), - S298 = (-11.67,'cal/(mol*K)'), + Cpdata = ([4.4,5.37,5.93,6.18,6.5,6.62,6.72],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (8.64,'kcal/mol','+|-',0.24), + S298 = (-14.6,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = u"""Cd-CbCs BENSON""", longDesc = u""" @@ -7460,16 +6840,16 @@ ) entry( - index = 209, - label = "Cds-CdsCdsCds", + index = 235, + label = "Cds-CdsCbCds", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 [Cd,CO] u0 {1,S} +3 Cb u0 {1,S} 4 [Cd,CO] u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-Cds(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -7478,16 +6858,16 @@ ) entry( - index = 210, - label = "Cds-Cds(Cds-Od)(Cds-Od)", + index = 236, + label = "Cds-CdsCb(Cds-Od)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 CO u0 {1,S} +3 Cb u0 {1,S} 4 CO u0 {1,S} """, - thermo = u'Cds-CdsCsCs', + thermo = u'Cds-Cds(Cds-Od)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -7496,16 +6876,17 @@ ) entry( - index = 211, - label = "Cds-Cds(Cds-Od)(Cds-Cd)", + index = 237, + label = "Cds-Cds(Cds-Cd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 CO u0 {1,S} -4 Cd u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} +5 C u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Od)(Cds-Cds)', + thermo = u'Cds-Cds(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -7514,41 +6895,41 @@ ) entry( - index = 212, - label = "Cds-Cds(Cds-Od)(Cds-Cds)", + index = 238, + label = "Cds-Cds(Cds-Cds)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 CO u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Cd u0 {4,D} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} +5 Cd u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([4.7,6.13,6.87,7.1,7.2,7.16,7.06],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (11.6,'kcal/mol','+|-',0.24), + H298 = (7.18,'kcal/mol','+|-',0.24), S298 = (-16.5,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cd-COCd from CD/CD2/ jwb est 6/97""", + shortDesc = u"""Cd-CbCd BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cd - Cd/Cs/Cs)""", longDesc = u""" -AG Vandeputte, added 7 kcal/mol to the following value (see phd M Sabbe) + """, ) entry( - index = 213, - label = "Cds-Cds(Cds-Od)(Cds-Cdd)", + index = 239, + label = "Cds-Cds(Cds-Cdd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 CO u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Cdd u0 {4,D} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} +5 Cdd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Od)(Cds-Cdd-Cd)', + thermo = u'Cds-Cds(Cds-Cdd-Cd)Cb', shortDesc = u"""""", longDesc = u""" @@ -7557,18 +6938,18 @@ ) entry( - index = 214, - label = "Cds-Cds(Cds-Od)(Cds-Cdd-Od)", + index = 240, + label = "Cds-Cds(Cds-Cdd-Od)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 CO u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Cdd u0 {4,D} {6,D} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} +5 Cdd u0 {3,D} {6,D} 6 Od u0 {5,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Od)Cs', + thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" @@ -7577,18 +6958,38 @@ ) entry( - index = 215, - label = "Cds-Cds(Cds-Od)(Cds-Cdd-Cd)", + index = -1, + label = "Cds-Cds(Cds-Cdd-Sd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 CO u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Cdd u0 {4,D} {6,D} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} +5 Cdd u0 {3,D} {6,D} +6 Sd u0 {5,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 241, + label = "Cds-Cds(Cds-Cdd-Cd)Cb", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} +5 Cdd u0 {3,D} {6,D} 6 C u0 {5,D} """, - thermo = u'Cds-Cds(Cds-Od)(Cds-Cds)', + thermo = u'Cds-Cds(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -7597,16 +6998,17 @@ ) entry( - index = 216, - label = "Cds-Cds(Cds-Cd)(Cds-Cd)", + index = -1, + label = "Cds-CdsCbC=S", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cb u0 {1,S} +4 Cd u0 {1,S} {5,D} +5 Sd u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -7615,44 +7017,45 @@ ) entry( - index = 217, - label = "Cds-Cds(Cds-Cds)(Cds-Cds)", + index = 242, + label = "Cds-CdsCbCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {3,D} -6 Cd u0 {4,D} +3 Cb u0 {1,S} +4 Ct u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([1.9,2.69,3.5,4.28,5.57,6.21,7.37],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (11.6,'kcal/mol','+|-',0.24), - S298 = (-15.67,'cal/(mol*K)','+|-',0.12), + Cpdata = ([2.22,3.14,4.54,4.11,5.06,5.79,6.71],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (6.7,'kcal/mol','+|-',0.24), + S298 = (-17.04,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cd-CdCd Hf=3D est S,Cp mopac nov99""", + shortDesc = u"""Cd-CbCt Hf=3D est S,Cp mopac nov99""", longDesc = u""" -AG Vandeputte, added 7 kcal/mol to the following value (see phd M Sabbe) + """, ) entry( - index = 218, - label = "Cds-Cds(Cds-Cds)(Cds-Cdd)", + index = 243, + label = "Cds-CdsCbCb", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {3,D} -6 Cdd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.7,6.13,6.87,7.1,7.2,7.16,7.06],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (8,'kcal/mol','+|-',0.24), + S298 = (-16.5,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""Cd-CbCb BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cb - Cd/Cs/Cs)""", longDesc = u""" @@ -7660,19 +7063,16 @@ ) entry( - index = 219, - label = "Cds-Cds(Cds-Cds)(Cds-Cdd-Od)", + index = 244, + label = "Cds-CddCsCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {3,D} -6 Cdd u0 {4,D} {7,D} -7 Od u0 {6,D} +2 Cdd u0 {1,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cdd-Od)Cs', + thermo = u'Cds-(Cdd-Cd)CsCs', shortDesc = u"""""", longDesc = u""" @@ -7681,20 +7081,23 @@ ) entry( - index = -1, - label = "Cds-Cds(Cds-Cds)(Cds-Cdd-Sd)", + index = 245, + label = "Cds-(Cdd-Od)CsCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {3,D} -6 Cdd u0 {4,D} {7,D} -7 Sd u0 {6,D} +2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Od u0 {2,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.82,10.74,11.53,13.22,13.46,14.28,15.35],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-1.644,'kcal/mol','+|-',0.24), + S298 = (20.02,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""{CCO/C2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" @@ -7702,19 +7105,17 @@ ) entry( - index = 220, - label = "Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)", + index = -1, + label = "Cds-(Cdd-Sd)CsCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {3,D} -6 Cdd u0 {4,D} {7,D} -7 C u0 {6,D} +2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Sd u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -7723,18 +7124,17 @@ ) entry( - index = 221, - label = "Cds-Cds(Cds-Cdd)(Cds-Cdd)", + index = 246, + label = "Cds-(Cdd-Cd)CsCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cdd u0 {3,D} -6 Cdd u0 {4,D} +2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + thermo = u'Cds-CdsCsCs', shortDesc = u"""""", longDesc = u""" @@ -7743,20 +7143,16 @@ ) entry( - index = 222, - label = "Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od)", + index = 247, + label = "Cds-CddCdsCs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cdd u0 {3,D} {7,D} -6 Cdd u0 {4,D} {8,D} -7 Od u0 {5,D} -8 Od u0 {6,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 [Cd,CO] u0 {1,S} +4 Cs u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -7765,20 +7161,17 @@ ) entry( - index = 223, - label = "Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Cd)", + index = 248, + label = "Cds-(Cdd-Od)(Cds-Od)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cdd u0 {3,D} {7,D} -6 Cdd u0 {4,D} {8,D} -7 Od u0 {5,D} -8 C u0 {6,D} +2 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} +5 Od u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cds-(Cdd-Od)CsCs', shortDesc = u"""""", longDesc = u""" @@ -7787,20 +7180,18 @@ ) entry( - index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + index = 249, + label = "Cds-(Cdd-Od)(Cds-Cd)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cdd u0 {3,D} {7,D} -6 Cdd u0 {4,D} {8,D} -7 Sd u0 {5,D} -8 Sd u0 {6,D} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 Od u0 {2,D} +6 C u0 {3,D} """, - thermo = None, + thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -7809,20 +7200,18 @@ ) entry( - index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + index = 250, + label = "Cds-(Cdd-Od)(Cds-Cds)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cdd u0 {3,D} {7,D} -6 Cdd u0 {4,D} {8,D} -7 Sd u0 {5,D} -8 C u0 {6,D} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 Od u0 {2,D} +6 Cd u0 {3,D} """, - thermo = None, + thermo = u'Cds-(Cdd-Od)CsCs', shortDesc = u"""""", longDesc = u""" @@ -7831,20 +7220,18 @@ ) entry( - index = 224, - label = "Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + index = 251, + label = "Cds-(Cdd-Od)(Cds-Cdd)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cdd u0 {3,D} {7,D} -6 Cdd u0 {4,D} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 Od u0 {2,D} +6 Cdd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)', + thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs', shortDesc = u"""""", longDesc = u""" @@ -7853,18 +7240,25 @@ ) entry( - index = -1, - label = "Cds-CdsC=S(Cds-Cd)", + index = 252, + label = "Cds-(Cdd-Od)(Cds-Cdd-Od)Cs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} -5 Sd u0 {3,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 Od u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Od u0 {6,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.1,11.24,12.12,12.84,14,14.75,15.72],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-2.07,'kcal/mol','+|-',0.24), + S298 = (19.65,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""{CCO/C/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" @@ -7872,18 +7266,19 @@ ) entry( - index = -1, - label = "Cds-CdsC=S(Cds-Cds)", + index = 253, + label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {5,D} -5 Cd u0 {4,D} -6 Sd u0 {3,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 Od u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 C u0 {6,D} """, - thermo = None, + thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -7893,15 +7288,15 @@ entry( index = -1, - label = "Cds-CdsC=S(Cds-Cdd)", + label = "Cds-(Cdd-Sd)(Cds-Cd)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {5,D} -5 Cdd u0 {4,D} -6 Sd u0 {3,D} +4 Cs u0 {1,S} +5 Sd u0 {2,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -7913,16 +7308,15 @@ entry( index = -1, - label = "Cds-CdsC=S(Cds-Cdd-Sd)", + label = "Cds-(Cdd-Sd)(Cds-Cds)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {5,D} -5 Cdd u0 {4,D} {6,D} -6 Sd u0 {5,D} -7 Sd u0 {3,D} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 Sd u0 {2,D} +6 Cd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -7934,16 +7328,15 @@ entry( index = -1, - label = "Cds-CdsC=S(Cds-Cdd-Cd)", + label = "Cds-(Cdd-Sd)(Cds-Cdd)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {5,D} -5 Cdd u0 {4,D} {6,D} -6 C u0 {5,D} -7 Sd u0 {3,D} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -7955,15 +7348,16 @@ entry( index = -1, - label = "Cds-CdsC=SC=S", + label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Sd u0 {3,D} -6 Sd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Sd u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -7974,22 +7368,20 @@ ) entry( - index = 225, - label = "Cds-CdsCtCs", - group = + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cs", + group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 C u0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.5,3.88,4.88,4.18,4.86,5.4,6.01],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (8.11,'kcal/mol','+|-',0.24), - S298 = (-13.02,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""Cd-CtCs RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + thermo = None, + shortDesc = u"""""", longDesc = u""" @@ -7997,24 +7389,18 @@ ) entry( - index = 1858, - label = "Cd-CdCs(CtN3t)", + index = 254, + label = "Cds-(Cdd-Cd)(Cds-Cd)Cs", group = """ -1 * Cd u0 {2,D} {5,S} {6,S} -2 Cd u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} -5 Cs u0 {1,S} -6 Ct u0 {1,S} {7,T} -7 N3t u0 {6,T} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.2,10.6,11.7,12.5,13.8,14.7,15.9],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (40.2,'kcal/mol','+|-',1.3), - S298 = (17.9,'cal/(mol*K)','+|-',1.2), - ), + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -8023,16 +7409,139 @@ ) entry( - index = 226, - label = "Cds-CdsCtCds", + index = 255, + label = "Cds-(Cdd-Cd)(Cds-Cds)Cs", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +6 Cd u0 {3,D} +""", + thermo = u'Cds-Cds(Cds-Cds)Cs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 256, + label = "Cds-(Cdd-Cd)(Cds-Cdd)Cs", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +6 Cdd u0 {3,D} +""", + thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 257, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)Cs", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Od u0 {6,D} +""", + thermo = u'Cds-Cds(Cds-Cdd-Od)Cs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cs", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Sd u0 {6,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 258, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 C u0 {6,D} +""", + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cds-(Cdd-Sd)C=SCs", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 Sd u0 {2,D} +6 Sd u0 {3,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 259, + label = "Cds-CddCdsCds", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Ct u0 {1,S} +2 Cdd u0 {1,D} +3 [Cd,CO] u0 {1,S} 4 [Cd,CO] u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cds)Ct', + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -8041,14 +7550,373 @@ ) entry( - index = 227, - label = "Cds-CdsCt(Cds-Od)", + index = 260, + label = "Cds-(Cdd-Od)(Cds-Od)(Cds-Od)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Ct u0 {1,S} -4 CO u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 CO u0 {1,S} +5 Od u0 {2,D} +""", + thermo = u'Cds-(Cdd-Od)CsCs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 261, + label = "Cds-(Cdd-Od)(Cds-Cd)(Cds-Od)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 CO u0 {1,S} +5 Od u0 {2,D} +6 C u0 {3,D} +""", + thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Od)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 262, + label = "Cds-(Cdd-Od)(Cds-Cds)(Cds-Od)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 CO u0 {1,S} +5 Od u0 {2,D} +6 Cd u0 {3,D} +""", + thermo = u'Cds-(Cdd-Od)(Cds-Od)Cs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 263, + label = "Cds-(Cdd-Od)(Cds-Cdd)(Cds-Od)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 CO u0 {1,S} +5 Od u0 {2,D} +6 Cdd u0 {3,D} +""", + thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Od)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 264, + label = "Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Od)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 CO u0 {1,S} +5 Od u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Od u0 {6,D} +""", + thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Od)Cs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 265, + label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Od)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 CO u0 {1,S} +5 Od u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 C u0 {6,D} +""", + thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Od)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 266, + label = "Cds-(Cdd-Od)(Cds-Cd)(Cds-Cd)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Od u0 {2,D} +6 C u0 {3,D} +7 C u0 {4,D} +""", + thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 267, + label = "Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Od u0 {2,D} +6 Cd u0 {3,D} +7 Cd u0 {4,D} +""", + thermo = u'Cds-(Cdd-Od)CsCs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 268, + label = "Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cds)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Od u0 {2,D} +6 Cdd u0 {3,D} +7 Cd u0 {4,D} +""", + thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cds)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 269, + label = "Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Od u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cd u0 {4,D} +8 Od u0 {6,D} +""", + thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Od)Cs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 270, + label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cds)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Od u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cd u0 {4,D} +8 C u0 {6,D} +""", + thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 271, + label = "Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cdd)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Od u0 {2,D} +6 Cdd u0 {3,D} +7 Cdd u0 {4,D} +""", + thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 272, + label = "Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Od u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Od u0 {6,D} +9 Od u0 {7,D} +""", + thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 273, + label = "Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Od u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Od u0 {6,D} +9 C u0 {7,D} +""", + thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 274, + label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Od u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 C u0 {6,D} +9 C u0 {7,D} +""", + thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 275, + label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Od)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} +""", + thermo = u'Cds-Cds(Cds-Od)(Cds-Od)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 276, + label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Cd)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 Cd u0 {1,S} {6,D} +5 C u0 {2,D} +6 C u0 {4,D} +""", + thermo = u'Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 277, + label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 Cd u0 {1,S} {6,D} +5 C u0 {2,D} +6 Cd u0 {4,D} """, thermo = u'Cds-Cds(Cds-Od)(Cds-Cds)', shortDesc = u"""""", @@ -8059,16 +7927,18 @@ ) entry( - index = 228, - label = "Cds-CdsCt(Cds-Cd)", + index = 278, + label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Ct u0 {1,S} -4 Cd u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 Cd u0 {1,S} {6,D} +5 C u0 {2,D} +6 Cdd u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cds)Ct', + thermo = u'Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" @@ -8077,23 +7947,20 @@ ) entry( - index = 229, - label = "Cds-Cds(Cds-Cds)Ct", + index = 279, + label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Od)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ct u0 {1,S} -5 Cd u0 {3,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 Cd u0 {1,S} {6,D} +5 C u0 {2,D} +6 Cdd u0 {4,D} {7,D} +7 Od u0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.89,5.26,5.98,6.37,6.67,6.78,6.89],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (7.54,'kcal/mol','+|-',0.24), - S298 = (-14.65,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""Cd-CtCd RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + thermo = u'Cds-Cds(Cds-Od)(Cds-Cdd-Od)', + shortDesc = u"""""", longDesc = u""" @@ -8101,17 +7968,19 @@ ) entry( - index = 230, - label = "Cds-Cds(Cds-Cdd)Ct", + index = 280, + label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ct u0 {1,S} -5 Cdd u0 {3,D} +2 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 Cd u0 {1,S} {6,D} +5 C u0 {2,D} +6 Cdd u0 {4,D} {7,D} +7 C u0 {6,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Cd)Ct', + thermo = u'Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -8120,18 +7989,19 @@ ) entry( - index = 231, - label = "Cds-Cds(Cds-Cdd-Od)Ct", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cd)(Cds-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ct u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 Od u0 {5,D} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Sd u0 {2,D} +6 C u0 {3,D} +7 C u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Od)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -8141,15 +8011,16 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)Ct", + label = "Cds-(Cdd-Sd)(Cds-Cds)(Cds-Cds)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ct u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 Sd u0 {5,D} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Sd u0 {2,D} +6 Cd u0 {3,D} +7 Cd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -8160,18 +8031,19 @@ ) entry( - index = 232, - label = "Cds-Cds(Cds-Cdd-Cd)Ct", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cds)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ct u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 C u0 {5,D} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} +7 Cd u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cds)Ct', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -8181,14 +8053,17 @@ entry( index = -1, - label = "Cds-CdsCtC=S", + label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cds)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Ct u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Sd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cd u0 {4,D} +8 Sd u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -8199,22 +8074,196 @@ ) entry( - index = 233, - label = "Cds-CdsCtCt", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cds)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Ct u0 {1,S} -4 Ct u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cd u0 {4,D} +8 C u0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.23,4.59,5.41,5.93,6.48,6.74,7.02],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (8.81,'kcal/mol','+|-',0.24), - S298 = (-13.51,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""Cd-CtCt RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cdd)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} +7 Cdd u0 {4,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Sd u0 {6,D} +9 Sd u0 {7,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Sd u0 {6,D} +9 C u0 {7,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 C u0 {6,D} +9 C u0 {7,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 281, + label = "Cds-(Cdd-Cd)(Cds-Cd)(Cds-Cd)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 C u0 {3,D} +7 C u0 {4,D} +""", + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 282, + label = "Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 Cd u0 {3,D} +7 Cd u0 {4,D} +""", + thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 283, + label = "Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cds)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 Cdd u0 {3,D} +7 Cd u0 {4,D} +""", + thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 284, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cd u0 {4,D} +8 Od u0 {6,D} +""", + thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Od)', + shortDesc = u"""""", longDesc = u""" @@ -8222,23 +8271,20 @@ ) entry( - index = 1837, - label = "Cds-Cd(CtN3t)(CtN3t)", + index = -1, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cds)", group = """ -1 * Cd u0 {2,S} {4,S} {6,D} -2 Ct u0 {1,S} {3,T} -3 N3t u0 {2,T} -4 Ct u0 {1,S} {5,T} -5 N3t u0 {4,T} -6 Cd u0 {1,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cd u0 {4,D} +8 Sd u0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (84.1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -8247,22 +8293,21 @@ ) entry( - index = 234, - label = "Cds-CdsCbCs", + index = 285, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cd u0 {4,D} +8 C u0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.4,5.37,5.93,6.18,6.5,6.62,6.72],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (8.64,'kcal/mol','+|-',0.24), - S298 = (-14.6,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""Cd-CbCs BENSON""", + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', + shortDesc = u"""""", longDesc = u""" @@ -8270,16 +8315,19 @@ ) entry( - index = 235, - label = "Cds-CdsCbCds", + index = 286, + label = "Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cdd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cb u0 {1,S} -4 [Cd,CO] u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 Cdd u0 {3,D} +7 Cdd u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cds)Cb', + thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" @@ -8288,16 +8336,21 @@ ) entry( - index = 236, - label = "Cds-CdsCb(Cds-Od)", + index = 287, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Od)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cb u0 {1,S} -4 CO u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Od u0 {6,D} +9 Od u0 {7,D} """, - thermo = u'Cds-Cds(Cds-Od)(Cds-Cds)', + thermo = u'Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" @@ -8306,16 +8359,21 @@ ) entry( - index = 237, - label = "Cds-Cds(Cds-Cd)Cb", + index = 288, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Cd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} -4 Cb u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Od u0 {6,D} +9 C u0 {7,D} """, - thermo = u'Cds-Cds(Cds-Cds)Cb', + thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -8324,23 +8382,22 @@ ) entry( - index = 238, - label = "Cds-Cds(Cds-Cds)Cb", + index = -1, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cb u0 {1,S} -5 Cd u0 {3,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Sd u0 {6,D} +9 Sd u0 {7,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.7,6.13,6.87,7.1,7.2,7.16,7.06],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (7.18,'kcal/mol','+|-',0.24), - S298 = (-16.5,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""Cd-CbCd BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cd - Cd/Cs/Cs)""", + thermo = None, + shortDesc = u"""""", longDesc = u""" @@ -8348,17 +8405,21 @@ ) entry( - index = 239, - label = "Cds-Cds(Cds-Cdd)Cb", + index = -1, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cb u0 {1,S} -5 Cdd u0 {3,D} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Sd u0 {6,D} +9 C u0 {7,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Cd)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -8367,18 +8428,21 @@ ) entry( - index = 240, - label = "Cds-Cds(Cds-Cdd-Od)Cb", + index = 289, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cb u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 Od u0 {5,D} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 C u0 {6,D} +9 C u0 {7,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -8388,15 +8452,16 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)Cb", + label = "Cds-(Cdd-Sd)(Cds-Cd)C=S", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cb u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 Sd u0 {5,D} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {6,D} +5 Sd u0 {2,D} +6 Sd u0 {4,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -8407,18 +8472,19 @@ ) entry( - index = 241, - label = "Cds-Cds(Cds-Cdd-Cd)Cb", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cds)C=S", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cb u0 {1,S} -5 Cdd u0 {3,D} {6,D} -6 C u0 {5,D} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Sd u0 {2,D} +6 Cd u0 {3,D} +7 Sd u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cds)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -8428,14 +8494,16 @@ entry( index = -1, - label = "Cds-CdsCbC=S", + label = "Cds-(Cdd-Sd)(Cds-Cdd)C=S", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cb u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Sd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} +7 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -8446,22 +8514,21 @@ ) entry( - index = 242, - label = "Cds-CdsCbCt", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)C=S", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cb u0 {1,S} -4 Ct u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {8,D} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Sd u0 {6,D} +8 Sd u0 {4,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([2.22,3.14,4.54,4.11,5.06,5.79,6.71],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (6.7,'kcal/mol','+|-',0.24), - S298 = (-17.04,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""Cd-CbCt Hf=3D est S,Cp mopac nov99""", + thermo = None, + shortDesc = u"""""", longDesc = u""" @@ -8469,22 +8536,21 @@ ) entry( - index = 243, - label = "Cds-CdsCbCb", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)C=S", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cb u0 {1,S} -4 Cb u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {8,D} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 C u0 {6,D} +8 Sd u0 {4,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.7,6.13,6.87,7.1,7.2,7.16,7.06],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (8,'kcal/mol','+|-',0.24), - S298 = (-16.5,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""Cd-CbCb BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cb - Cd/Cs/Cs)""", + thermo = None, + shortDesc = u"""""", longDesc = u""" @@ -8492,16 +8558,19 @@ ) entry( - index = 244, - label = "Cds-CddCsCs", + index = -1, + label = "Cds-(Cdd-Cd)C=S(Cds-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 Sd u0 {3,D} +7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Cd)CsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -8510,23 +8579,20 @@ ) entry( - index = 245, - label = "Cds-(Cdd-Od)CsCs", + index = -1, + label = "Cds-(Cdd-Cd)C=S(Cds-Cds)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Od u0 {2,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {6,D} +5 C u0 {2,D} +6 Cd u0 {4,D} +7 Sd u0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.82,10.74,11.53,13.22,13.46,14.28,15.35],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-1.644,'kcal/mol','+|-',0.24), - S298 = (20.02,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""{CCO/C2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + thermo = None, + shortDesc = u"""""", longDesc = u""" @@ -8535,14 +8601,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CsCs", + label = "Cds-(Cdd-Cd)C=S(Cds-Cdd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Sd u0 {2,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {6,D} +5 C u0 {2,D} +6 Cdd u0 {4,D} +7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -8553,17 +8621,20 @@ ) entry( - index = 246, - label = "Cds-(Cdd-Cd)CsCs", + index = -1, + label = "Cds-(Cdd-Cd)C=S(Cds-Cdd-Sd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Cd u0 {1,S} {8,D} +4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} +6 Cdd u0 {4,D} {7,D} +7 Sd u0 {6,D} +8 Sd u0 {3,D} """, - thermo = u'Cds-CdsCsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -8572,16 +8643,20 @@ ) entry( - index = 247, - label = "Cds-CddCdsCs", + index = -1, + label = "Cds-(Cdd-Cd)C=S(Cds-Cdd-Cd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 [Cd,CO] u0 {1,S} -4 Cs u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {8,D} +4 Cd u0 {1,S} {6,D} +5 C u0 {2,D} +6 Cdd u0 {4,D} {7,D} +7 C u0 {6,D} +8 Sd u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -8590,17 +8665,19 @@ ) entry( - index = 248, - label = "Cds-(Cdd-Od)(Cds-Od)Cs", + index = -1, + label = "Cds-(Cdd-Sd)C=SC=S", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 Cs u0 {1,S} -5 Od u0 {2,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Sd u0 {2,D} +6 Sd u0 {3,D} +7 Sd u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)CsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -8609,17 +8686,19 @@ ) entry( - index = 249, - label = "Cds-(Cdd-Od)(Cds-Cd)Cs", + index = -1, + label = "Cds-(Cdd-Cd)C=SC=S", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -5 Od u0 {2,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 Sd u0 {3,D} +7 Sd u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -8628,18 +8707,16 @@ ) entry( - index = 250, - label = "Cds-(Cdd-Od)(Cds-Cds)Cs", + index = 290, + label = "Cds-CddCtCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +2 Cdd u0 {1,D} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Od u0 {2,D} -6 Cd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)CsCs', + thermo = u'Cds-(Cdd-Cd)CtCs', shortDesc = u"""""", longDesc = u""" @@ -8648,18 +8725,17 @@ ) entry( - index = 251, - label = "Cds-(Cdd-Od)(Cds-Cdd)Cs", + index = 291, + label = "Cds-(Cdd-Od)CtCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Od u0 {2,D} -6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs', + thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -8668,25 +8744,18 @@ ) entry( - index = 252, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)Cs", + index = -1, + label = "Cds-(Cdd-Sd)CtCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Od u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Od u0 {6,D} +5 Sd u0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.1,11.24,12.12,12.84,14,14.75,15.72],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-2.07,'kcal/mol','+|-',0.24), - S298 = (19.65,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""{CCO/C/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + thermo = None, + shortDesc = u"""""", longDesc = u""" @@ -8694,19 +8763,17 @@ ) entry( - index = 253, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs", + index = 292, + label = "Cds-(Cdd-Cd)CtCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Od u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} +5 C u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cs', + thermo = u'Cds-CdsCtCs', shortDesc = u"""""", longDesc = u""" @@ -8715,17 +8782,16 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)Cs", + index = 293, + label = "Cds-CddCtCds", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -5 Sd u0 {2,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 Ct u0 {1,S} +4 [Cd,CO] u0 {1,S} """, - thermo = None, + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -8734,18 +8800,17 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)Cs", + index = 294, + label = "Cds-(Cdd-Od)(Cds-Od)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 Sd u0 {2,D} -6 Cd u0 {3,D} +3 CO u0 {1,S} +4 Ct u0 {1,S} +5 Od u0 {2,D} """, - thermo = None, + thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Od)', shortDesc = u"""""", longDesc = u""" @@ -8754,18 +8819,18 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)Cs", + index = 295, + label = "Cds-(Cdd-Od)(Cds-Cd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} +4 Ct u0 {1,S} +5 Od u0 {2,D} +6 C u0 {3,D} """, - thermo = None, + thermo = u'Cds-(Cdd-Od)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -8774,19 +8839,18 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cs", + index = 296, + label = "Cds-(Cdd-Od)(Cds-Cds)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Sd u0 {6,D} +4 Ct u0 {1,S} +5 Od u0 {2,D} +6 Cd u0 {3,D} """, - thermo = None, + thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -8795,19 +8859,18 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cs", + index = 297, + label = "Cds-(Cdd-Od)(Cds-Cdd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} +4 Ct u0 {1,S} +5 Od u0 {2,D} +6 Cdd u0 {3,D} """, - thermo = None, + thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct', shortDesc = u"""""", longDesc = u""" @@ -8816,17 +8879,19 @@ ) entry( - index = 254, - label = "Cds-(Cdd-Cd)(Cds-Cd)Cs", + index = 298, + label = "Cds-(Cdd-Od)(Cds-Cdd-Od)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +3 Cd u0 {1,S} {6,D} +4 Ct u0 {1,S} +5 Od u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Od u0 {6,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cs', + thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -8835,18 +8900,19 @@ ) entry( - index = 255, - label = "Cds-(Cdd-Cd)(Cds-Cds)Cs", + index = 299, + label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 C u0 {2,D} -6 Cd u0 {3,D} +4 Ct u0 {1,S} +5 Od u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 C u0 {6,D} """, - thermo = u'Cds-Cds(Cds-Cds)Cs', + thermo = u'Cds-(Cdd-Od)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -8855,18 +8921,18 @@ ) entry( - index = 256, - label = "Cds-(Cdd-Cd)(Cds-Cdd)Cs", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} +4 Ct u0 {1,S} +5 Sd u0 {2,D} +6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -8875,19 +8941,18 @@ ) entry( - index = 257, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)Cs", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cds)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Od u0 {6,D} +4 Ct u0 {1,S} +5 Sd u0 {2,D} +6 Cd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Od)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -8897,16 +8962,15 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cs", + label = "Cds-(Cdd-Sd)(Cds-Cdd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Sd u0 {6,D} +4 Ct u0 {1,S} +5 Sd u0 {2,D} +6 Cdd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -8917,19 +8981,19 @@ ) entry( - index = 258, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs", + index = -1, + label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 C u0 {2,D} +4 Ct u0 {1,S} +5 Sd u0 {2,D} 6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} +7 Sd u0 {6,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -8939,15 +9003,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SCs", + label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +4 Ct u0 {1,S} 5 Sd u0 {2,D} -6 Sd u0 {3,D} +6 Cdd u0 {3,D} {7,D} +7 C u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -8958,16 +9023,18 @@ ) entry( - index = 259, - label = "Cds-CddCdsCds", + index = 300, + label = "Cds-(Cdd-Cd)(Cds-Cd)Ct", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Ct u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -8976,17 +9043,18 @@ ) entry( - index = 260, - label = "Cds-(Cdd-Od)(Cds-Od)(Cds-Od)", + index = 301, + label = "Cds-(Cdd-Cd)(Cds-Cds)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 CO u0 {1,S} -5 Od u0 {2,D} +3 Cd u0 {1,S} {6,D} +4 Ct u0 {1,S} +5 C u0 {2,D} +6 Cd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)CsCs', + thermo = u'Cds-Cds(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -8995,17 +9063,18 @@ ) entry( - index = 261, - label = "Cds-(Cdd-Od)(Cds-Cd)(Cds-Od)", + index = 302, + label = "Cds-(Cdd-Cd)(Cds-Cdd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 CO u0 {1,S} -5 Od u0 {2,D} +3 Cd u0 {1,S} {6,D} +4 Ct u0 {1,S} +5 C u0 {2,D} +6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Od)', + thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct', shortDesc = u"""""", longDesc = u""" @@ -9014,18 +9083,19 @@ ) entry( - index = 262, - label = "Cds-(Cdd-Od)(Cds-Cds)(Cds-Od)", + index = 303, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 CO u0 {1,S} -5 Od u0 {2,D} -6 Cd u0 {3,D} +4 Ct u0 {1,S} +5 C u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Od u0 {6,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Od)Cs', + thermo = u'Cds-Cds(Cds-Cdd-Od)Ct', shortDesc = u"""""", longDesc = u""" @@ -9034,18 +9104,19 @@ ) entry( - index = 263, - label = "Cds-(Cdd-Od)(Cds-Cdd)(Cds-Od)", + index = -1, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 CO u0 {1,S} -5 Od u0 {2,D} -6 Cdd u0 {3,D} +4 Ct u0 {1,S} +5 C u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Sd u0 {6,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Od)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -9054,19 +9125,19 @@ ) entry( - index = 264, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Od)", + index = 304, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 CO u0 {1,S} -5 Od u0 {2,D} +4 Ct u0 {1,S} +5 C u0 {2,D} 6 Cdd u0 {3,D} {7,D} -7 Od u0 {6,D} +7 C u0 {6,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Od)Cs', + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -9075,19 +9146,18 @@ ) entry( - index = 265, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Od)", + index = -1, + label = "Cds-(Cdd-Sd)C=SCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 CO u0 {1,S} -5 Od u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} +4 Ct u0 {1,S} +5 Sd u0 {2,D} +6 Sd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Od)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -9096,17 +9166,16 @@ ) entry( - index = 266, - label = "Cds-(Cdd-Od)(Cds-Cd)(Cds-Cd)", + index = 305, + label = "Cds-CddCtCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Cd u0 {1,S} -5 Od u0 {2,D} +2 Cdd u0 {1,D} +3 Ct u0 {1,S} +4 Ct u0 {1,S} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-(Cdd-Cd)CtCt', shortDesc = u"""""", longDesc = u""" @@ -9115,19 +9184,17 @@ ) entry( - index = 267, - label = "Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)", + index = 306, + label = "Cds-(Cdd-Od)CtCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} +4 Ct u0 {1,S} 5 Od u0 {2,D} -6 Cd u0 {3,D} -7 Cd u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)CsCs', + thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -9136,19 +9203,17 @@ ) entry( - index = 268, - label = "Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cds)", + index = -1, + label = "Cds-(Cdd-Sd)CtCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Od u0 {2,D} -6 Cdd u0 {3,D} -7 Cd u0 {4,D} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Sd u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -9157,20 +9222,17 @@ ) entry( - index = 269, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds)", + index = 307, + label = "Cds-(Cdd-Cd)CtCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Od u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cd u0 {4,D} -8 Od u0 {6,D} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 C u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Od)Cs', + thermo = u'Cds-CdsCtCt', shortDesc = u"""""", longDesc = u""" @@ -9179,20 +9241,16 @@ ) entry( - index = 270, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cds)", + index = 308, + label = "Cds-CddCbCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Od u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cd u0 {4,D} -8 C u0 {6,D} +2 Cdd u0 {1,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-(Cdd-Cd)CbCs', shortDesc = u"""""", longDesc = u""" @@ -9201,19 +9259,17 @@ ) entry( - index = 271, - label = "Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cdd)", + index = 309, + label = "Cds-(Cdd-Od)CbCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} 5 Od u0 {2,D} -6 Cdd u0 {3,D} -7 Cdd u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -9222,21 +9278,17 @@ ) entry( - index = 272, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)", + index = -1, + label = "Cds-(Cdd-Sd)CbCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Od u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Od u0 {6,D} -9 Od u0 {7,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Sd u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -9245,21 +9297,17 @@ ) entry( - index = 273, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + index = 310, + label = "Cds-(Cdd-Cd)CbCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Od u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Od u0 {6,D} -9 C u0 {7,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds)', + thermo = u'Cds-CdsCbCs', shortDesc = u"""""", longDesc = u""" @@ -9268,21 +9316,16 @@ ) entry( - index = 274, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + index = 311, + label = "Cds-CddCbCds", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Od u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 C u0 {6,D} -9 C u0 {7,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 Cb u0 {1,S} +4 [Cd,CO] u0 {1,S} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -9291,17 +9334,17 @@ ) entry( - index = 275, - label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Od)", + index = 312, + label = "Cds-(Cdd-Od)(Cds-Od)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} -4 CO u0 {1,S} -5 C u0 {2,D} +4 Cb u0 {1,S} +5 Od u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Od)(Cds-Od)', + thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Od)', shortDesc = u"""""", longDesc = u""" @@ -9310,17 +9353,18 @@ ) entry( - index = 276, - label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Cd)", + index = 313, + label = "Cds-(Cdd-Od)(Cds-Cd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 Cd u0 {1,S} -5 C u0 {2,D} +3 Cd u0 {1,S} {6,D} +4 Cb u0 {1,S} +5 Od u0 {2,D} +6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds)', + thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -9329,18 +9373,18 @@ ) entry( - index = 277, - label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds)", + index = 314, + label = "Cds-(Cdd-Od)(Cds-Cds)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 Cd u0 {1,S} {6,D} -5 C u0 {2,D} -6 Cd u0 {4,D} +3 Cd u0 {1,S} {6,D} +4 Cb u0 {1,S} +5 Od u0 {2,D} +6 Cd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Od)(Cds-Cds)', + thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -9349,18 +9393,18 @@ ) entry( - index = 278, - label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd)", + index = 315, + label = "Cds-(Cdd-Od)(Cds-Cdd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 Cd u0 {1,S} {6,D} -5 C u0 {2,D} -6 Cdd u0 {4,D} +3 Cd u0 {1,S} {6,D} +4 Cb u0 {1,S} +5 Od u0 {2,D} +6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd)', + thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb', shortDesc = u"""""", longDesc = u""" @@ -9369,19 +9413,19 @@ ) entry( - index = 279, - label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Od)", + index = 316, + label = "Cds-(Cdd-Od)(Cds-Cdd-Od)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 Cd u0 {1,S} {6,D} -5 C u0 {2,D} -6 Cdd u0 {4,D} {7,D} +3 Cd u0 {1,S} {6,D} +4 Cb u0 {1,S} +5 Od u0 {2,D} +6 Cdd u0 {3,D} {7,D} 7 Od u0 {6,D} """, - thermo = u'Cds-Cds(Cds-Od)(Cds-Cdd-Od)', + thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -9390,19 +9434,19 @@ ) entry( - index = 280, - label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd)", + index = 317, + label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 Cd u0 {1,S} {6,D} -5 C u0 {2,D} -6 Cdd u0 {4,D} {7,D} +3 Cd u0 {1,S} {6,D} +4 Cb u0 {1,S} +5 Od u0 {2,D} +6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds)', + thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -9412,14 +9456,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)(Cds-Cd)", + label = "Cds-(Cdd-Sd)(Cds-Cd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cb u0 {1,S} 5 Sd u0 {2,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9431,16 +9476,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)(Cds-Cds)", + label = "Cds-(Cdd-Sd)(Cds-Cds)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} 5 Sd u0 {2,D} 6 Cd u0 {3,D} -7 Cd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9452,16 +9496,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cds)", + label = "Cds-(Cdd-Sd)(Cds-Cdd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} 5 Sd u0 {2,D} 6 Cdd u0 {3,D} -7 Cd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9473,17 +9516,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cds)", + label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} 5 Sd u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cd u0 {4,D} -8 Sd u0 {6,D} +6 Cdd u0 {3,D} {7,D} +7 Sd u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -9495,17 +9537,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cds)", + label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} 5 Sd u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cd u0 {4,D} -8 C u0 {6,D} +6 Cdd u0 {3,D} {7,D} +7 C u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -9516,19 +9557,18 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cdd)", + index = 318, + label = "Cds-(Cdd-Cd)(Cds-Cd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} -7 Cdd u0 {4,D} +4 Cb u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, - thermo = None, + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -9537,21 +9577,18 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + index = 319, + label = "Cds-(Cdd-Cd)(Cds-Cds)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Sd u0 {6,D} -9 Sd u0 {7,D} +4 Cb u0 {1,S} +5 C u0 {2,D} +6 Cd u0 {3,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -9560,21 +9597,18 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + index = 320, + label = "Cds-(Cdd-Cd)(Cds-Cdd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Sd u0 {6,D} -9 C u0 {7,D} +4 Cb u0 {1,S} +5 C u0 {2,D} +6 Cdd u0 {3,D} """, - thermo = None, + thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb', shortDesc = u"""""", longDesc = u""" @@ -9583,21 +9617,19 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + index = 321, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 C u0 {6,D} -9 C u0 {7,D} +4 Cb u0 {1,S} +5 C u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Od u0 {6,D} """, - thermo = None, + thermo = u'Cds-Cds(Cds-Cdd-Od)Cb', shortDesc = u"""""", longDesc = u""" @@ -9606,17 +9638,19 @@ ) entry( - index = 281, - label = "Cds-(Cdd-Cd)(Cds-Cd)(Cds-Cd)", + index = -1, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cb u0 {1,S} 5 C u0 {2,D} +6 Cdd u0 {3,D} {7,D} +7 Sd u0 {6,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -9625,19 +9659,19 @@ ) entry( - index = 282, - label = "Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)", + index = 322, + label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} 5 C u0 {2,D} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +6 Cdd u0 {3,D} {7,D} +7 C u0 {6,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -9646,19 +9680,18 @@ ) entry( - index = 283, - label = "Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cds)", + index = -1, + label = "Cds-(Cdd-Sd)C=SCb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 C u0 {2,D} -6 Cdd u0 {3,D} -7 Cd u0 {4,D} +4 Cb u0 {1,S} +5 Sd u0 {2,D} +6 Sd u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -9667,20 +9700,35 @@ ) entry( - index = 284, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds)", + index = 323, + label = "Cds-CddCbCt", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 Cb u0 {1,S} +4 Ct u0 {1,S} +""", + thermo = u'Cds-(Cdd-Cd)CbCt', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 324, + label = "Cds-(Cdd-Od)CbCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 C u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cd u0 {4,D} -8 Od u0 {6,D} +3 Cb u0 {1,S} +4 Ct u0 {1,S} +5 Od u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cds-(Cdd-Od)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -9690,17 +9738,14 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cds)", + label = "Cds-(Cdd-Sd)CbCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 C u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cd u0 {4,D} -8 Sd u0 {6,D} +3 Cb u0 {1,S} +4 Ct u0 {1,S} +5 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9711,20 +9756,17 @@ ) entry( - index = 285, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds)", + index = 325, + label = "Cds-(Cdd-Cd)CbCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} +4 Ct u0 {1,S} 5 C u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cd u0 {4,D} -8 C u0 {6,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-CdsCbCt', shortDesc = u"""""", longDesc = u""" @@ -9733,19 +9775,16 @@ ) entry( - index = 286, - label = "Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cdd)", + index = 326, + label = "Cds-CddCbCb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 C u0 {2,D} -6 Cdd u0 {3,D} -7 Cdd u0 {4,D} +2 Cdd u0 {1,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + thermo = u'Cds-(Cdd-Cd)CbCb', shortDesc = u"""""", longDesc = u""" @@ -9754,21 +9793,17 @@ ) entry( - index = 287, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Od)", + index = 327, + label = "Cds-(Cdd-Od)CbCb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 C u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Od u0 {6,D} -9 Od u0 {7,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} +5 Od u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -9777,21 +9812,17 @@ ) entry( - index = 288, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + index = -1, + label = "Cds-(Cdd-Sd)CbCb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 C u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Od u0 {6,D} -9 C u0 {7,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} +5 Sd u0 {2,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -9800,21 +9831,17 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + index = 328, + label = "Cds-(Cdd-Cd)CbCb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} 5 C u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Sd u0 {6,D} -9 Sd u0 {7,D} """, - thermo = None, + thermo = u'Cds-CdsCbCb', shortDesc = u"""""", longDesc = u""" @@ -9823,21 +9850,21 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + index = 1923, + label = "Cds-CNH", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 C u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Sd u0 {6,D} -9 C u0 {7,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 N u0 {1,S} +4 H u0 {1,S} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), shortDesc = u"""""", longDesc = u""" @@ -9846,21 +9873,23 @@ ) entry( - index = 289, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + index = 1860, + label = "Cd-CdHN3s", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 C u0 {2,D} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 C u0 {6,D} -9 C u0 {7,D} +1 * Cd u0 {2,D} {5,S} {6,S} +2 Cd u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} +5 H u0 {1,S} +6 N3s u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.7,6,7,7.7,8.8,9.5,10.6],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (2.2,'kcal/mol','+|-',1.4), + S298 = (7.1,'cal/(mol*K)','+|-',1.3), + ), shortDesc = u"""""", longDesc = u""" @@ -9869,18 +9898,25 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)C=S", + index = 1838, + label = "Cd-CdH(N5dOdOs)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Cd u0 {1,S} {6,D} -5 Sd u0 {2,D} -6 Sd u0 {4,D} +1 * Cd u0 {2,D} {5,S} {8,S} +2 Cd u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} +5 N5d u0 {1,S} {6,D} {7,S} +6 Od u0 {5,D} +7 Os u0 {5,S} +8 H u0 {1,S} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.7,15.4,17.6,19.3,21.7,23.1,25],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (2,'kcal/mol','+|-',1.3), + S298 = (44.3,'cal/(mol*K)','+|-',1.2), + ), shortDesc = u"""""", longDesc = u""" @@ -9889,19 +9925,21 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)C=S", + index = 1924, + label = "Cds-CCN", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Sd u0 {2,D} -6 Cd u0 {3,D} -7 Sd u0 {4,D} +1 * Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 C u0 {1,S} +4 N u0 {1,S} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), shortDesc = u"""""", longDesc = u""" @@ -9910,19 +9948,23 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)C=S", + index = 1859, + label = "Cd-CdCsN3s", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} -7 Sd u0 {4,D} +1 * Cd u0 {2,D} {5,S} {6,S} +2 Cd u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} +5 Cs u0 {1,S} +6 N3s u0 {1,S} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.8,5,5.9,6.4,6.9,7.1,7.2],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (3.5,'kcal/mol','+|-',1.4), + S298 = (-14.1,'cal/(mol*K)','+|-',1.3), + ), shortDesc = u"""""", longDesc = u""" @@ -9931,20 +9973,25 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)C=S", + index = 1861, + label = "Cd-CdCs(N5dOdOs)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Sd u0 {6,D} -8 Sd u0 {4,D} +1 * Cd u0 {2,D} {5,S} {8,S} +2 Cd u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} +5 N5d u0 {1,S} {6,D} {7,S} +6 Od u0 {5,D} +7 Os u0 {5,S} +8 Cs u0 {1,S} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.1,14.3,16.1,17.5,19.3,20.3,21.4],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (2.3,'kcal/mol','+|-',1.3), + S298 = (24,'cal/(mol*K)','+|-',1.2), + ), shortDesc = u"""""", longDesc = u""" @@ -9954,17 +10001,13 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)C=S", + label = "C=S-SsSs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} -8 Sd u0 {4,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Ss u0 {1,S} +4 Ss u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -9976,15 +10019,13 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)C=S(Cds-Cd)", + label = "C=S-CH", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} -5 C u0 {2,D} -6 Sd u0 {3,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 C u0 {1,S} +4 H u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -9995,20 +10036,22 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Cd)C=S(Cds-Cds)", + index = 1184, + label = "C=S-CsH", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {6,D} -5 C u0 {2,D} -6 Cd u0 {4,D} -7 Sd u0 {3,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Cs u0 {1,S} +4 H u0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.11,9.03,9.88,10.61,11.74,12.55,13.82],'cal/(mol*K)'), + H298 = (27.32,'kcal/mol'), + S298 = (37.56,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" @@ -10016,20 +10059,22 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Cd)C=S(Cds-Cdd)", + index = 1185, + label = "C=S-CdsH", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {6,D} -5 C u0 {2,D} -6 Cdd u0 {4,D} -7 Sd u0 {3,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Cd u0 {1,S} +4 H u0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.59,9.38,10.81,11.85,13.18,13.95,14.81],'cal/(mol*K)'), + H298 = (24.05,'kcal/mol'), + S298 = (34.35,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" @@ -10038,17 +10083,14 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)C=S(Cds-Cdd-Sd)", + label = "C=S-(Cds-Cd)H", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} -5 C u0 {2,D} -6 Cdd u0 {4,D} {7,D} -7 Sd u0 {6,D} -8 Sd u0 {3,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 H u0 {1,S} +5 [Cd,Cdd,CO] u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -10060,17 +10102,14 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)C=S(Cds-Cdd-Cd)", + label = "C=S-(Cds-Cdd)H", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} -5 C u0 {2,D} -6 Cdd u0 {4,D} {7,D} -7 C u0 {6,D} -8 Sd u0 {3,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 H u0 {1,S} +5 Cdd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -10082,16 +10121,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SC=S", + label = "C=S-(Cds-Cdd-Cd)H", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Sd u0 {2,D} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +1 * CS u0 {2,S} {4,D} {5,S} +2 Cd u0 {1,S} {3,D} +3 Cdd u0 {2,D} {6,D} +4 Sd u0 {1,D} +5 H u0 {1,S} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -10103,16 +10141,15 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)C=SC=S", + label = "C=S-(Cds-Cdd-Sd)H", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 C u0 {2,D} +1 * CS u0 {2,S} {4,D} {5,S} +2 Cd u0 {1,S} {3,D} +3 Cdd u0 {2,D} {6,D} +4 Sd u0 {1,D} +5 H u0 {1,S} 6 Sd u0 {3,D} -7 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -10123,16 +10160,17 @@ ) entry( - index = 290, - label = "Cds-CddCtCs", + index = -1, + label = "C=S-(Cds-Cds)H", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 H u0 {1,S} +5 Cd u0 {2,D} """, - thermo = u'Cds-(Cdd-Cd)CtCs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10141,18 +10179,23 @@ ) entry( - index = 291, - label = "Cds-(Cdd-Od)CtCs", + index = 1188, + label = "C=S-C=SH", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Od u0 {2,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 H u0 {1,S} +5 Sd u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.79,9.18,10.41,11.42,12.82,13.63,14.54],'cal/(mol*K)'), + H298 = (26.96,'kcal/mol'), + S298 = (35.65,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" @@ -10160,18 +10203,22 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)CtCs", + index = 1186, + label = "C=S-CtH", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Sd u0 {2,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Ct u0 {1,S} +4 H u0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.46,8.91,10.01,10.83,11.98,12.74,13.87],'cal/(mol*K)'), + H298 = (30.83,'kcal/mol'), + S298 = (37.16,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" @@ -10179,18 +10226,22 @@ ) entry( - index = 292, - label = "Cds-(Cdd-Cd)CtCs", + index = 1187, + label = "C=S-CbH", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Cb u0 {1,S} +4 H u0 {1,S} """, - thermo = u'Cds-CdsCtCs', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.45,9.84,10.94,11.78,12.97,13.76,14.77],'cal/(mol*K)'), + H298 = (24.71,'kcal/mol'), + S298 = (34.15,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" @@ -10198,16 +10249,16 @@ ) entry( - index = 293, - label = "Cds-CddCtCds", + index = -1, + label = "C=S-CC", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Ct u0 {1,S} -4 [Cd,CO] u0 {1,S} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 C u0 {1,S} +4 C u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Ct', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10216,17 +10267,16 @@ ) entry( - index = 294, - label = "Cds-(Cdd-Od)(Cds-Od)Ct", + index = -1, + label = "C=S-CbCds", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 Ct u0 {1,S} -5 Od u0 {2,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Cb u0 {1,S} +4 Cd u0 {1,S} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Od)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10235,17 +10285,17 @@ ) entry( - index = 295, - label = "Cds-(Cdd-Od)(Cds-Cd)Ct", + index = -1, + label = "C=S-CbC=S", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Ct u0 {1,S} -5 Od u0 {2,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Cb u0 {1,S} +5 Sd u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Ct', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10254,18 +10304,17 @@ ) entry( - index = 296, - label = "Cds-(Cdd-Od)(Cds-Cds)Ct", + index = -1, + label = "C=S-Cb(Cds-Cd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} -5 Od u0 {2,D} -6 Cd u0 {3,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Cb u0 {1,S} +5 [Cd,Cdd,CO] u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10274,18 +10323,17 @@ ) entry( - index = 297, - label = "Cds-(Cdd-Od)(Cds-Cdd)Ct", + index = -1, + label = "C=S-Cb(Cds-Cds)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} -5 Od u0 {2,D} -6 Cdd u0 {3,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Cb u0 {1,S} +5 Cd u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10294,19 +10342,17 @@ ) entry( - index = 298, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)Ct", + index = -1, + label = "C=S-Cb(Cds-Cdd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} -5 Od u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Od u0 {6,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Cb u0 {1,S} +5 Cdd u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10315,19 +10361,18 @@ ) entry( - index = 299, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct", + index = -1, + label = "C=S-Cb(Cds-Cdd-Sd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} -5 Od u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} +1 * CS u0 {2,S} {4,D} {5,S} +2 Cd u0 {1,S} {3,D} +3 Cdd u0 {2,D} {6,D} +4 Sd u0 {1,D} +5 Cb u0 {1,S} +6 Sd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Ct', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10337,14 +10382,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)Ct", + label = "C=S-Cb(Cds-Cdd-Cd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Ct u0 {1,S} -5 Sd u0 {2,D} +1 * CS u0 {2,S} {4,D} {5,S} +2 Cd u0 {1,S} {3,D} +3 Cdd u0 {2,D} {6,D} +4 Sd u0 {1,D} +5 Cb u0 {1,S} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -10356,15 +10402,13 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)Ct", + label = "C=S-CtCt", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} -5 Sd u0 {2,D} -6 Cd u0 {3,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Ct u0 {1,S} +4 Ct u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -10376,15 +10420,13 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)Ct", + label = "C=S-CbCb", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -10396,16 +10438,13 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ct", + label = "C=S-CdsCds", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Sd u0 {6,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Cd u0 {1,S} +4 Cd u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -10417,16 +10456,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ct", + label = "C=S-(Cds-Cd)C=S", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Cd u0 {1,S} +5 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -10437,17 +10474,18 @@ ) entry( - index = 300, - label = "Cds-(Cdd-Cd)(Cds-Cd)Ct", + index = -1, + label = "C=S-(Cds-Cds)C=S", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Ct u0 {1,S} -5 C u0 {2,D} +1 * CS u0 {2,S} {3,S} {4,D} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 Sd u0 {1,D} +5 Cd u0 {2,D} +6 Sd u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Ct', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10456,18 +10494,18 @@ ) entry( - index = 301, - label = "Cds-(Cdd-Cd)(Cds-Cds)Ct", + index = -1, + label = "C=S-(Cds-Cdd)C=S", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} +1 * CS u0 {2,S} {3,S} {4,D} +2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} -5 C u0 {2,D} -6 Cd u0 {3,D} +4 Sd u0 {1,D} +5 Cdd u0 {2,D} +6 Sd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)Ct', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10476,18 +10514,19 @@ ) entry( - index = 302, - label = "Cds-(Cdd-Cd)(Cds-Cdd)Ct", + index = -1, + label = "C=S-(Cds-Cdd-Cd)C=S", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} +1 * CS u0 {2,S} {3,S} {5,D} +2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} +4 Cdd u0 {2,D} {7,D} +5 Sd u0 {1,D} +6 Sd u0 {3,D} +7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10496,19 +10535,19 @@ ) entry( - index = 303, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)Ct", + index = -1, + label = "C=S-(Cds-Cdd-Sd)C=S", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} +1 * CS u0 {2,S} {3,S} {5,D} +2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Od u0 {6,D} +4 Cdd u0 {2,D} {7,D} +5 Sd u0 {1,D} +6 Sd u0 {3,D} +7 Sd u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Od)Ct', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10518,16 +10557,15 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ct", + label = "C=S-C=SC=S", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Sd u0 {6,D} +1 * CS u0 {2,S} {3,S} {4,D} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 Sd u0 {1,D} +5 Sd u0 {2,D} +6 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -10538,19 +10576,18 @@ ) entry( - index = 304, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct", + index = -1, + label = "C=S-(Cds-Cd)(Cds-Cd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} +1 * CS u0 {2,S} {3,S} {4,D} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 Sd u0 {1,D} +5 [Cd,Cdd,CO] u0 {2,D} +6 [Cd,Cdd,CO] u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Ct', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10560,15 +10597,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SCt", + label = "C=S-(Cds-Cdd)(Cds-Cds)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} +1 * CS u0 {2,S} {3,S} {4,D} +2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +4 Sd u0 {1,D} +5 Cdd u0 {2,D} +6 Cd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -10579,16 +10616,19 @@ ) entry( - index = 305, - label = "Cds-CddCtCt", + index = -1, + label = "C=S-(Cds-Cdd-Cd)(Cds-Cds)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Ct u0 {1,S} -4 Ct u0 {1,S} +1 * CS u0 {2,S} {3,S} {5,D} +2 Cd u0 {1,S} {4,D} +3 Cd u0 {1,S} {6,D} +4 Cdd u0 {2,D} {7,D} +5 Sd u0 {1,D} +6 Cd u0 {3,D} +7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Cd)CtCt', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10597,17 +10637,19 @@ ) entry( - index = 306, - label = "Cds-(Cdd-Od)CtCt", + index = -1, + label = "C=S-(Cds-Cdd-Sd)(Cds-Cds)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Od u0 {2,D} +1 * CS u0 {2,S} {3,S} {5,D} +2 Cd u0 {1,S} {4,D} +3 Cd u0 {1,S} {6,D} +4 Cdd u0 {2,D} {7,D} +5 Sd u0 {1,D} +6 Cd u0 {3,D} +7 Sd u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10617,14 +10659,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CtCt", + label = "C=S-(Cds-Cds)(Cds-Cds)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Sd u0 {2,D} +1 * CS u0 {2,S} {3,S} {4,D} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 Sd u0 {1,D} +5 Cd u0 {2,D} +6 Cd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -10635,17 +10678,18 @@ ) entry( - index = 307, - label = "Cds-(Cdd-Cd)CtCt", + index = -1, + label = "C=S-(Cds-Cdd)(Cds-Cdd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 C u0 {2,D} +1 * CS u0 {2,S} {3,S} {4,D} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 Sd u0 {1,D} +5 Cdd u0 {2,D} +6 Cdd u0 {3,D} """, - thermo = u'Cds-CdsCtCt', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10654,16 +10698,20 @@ ) entry( - index = 308, - label = "Cds-CddCbCs", + index = -1, + label = "C=S-(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 * CS u0 {2,S} {3,S} {6,D} +2 Cd u0 {1,S} {4,D} +3 Cd u0 {1,S} {5,D} +4 Cdd u0 {2,D} {7,D} +5 Cdd u0 {3,D} {8,D} +6 Sd u0 {1,D} +7 C u0 {4,D} +8 C u0 {5,D} """, - thermo = u'Cds-(Cdd-Cd)CbCs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10672,17 +10720,20 @@ ) entry( - index = 309, - label = "Cds-(Cdd-Od)CbCs", + index = -1, + label = "C=S-(Cds-Cdd-Sd)(Cds-Cdd-Sd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Od u0 {2,D} +1 * CS u0 {2,S} {3,S} {6,D} +2 Cd u0 {1,S} {4,D} +3 Cd u0 {1,S} {5,D} +4 Cdd u0 {2,D} {7,D} +5 Cdd u0 {3,D} {8,D} +6 Sd u0 {1,D} +7 Sd u0 {4,D} +8 Sd u0 {5,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10692,14 +10743,17 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CbCs", + label = "C=S-(Cds-Cdd-Cd)(Cds-Cdd-Sd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Sd u0 {2,D} +1 * CS u0 {2,S} {3,S} {6,D} +2 Cd u0 {1,S} {4,D} +3 Cd u0 {1,S} {5,D} +4 Cdd u0 {2,D} {7,D} +5 Cdd u0 {3,D} {8,D} +6 Sd u0 {1,D} +7 C u0 {4,D} +8 Sd u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -10710,17 +10764,16 @@ ) entry( - index = 310, - label = "Cds-(Cdd-Cd)CbCs", + index = -1, + label = "C=S-CtCds", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Ct u0 {1,S} +4 Cd u0 {1,S} """, - thermo = u'Cds-CdsCbCs', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10729,16 +10782,17 @@ ) entry( - index = 311, - label = "Cds-CddCbCds", + index = -1, + label = "C=S-Ct(Cds-Cd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Cb u0 {1,S} -4 [Cd,CO] u0 {1,S} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Ct u0 {1,S} +5 [Cd,Cdd,CO] u0 {2,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10747,17 +10801,17 @@ ) entry( - index = 312, - label = "Cds-(Cdd-Od)(Cds-Od)Cb", + index = -1, + label = "C=S-Ct(Cds-Cds)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 Cb u0 {1,S} -5 Od u0 {2,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Ct u0 {1,S} +5 Cd u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Od)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10766,17 +10820,17 @@ ) entry( - index = 313, - label = "Cds-(Cdd-Od)(Cds-Cd)Cb", + index = -1, + label = "C=S-Ct(Cds-Cdd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Cb u0 {1,S} -5 Od u0 {2,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Ct u0 {1,S} +5 Cdd u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10785,18 +10839,18 @@ ) entry( - index = 314, - label = "Cds-(Cdd-Od)(Cds-Cds)Cb", + index = -1, + label = "C=S-Ct(Cds-Cdd-Cd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 Od u0 {2,D} -6 Cd u0 {3,D} +1 * CS u0 {2,S} {4,D} {5,S} +2 Cd u0 {1,S} {3,D} +3 Cdd u0 {2,D} {6,D} +4 Sd u0 {1,D} +5 Ct u0 {1,S} +6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10805,18 +10859,18 @@ ) entry( - index = 315, - label = "Cds-(Cdd-Od)(Cds-Cdd)Cb", + index = -1, + label = "C=S-Ct(Cds-Cdd-Sd)", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 Od u0 {2,D} -6 Cdd u0 {3,D} +1 * CS u0 {2,S} {4,D} {5,S} +2 Cd u0 {1,S} {3,D} +3 Cdd u0 {2,D} {6,D} +4 Sd u0 {1,D} +5 Ct u0 {1,S} +6 Sd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10825,19 +10879,17 @@ ) entry( - index = 316, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)Cb", + index = -1, + label = "C=S-CtC=S", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 Od u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Od u0 {6,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Ct u0 {1,S} +5 Sd u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10846,19 +10898,16 @@ ) entry( - index = 317, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb", + index = -1, + label = "C=S-CbCt", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 Od u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Cb u0 {1,S} +4 Ct u0 {1,S} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10867,18 +10916,22 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)Cb", + index = 1190, + label = "C=S-CsCs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Cb u0 {1,S} -5 Sd u0 {2,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.7,7.44,8.14,8.72,9.52,9.98,10.51],'cal/(mol*K)'), + H298 = (27.2,'kcal/mol'), + S298 = (18,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" @@ -10886,19 +10939,22 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)Cb", + index = 1191, + label = "C=S-CdsCs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 Sd u0 {2,D} -6 Cd u0 {3,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Cd u0 {1,S} +4 Cs u0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.79,9.21,10.13,10.71,11.25,11.42,11.35],'cal/(mol*K)'), + H298 = (26.19,'kcal/mol'), + S298 = (13.44,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" @@ -10907,15 +10963,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)Cb", + label = "C=S-(Cds-Cd)Cs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Cs u0 {1,S} +5 [Cd,Cdd,CO] u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -10927,16 +10982,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cb", + label = "C=S-(Cds-Cds)Cs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Sd u0 {6,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Cs u0 {1,S} +5 Cd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -10948,16 +11001,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cb", + label = "C=S-(Cds-Cdd)Cs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 Sd u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Cs u0 {1,S} +5 Cdd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -10968,17 +11019,18 @@ ) entry( - index = 318, - label = "Cds-(Cdd-Cd)(Cds-Cd)Cb", + index = -1, + label = "C=S-(Cds-Cdd-Sd)Cs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} -4 Cb u0 {1,S} -5 C u0 {2,D} +1 * CS u0 {2,S} {4,D} {5,S} +2 Cd u0 {1,S} {3,D} +3 Cdd u0 {2,D} {6,D} +4 Sd u0 {1,D} +5 Cs u0 {1,S} +6 Sd u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -10987,18 +11039,18 @@ ) entry( - index = 319, - label = "Cds-(Cdd-Cd)(Cds-Cds)Cb", + index = -1, + label = "C=S-(Cds-Cdd-Cd)Cs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 C u0 {2,D} -6 Cd u0 {3,D} +1 * CS u0 {2,S} {4,D} {5,S} +2 Cd u0 {1,S} {3,D} +3 Cdd u0 {2,D} {6,D} +4 Sd u0 {1,D} +5 Cs u0 {1,S} +6 C u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -11007,19 +11059,23 @@ ) entry( - index = 320, - label = "Cds-(Cdd-Cd)(Cds-Cdd)Cb", + index = 1194, + label = "C=S-C=SCs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Cs u0 {1,S} +5 Sd u0 {2,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.93,7.93,8.76,9.37,10.11,10.45,10.71],'cal/(mol*K)'), + H298 = (27.48,'kcal/mol'), + S298 = (16.58,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" @@ -11027,20 +11083,22 @@ ) entry( - index = 321, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)Cb", + index = 1192, + label = "C=S-CtCs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Od u0 {6,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cdd-Od)Cb', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.87,7.88,8.6,9.13,9.8,10.17,10.59],'cal/(mol*K)'), + H298 = (30.12,'kcal/mol'), + S298 = (17.46,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" @@ -11048,20 +11106,22 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cb", + index = 1193, + label = "C=S-CbCs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 Sd u0 {6,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.02,9.02,9.75,10.23,10.75,10.96,11.04],'cal/(mol*K)'), + H298 = (26.6,'kcal/mol'), + S298 = (14.55,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" @@ -11069,20 +11129,22 @@ ) entry( - index = 322, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb", + index = 1183, + label = "C=S-HH", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 C u0 {2,D} -6 Cdd u0 {3,D} {7,D} -7 C u0 {6,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.08,10.34,11.51,12.5,14.07,15.25,17.14],'cal/(mol*K)'), + H298 = (27.71,'kcal/mol'), + S298 = (56.51,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" @@ -11090,19 +11152,22 @@ ) entry( - index = -1, - label = "Cds-(Cdd-Sd)C=SCb", + index = 1189, + label = "C=S-SsH", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Ss u0 {1,S} +4 H u0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.38,9.78,10.83,11.66,12.86,13.71,14.87],'cal/(mol*K)'), + H298 = (21.55,'kcal/mol'), + S298 = (34.41,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" @@ -11110,16 +11175,16 @@ ) entry( - index = 323, - label = "Cds-CddCbCt", + index = 1205, + label = "C=S-CSs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Cb u0 {1,S} -4 Ct u0 {1,S} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 C u0 {1,S} +4 Ss u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)CbCt', + thermo = u'C=S-CsSs', shortDesc = u"""""", longDesc = u""" @@ -11128,17 +11193,16 @@ ) entry( - index = 324, - label = "Cds-(Cdd-Od)CbCt", + index = -1, + label = "C=S-CbSs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Ct u0 {1,S} -5 Od u0 {2,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Cb u0 {1,S} +4 Ss u0 {1,S} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Ct', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -11148,14 +11212,13 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CbCt", + label = "C=S-CdsSs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Ct u0 {1,S} -5 Sd u0 {2,D} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Cd u0 {1,S} +4 Ss u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -11166,17 +11229,17 @@ ) entry( - index = 325, - label = "Cds-(Cdd-Cd)CbCt", + index = -1, + label = "C=S-C=SSs", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Ct u0 {1,S} -5 C u0 {2,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Ss u0 {1,S} +5 Sd u0 {2,D} """, - thermo = u'Cds-CdsCbCt', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -11185,16 +11248,17 @@ ) entry( - index = 326, - label = "Cds-CddCbCb", + index = -1, + label = "C=S-(Cds-Cd)Ss", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 Cb u0 {1,S} -4 Cb u0 {1,S} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Ss u0 {1,S} +5 [Cd,Cdd,CO] u0 {2,D} """, - thermo = u'Cds-(Cdd-Cd)CbCb', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -11203,17 +11267,17 @@ ) entry( - index = 327, - label = "Cds-(Cdd-Od)CbCb", + index = -1, + label = "C=S-(Cds-Cds)Ss", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Cb u0 {1,S} -5 Od u0 {2,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Ss u0 {1,S} +5 Cd u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -11223,14 +11287,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CbCb", + label = "C=S-(Cds-Cdd)Ss", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Cb u0 {1,S} -5 Sd u0 {2,D} +1 * CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 Sd u0 {1,D} +4 Ss u0 {1,S} +5 Cdd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -11241,17 +11305,18 @@ ) entry( - index = 328, - label = "Cds-(Cdd-Cd)CbCb", + index = -1, + label = "C=S-(Cds-Cdd-Cd)Ss", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Cb u0 {1,S} -5 C u0 {2,D} +1 * CS u0 {2,S} {4,D} {5,S} +2 Cd u0 {1,S} {3,D} +3 Cdd u0 {2,D} {6,D} +4 Sd u0 {1,D} +5 Ss u0 {1,S} +6 C u0 {3,D} """, - thermo = u'Cds-CdsCbCb', + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -11260,21 +11325,18 @@ ) entry( - index = 1923, - label = "Cds-CNH", + index = -1, + label = "C=S-(Cds-Cdd-Sd)Ss", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 C u0 {1,D} -3 N u0 {1,S} -4 H u0 {1,S} +1 * CS u0 {2,S} {4,D} {5,S} +2 Cd u0 {1,S} {3,D} +3 Cdd u0 {2,D} {6,D} +4 Sd u0 {1,D} +5 Ss u0 {1,S} +6 Sd u0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -11283,23 +11345,16 @@ ) entry( - index = 1860, - label = "Cd-CdHN3s", + index = -1, + label = "C=S-CtSs", group = """ -1 * Cd u0 {2,D} {5,S} {6,S} -2 Cd u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} -5 H u0 {1,S} -6 N3s u0 {1,S} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Ct u0 {1,S} +4 Ss u0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.7,6,7,7.7,8.8,9.5,10.6],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (2.2,'kcal/mol','+|-',1.4), - S298 = (7.1,'cal/(mol*K)','+|-',1.3), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" @@ -11308,26 +11363,22 @@ ) entry( - index = 1838, - label = "Cd-CdH(N5dOdOs)", + index = 1206, + label = "C=S-CsSs", group = """ -1 * Cd u0 {2,D} {5,S} {8,S} -2 Cd u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} -5 N5d u0 {1,S} {6,D} {7,S} -6 Od u0 {5,D} -7 Os u0 {5,S} -8 H u0 {1,S} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Cs u0 {1,S} +4 Ss u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.7,15.4,17.6,19.3,21.7,23.1,25],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (2,'kcal/mol','+|-',1.3), - S298 = (44.3,'cal/(mol*K)','+|-',1.2), + Cpdata = ([7.4,8.38,9.16,9.8,10.72,11.25,11.66],'cal/(mol*K)'), + H298 = (21.35,'kcal/mol'), + S298 = (14.52,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" @@ -11335,22 +11386,22 @@ ) entry( - index = 1924, - label = "Cds-CCN", + index = 1457, + label = "CS-OsH", group = """ -1 * Cd u0 {2,D} {3,S} {4,S} -2 C u0 {1,D} -3 C u0 {1,S} -4 N u0 {1,S} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Os u0 {1,S} +4 H u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([4.48,5.3,6.09,6.82,8.05,8.99,10.37],'cal/(mol*K)'), + H298 = (2.85,'kcal/mol'), + S298 = (30.14,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CAC 1d-HR calc""", longDesc = u""" @@ -11358,24 +11409,22 @@ ) entry( - index = 1859, - label = "Cd-CdCsN3s", + index = 1458, + label = "CS-CsOs", group = """ -1 * Cd u0 {2,D} {5,S} {6,S} -2 Cd u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} -5 Cs u0 {1,S} -6 N3s u0 {1,S} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Os u0 {1,S} +4 Cs u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.8,5,5.9,6.4,6.9,7.1,7.2],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (3.5,'kcal/mol','+|-',1.4), - S298 = (-14.1,'cal/(mol*K)','+|-',1.3), + Cpdata = ([3.9,4.17,4.6,5.1,6.08,6.76,7.44],'cal/(mol*K)'), + H298 = (-1.32,'kcal/mol'), + S298 = (8.62,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CAC 1d-HR calc""", longDesc = u""" @@ -11383,26 +11432,22 @@ ) entry( - index = 1861, - label = "Cd-CdCs(N5dOdOs)", + index = 1459, + label = "CS-OsOs", group = """ -1 * Cd u0 {2,D} {5,S} {8,S} -2 Cd u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} -5 N5d u0 {1,S} {6,D} {7,S} -6 Od u0 {5,D} -7 Os u0 {5,S} -8 Cs u0 {1,S} +1 * CS u0 {2,D} {3,S} {4,S} +2 Sd u0 {1,D} +3 Os u0 {1,S} +4 Os u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.1,14.3,16.1,17.5,19.3,20.3,21.4],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (2.3,'kcal/mol','+|-',1.3), - S298 = (24,'cal/(mol*K)','+|-',1.2), + Cpdata = ([3.08,3.59,3.9,4.03,3.99,3.75,3.23],'cal/(mol*K)'), + H298 = (-22.72,'kcal/mol'), + S298 = (2.67,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CAC CBS-QB3 1Dhr calc""", longDesc = u""" @@ -12303,10 +12348,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)HHH', shortDesc = u"""""", @@ -12836,10 +12882,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CsHH', shortDesc = u"""""", @@ -13063,9 +13110,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} +6 C u0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)HH', shortDesc = u"""""", @@ -13168,10 +13216,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)HH', shortDesc = u"""""", @@ -13442,10 +13492,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} 5 H u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -13660,10 +13711,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CtHH', shortDesc = u"""""", @@ -13898,10 +13950,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbHH', shortDesc = u"""""", @@ -14179,10 +14232,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CsCsH', shortDesc = u"""""", @@ -14479,9 +14533,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 H u0 {1,S} +6 C u0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)CsH', shortDesc = u"""""", @@ -14579,10 +14634,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsH', shortDesc = u"""""", @@ -14853,10 +14910,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 H u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -15017,10 +15075,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CtCsH', shortDesc = u"""""", @@ -15202,10 +15261,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbCsH', shortDesc = u"""""", @@ -15420,8 +15480,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} 3 CO u0 {1,S} -4 Cd u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} +6 C u0 {4,D} """, thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H', shortDesc = u"""""", @@ -15520,9 +15581,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} 5 H u0 {1,S} +6 C u0 {3,D} +7 C u0 {4,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", @@ -15714,10 +15777,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 H u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} +8 C u0 {4,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", @@ -16191,10 +16257,12 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 H u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} +8 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -16396,10 +16464,11 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} +4 Cd u0 {1,S} {8,D} 5 H u0 {1,S} 6 Sd u0 {2,D} 7 Sd u0 {3,D} +8 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -16566,9 +16635,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 H u0 {1,S} +6 C u0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)CtH', shortDesc = u"""""", @@ -16666,10 +16736,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = u"""""", @@ -16935,10 +17007,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 H u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -17100,9 +17173,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 H u0 {1,S} +6 C u0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)CbH', shortDesc = u"""""", @@ -17200,10 +17274,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbH', shortDesc = u"""""", @@ -17469,10 +17545,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 H u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -17635,8 +17712,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 Cd u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} +6 C u0 {4,D} """, thermo = u'Cs-CtCt(Cds-Cds)H', shortDesc = u"""""", @@ -17820,8 +17898,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 Cd u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} +6 C u0 {4,D} """, thermo = u'Cs-CbCt(Cds-Cds)H', shortDesc = u"""""", @@ -18000,8 +18079,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 Cd u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} +6 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -18312,10 +18392,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CsCsCs', shortDesc = u"""""", @@ -18607,9 +18688,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} +6 C u0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)CsCs', shortDesc = u"""""", @@ -18707,10 +18789,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} 5 Cs u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsCs', shortDesc = u"""""", @@ -18981,10 +19065,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -19145,10 +19230,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CtCsCs', shortDesc = u"""""", @@ -19330,10 +19416,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbCsCs', shortDesc = u"""""", @@ -19615,8 +19702,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} 3 CO u0 {1,S} -4 Cd u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 Cs u0 {1,S} +6 C u0 {4,D} """, thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs', shortDesc = u"""""", @@ -19715,9 +19803,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} 5 Cs u0 {1,S} +6 C u0 {3,D} +7 C u0 {4,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", @@ -19909,10 +19999,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 Cs u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} +8 C u0 {4,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", @@ -20386,10 +20479,12 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 Cs u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} +8 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -20591,10 +20686,11 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} +4 Cd u0 {1,S} {8,D} 5 Cs u0 {1,S} 6 Sd u0 {2,D} 7 Sd u0 {3,D} +8 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -20761,9 +20857,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} +6 C u0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCs', shortDesc = u"""""", @@ -20861,10 +20958,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCs', shortDesc = u"""""", @@ -21125,10 +21224,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -21290,9 +21390,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} +6 C u0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCs', shortDesc = u"""""", @@ -21390,10 +21491,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCs', shortDesc = u"""""", @@ -21654,10 +21757,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -21818,10 +21922,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CtCtCs', shortDesc = u"""""", @@ -22003,10 +22108,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbCtCs', shortDesc = u"""""", @@ -22193,10 +22299,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Cs u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbCbCs', shortDesc = u"""""", @@ -22477,7 +22584,8 @@ 2 CO u0 {1,S} 3 CO u0 {1,S} 4 CO u0 {1,S} -5 Cd u0 {1,S} +5 Cd u0 {1,S} {6,D} +6 C u0 {5,D} """, thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)', shortDesc = u"""""", @@ -22577,8 +22685,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} 3 CO u0 {1,S} -4 Cd u0 {1,S} -5 Cd u0 {1,S} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {1,S} {7,D} +6 C u0 {4,D} +7 C u0 {5,D} """, thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", @@ -22771,9 +22881,12 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} -5 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Cd u0 {1,S} {8,D} +6 C u0 {3,D} +7 C u0 {4,D} +8 C u0 {5,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", @@ -23095,10 +23208,14 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} -5 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {1,S} {9,D} +6 C u0 {2,D} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", @@ -23852,10 +23969,13 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} -4 Cd u0 {1,S} -5 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {1,S} {9,D} 6 Sd u0 {2,D} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -24192,10 +24312,12 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} -5 Cd u0 {1,S} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {1,S} {9,D} 6 Sd u0 {2,D} 7 Sd u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -24406,10 +24528,11 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} +5 Cd u0 {1,S} {9,D} 6 Sd u0 {2,D} 7 Sd u0 {3,D} 8 Sd u0 {4,D} +9 C u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -24582,8 +24705,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} 3 CO u0 {1,S} -4 Cd u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 Ct u0 {1,S} +6 C u0 {4,D} """, thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct', shortDesc = u"""""", @@ -24682,9 +24806,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} 5 Ct u0 {1,S} +6 C u0 {3,D} +7 C u0 {4,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", @@ -24876,10 +25002,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 Ct u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} +8 C u0 {4,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", @@ -25348,10 +25477,12 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 Ct u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} +8 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -25553,10 +25684,11 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} +4 Cd u0 {1,S} {8,D} 5 Ct u0 {1,S} 6 Sd u0 {2,D} 7 Sd u0 {3,D} +8 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -25724,8 +25856,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} 3 CO u0 {1,S} -4 Cd u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 Cb u0 {1,S} +6 C u0 {4,D} """, thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb', shortDesc = u"""""", @@ -25824,9 +25957,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} 5 Cb u0 {1,S} +6 C u0 {3,D} +7 C u0 {4,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb', shortDesc = u"""""", @@ -26018,10 +26153,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 Cb u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} +8 C u0 {4,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = u"""""", @@ -26490,10 +26628,12 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 Cb u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} +8 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -26695,10 +26835,11 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} +4 Cd u0 {1,S} {8,D} 5 Cb u0 {1,S} 6 Sd u0 {2,D} 7 Sd u0 {3,D} +8 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -26865,9 +27006,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} +6 C u0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCt', shortDesc = u"""""", @@ -26965,10 +27107,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = u"""""", @@ -27234,10 +27378,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -27399,9 +27544,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} +6 C u0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCt', shortDesc = u"""""", @@ -27499,10 +27645,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCt', shortDesc = u"""""", @@ -27768,10 +27916,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -27933,9 +28082,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} +6 C u0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCb', shortDesc = u"""""", @@ -28033,10 +28183,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCb', shortDesc = u"""""", @@ -28302,10 +28454,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -28466,10 +28619,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28646,10 +28800,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbCtCt', shortDesc = u"""""", @@ -28826,10 +28981,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Ct u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbCbCt', shortDesc = u"""""", @@ -29006,10 +29162,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Cb u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbCbCb', shortDesc = u"""""", @@ -29329,10 +29486,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Os u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CsCsOs', shortDesc = u"""""", @@ -29522,9 +29680,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 Os u0 {1,S} +6 C u0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)CsOs', shortDesc = u"""""", @@ -29622,10 +29781,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 Os u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = u"""""", @@ -29860,10 +30021,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Os u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CtCsOs', shortDesc = u"""""", @@ -29999,10 +30161,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 Os u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbCsOs', shortDesc = u"""""", @@ -30197,8 +30360,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} 3 CO u0 {1,S} -4 Cd u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 Os u0 {1,S} +6 C u0 {4,D} """, thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os', shortDesc = u"""""", @@ -30297,9 +30461,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} 5 Os u0 {1,S} +6 C u0 {3,D} +7 C u0 {4,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", @@ -30491,10 +30657,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 Os u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} +8 C u0 {4,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", @@ -30855,9 +31024,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Os u0 {1,S} +6 C u0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)CtOs', shortDesc = u"""""", @@ -30955,10 +31125,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Os u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = u"""""", @@ -31189,9 +31361,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Os u0 {1,S} +6 C u0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)CbOs', shortDesc = u"""""", @@ -31289,10 +31462,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Os u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbOs', shortDesc = u"""""", @@ -31522,10 +31697,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Os u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CtCtOs', shortDesc = u"""""", @@ -31661,10 +31837,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 Os u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbCtOs', shortDesc = u"""""", @@ -31800,10 +31977,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Os u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbCbOs', shortDesc = u"""""", @@ -32058,10 +32236,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Os u0 {1,S} 5 Os u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CsOsOs', shortDesc = u"""""", @@ -32198,9 +32377,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Os u0 {1,S} 5 Os u0 {1,S} +6 C u0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)OsOs', shortDesc = u"""""", @@ -32298,10 +32478,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} 4 Os u0 {1,S} 5 Os u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = u"""""", @@ -32550,10 +32732,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Os u0 {1,S} 5 Os u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CtOsOs', shortDesc = u"""""", @@ -32727,10 +32910,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Os u0 {1,S} 5 Os u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbOsOs', shortDesc = u"""""", @@ -32947,10 +33131,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Os u0 {1,S} 4 Os u0 {1,S} 5 Os u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)OsOsOs', shortDesc = u"""""", @@ -33191,10 +33376,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Os u0 {1,S} 4 Os u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)OsOsH', shortDesc = u"""""", @@ -33424,6 +33610,49 @@ """, ) +entry( + index = -1, + label = "Cs-CCOsSs", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} +3 C u0 {1,S} +4 Os u0 {1,S} +5 Ss u0 {1,S} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1453, + label = "Cs-CsCsOsSs", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Os u0 {1,S} +5 Ss u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.16,10.15,10.69,10.52,9.74,9.01,8.34],'cal/(mol*K)'), + H298 = (-11.26,'kcal/mol'), + S298 = (-39.73,'cal/(mol*K)'), + ), + shortDesc = u"""CAC CBS-QB3 1DHR calc""", + longDesc = +u""" + +""", +) + entry( index = 1467, label = "Cs-COsOsSs", @@ -33559,10 +33788,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Os u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CsOsH', shortDesc = u"""""", @@ -33709,9 +33939,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Os u0 {1,S} 5 H u0 {1,S} +6 C u0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)OsH', shortDesc = u"""""", @@ -33809,10 +34040,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} 4 Os u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = u"""""", @@ -34066,10 +34299,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Os u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CtOsH', shortDesc = u"""""", @@ -34248,10 +34482,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Os u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbOsH', shortDesc = u"""""", @@ -34473,10 +34708,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +2 Cd u0 {1,S} {6,D} 3 Os u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} +6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)OsHH', shortDesc = u"""""", @@ -34688,12 +34924,12 @@ label = "Cs-(Cds-Cd)CsCsSs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Ss u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -34867,13 +35103,13 @@ label = "Cs-(Cds-Cd)(Cds-Cd)CsSs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} -7 [Cd,Cdd,CO] u0 {3,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ss u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -35066,10 +35302,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 Ss u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -35210,31 +35447,12 @@ label = "Cs-(Cds-Cd)CtCsSs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = -1, - label = "Cs-CCOsSs", - group = -""" 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 C u0 {1,S} -3 C u0 {1,S} -4 Os u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} 5 Ss u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -35244,30 +35462,6 @@ """, ) -entry( - index = 1453, - label = "Cs-CsCsOsSs", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Os u0 {1,S} -5 Ss u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.16,10.15,10.69,10.52,9.74,9.01,8.34],'cal/(mol*K)'), - H298 = (-11.26,'kcal/mol'), - S298 = (-39.73,'cal/(mol*K)'), - ), - shortDesc = u"""CAC CBS-QB3 1DHR calc""", - longDesc = -u""" - -""", -) - entry( index = -1, label = "Cs-(Cds-Cds)CtCsSs", @@ -35394,12 +35588,12 @@ label = "Cs-(Cds-Cd)CbCsSs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Ss u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -35592,14 +35786,14 @@ label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ss", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Ss u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} -7 [Cd,Cdd,CO] u0 {3,D} -8 [Cd,Cdd,CO] u0 {4,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ss u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} +8 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -35922,10 +36116,12 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 Ss u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} +8 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -36127,10 +36323,11 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} +4 Cd u0 {1,S} {8,D} 5 Ss u0 {1,S} 6 Sd u0 {2,D} 7 Sd u0 {3,D} +8 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -36276,13 +36473,13 @@ label = "Cs-(Cds-Cd)(Cds-Cd)CtSs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Ss u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} -7 [Cd,Cdd,CO] u0 {3,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Ss u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -36475,10 +36672,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Ss u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -36619,13 +36817,13 @@ label = "Cs-(Cds-Cd)(Cds-Cd)CbSs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cb u0 {1,S} -5 Ss u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} -7 [Cd,Cdd,CO] u0 {3,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 Ss u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -36818,10 +37016,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Ss u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -36962,12 +37161,12 @@ label = "Cs-(Cds-Cd)CtCtSs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Ss u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Ss u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37103,12 +37302,12 @@ label = "Cs-(Cds-Cd)CbCtSs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cb u0 {1,S} -4 Ct u0 {1,S} -5 Ss u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cb u0 {1,S} +4 Ct u0 {1,S} +5 Ss u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37244,12 +37443,12 @@ label = "Cs-(Cds-Cd)CbCbSs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cb u0 {1,S} -4 Cb u0 {1,S} -5 Ss u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} +5 Ss u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37504,12 +37703,12 @@ label = "Cs-(Cds-Cd)CsSsSs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cs u0 {1,S} +4 Ss u0 {1,S} +5 Ss u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37645,13 +37844,13 @@ label = "Cs-(Cds-Cd)(Cds-Cd)SsSs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} -7 [Cd,Cdd,CO] u0 {3,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 Ss u0 {1,S} +5 Ss u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37844,10 +38043,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Ss u0 {1,S} 5 Ss u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -38007,12 +38207,12 @@ label = "Cs-(Cds-Cd)CtSsSs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Ct u0 {1,S} +4 Ss u0 {1,S} +5 Ss u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38186,12 +38386,12 @@ label = "Cs-(Cds-Cd)CbSsSs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cb u0 {1,S} +4 Ss u0 {1,S} +5 Ss u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38408,12 +38608,12 @@ label = "Cs-(Cds-Cd)SsSsSs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Ss u0 {1,S} +4 Ss u0 {1,S} +5 Ss u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38649,12 +38849,12 @@ label = "Cs-(Cds-Cd)SsSsH", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 H u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Ss u0 {1,S} +4 Ss u0 {1,S} +5 H u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38876,12 +39076,12 @@ label = "Cs-(Cds-Cd)CsSsH", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 H u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cs u0 {1,S} +4 Ss u0 {1,S} +5 H u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39022,13 +39222,13 @@ label = "Cs-(Cds-Cd)(Cds-Cd)SsH", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} -5 H u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} -7 [Cd,Cdd,CO] u0 {3,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 Ss u0 {1,S} +5 H u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -39221,10 +39421,11 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Ss u0 {1,S} 5 H u0 {1,S} 6 Sd u0 {2,D} +7 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -39389,12 +39590,12 @@ label = "Cs-(Cds-Cd)CtSsH", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 H u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Ct u0 {1,S} +4 Ss u0 {1,S} +5 H u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39573,12 +39774,12 @@ label = "Cs-(Cds-Cd)CbSsH", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 H u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cb u0 {1,S} +4 Ss u0 {1,S} +5 H u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39800,12 +40001,12 @@ label = "Cs-(Cds-Cd)SsHH", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 [Cd,Cdd,CO] u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Ss u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 C u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40650,7 +40851,7 @@ 1 * Os u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} 3 H u0 {1,S} -4 [Cd,Cdd,CO] u0 {2,D} +4 C u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -40817,7 +41018,8 @@ """ 1 * Os u0 {2,S} {3,S} 2 Os u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -40946,7 +41148,8 @@ """ 1 * Os u0 {2,S} {3,S} 2 Ct u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, thermo = u'Os-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", @@ -41059,7 +41262,8 @@ """ 1 * Os u0 {2,S} {3,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, thermo = u'Os-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", @@ -41130,6 +41334,29 @@ """, ) +entry( + index = 1461, + label = "Os-Cs(Cds-Sd)", + group = +""" +1 * Os u0 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 Sd u0 {3,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.56,6.31,7,7.61,8.52,8.99,9.29],'cal/(mol*K)'), + H298 = (-14.54,'kcal/mol'), + S298 = (10.02,'cal/(mol*K)'), + ), + shortDesc = u"""CAC CBS-QB3 1D-HR""", + longDesc = +u""" + +""", +) + entry( index = 1128, label = "Os-Cs(Cds-Cd)", @@ -41137,7 +41364,8 @@ """ 1 * Os u0 {2,S} {3,S} 2 Cs u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41193,7 +41421,8 @@ """ 1 * Os u0 {2,S} {3,S} 2 Cb u0 {1,S} -3 Cd u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -41800,6 +42029,28 @@ """, ) +entry( + index = 1463, + label = "Ss-CsCO", + group = +""" +1 * Ss u0 {2,S} {3,S} +2 Cs u0 {1,S} +3 CO u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.78,6.73,7.6,8.34,9.31,9.77,10.14],'cal/(mol*K)'), + H298 = (-15.33,'kcal/mol'), + S298 = (11.11,'cal/(mol*K)'), + ), + shortDesc = u"""CAC CBS-QB3 1dhr calc""", + longDesc = +u""" + +""", +) + entry( index = 1139, label = "Ss-CsCt", @@ -42354,29 +42605,6 @@ """, ) -entry( - index = 1461, - label = "Os-Cs(Cds-Sd)", - group = -""" -1 * Os u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.56,6.31,7,7.61,8.52,8.99,9.29],'cal/(mol*K)'), - H298 = (-14.54,'kcal/mol'), - S298 = (10.02,'cal/(mol*K)'), - ), - shortDesc = u"""CAC CBS-QB3 1D-HR""", - longDesc = -u""" - -""", -) - entry( index = 1828, label = "N3s-(CO)CbH", @@ -43141,28 +43369,6 @@ """, ) -entry( - index = 1463, - label = "Ss-CsCO", - group = -""" -1 * Ss u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 CO u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.78,6.73,7.6,8.34,9.31,9.77,10.14],'cal/(mol*K)'), - H298 = (-15.33,'kcal/mol'), - S298 = (11.11,'cal/(mol*K)'), - ), - shortDesc = u"""CAC CBS-QB3 1dhr calc""", - longDesc = -u""" - -""", -) - entry( index = 1909, label = "N3d-OdOs", @@ -43529,11 +43735,6 @@ L4: Cds-OdOsOs L4: CO-CsSs L4: CO-OsSs - L4: C=S-HH - L4: C=S-SsH - L4: CS-OsH - L4: CS-OsOs - L4: C=S-SsSs L4: Cds-OdCH L5: Cds-OdCsH L5: Cds-OdCdsH @@ -43545,17 +43746,6 @@ L8: Cds-Od(Cds-Cdd-Cd)H L5: Cds-OdCtH L5: Cds-OdCbH - L4: C=S-CH - L5: C=S-CsH - L5: C=S-CdsH - L6: C=S-(Cds-Cd)H - L7: C=S-(Cds-Cds)H - L7: C=S-(Cds-Cdd)H - L8: C=S-(Cds-Cdd-Sd)H - L8: C=S-(Cds-Cdd-Cd)H - L6: C=S-C=SH - L5: C=S-CtH - L5: C=S-CbH L4: Cds-OdCOs L5: Cds-OdCsOs L5: Cds-OdCdsOs @@ -43567,17 +43757,6 @@ L8: Cds-Od(Cds-Cdd-Cd)Os L5: Cds-OdCtOs L5: Cds-OdCbOs - L4: C=S-CSs - L5: C=S-CsSs - L5: C=S-CdsSs - L6: C=S-(Cds-Cd)Ss - L7: C=S-(Cds-Cds)Ss - L7: C=S-(Cds-Cdd)Ss - L8: C=S-(Cds-Cdd-Sd)Ss - L8: C=S-(Cds-Cdd-Cd)Ss - L6: C=S-C=SSs - L5: C=S-CtSs - L5: C=S-CbSs L4: Cds-OdCC L5: Cds-OdCsCs L5: Cds-OdCdsCs @@ -43622,51 +43801,6 @@ L8: Cds-OdCb(Cds-Cdd-Cd) L5: Cds-OdCbCt L5: Cds-OdCbCb - L4: C=S-CC - L5: C=S-CsCs - L5: C=S-CdsCs - L6: C=S-(Cds-Cd)Cs - L7: C=S-(Cds-Cds)Cs - L7: C=S-(Cds-Cdd)Cs - L8: C=S-(Cds-Cdd-Sd)Cs - L8: C=S-(Cds-Cdd-Cd)Cs - L6: C=S-C=SCs - L5: C=S-CdsCds - L6: C=S-(Cds-Cd)(Cds-Cd) - L7: C=S-(Cds-Cds)(Cds-Cds) - L7: C=S-(Cds-Cdd)(Cds-Cds) - L8: C=S-(Cds-Cdd-Sd)(Cds-Cds) - L8: C=S-(Cds-Cdd-Cd)(Cds-Cds) - L7: C=S-(Cds-Cdd)(Cds-Cdd) - L8: C=S-(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: C=S-(Cds-Cdd-Cd)(Cds-Cdd-Sd) - L8: C=S-(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L6: C=S-(Cds-Cd)C=S - L7: C=S-(Cds-Cds)C=S - L7: C=S-(Cds-Cdd)C=S - L8: C=S-(Cds-Cdd-Sd)C=S - L8: C=S-(Cds-Cdd-Cd)C=S - L6: C=S-C=SC=S - L5: C=S-CtCs - L5: C=S-CtCds - L6: C=S-Ct(Cds-Cd) - L7: C=S-Ct(Cds-Cds) - L7: C=S-Ct(Cds-Cdd) - L8: C=S-Ct(Cds-Cdd-Sd) - L8: C=S-Ct(Cds-Cdd-Cd) - L6: C=S-CtC=S - L5: C=S-CtCt - L5: C=S-CbCs - L5: C=S-CbCds - L6: C=S-Cb(Cds-Cd) - L7: C=S-Cb(Cds-Cds) - L7: C=S-Cb(Cds-Cdd) - L8: C=S-Cb(Cds-Cdd-Sd) - L8: C=S-Cb(Cds-Cdd-Cd) - L6: C=S-CbC=S - L5: C=S-CbCt - L5: C=S-CbCb - L4: CS-CsOs L4: Cds-CdHH L5: Cds-CdsHH L5: Cds-CddHH @@ -44007,6 +44141,78 @@ L4: Cds-CCN L5: Cd-CdCsN3s L5: Cd-CdCs(N5dOdOs) + L4: C=S-SsSs + L4: C=S-CH + L5: C=S-CsH + L5: C=S-CdsH + L6: C=S-(Cds-Cd)H + L7: C=S-(Cds-Cdd)H + L8: C=S-(Cds-Cdd-Cd)H + L8: C=S-(Cds-Cdd-Sd)H + L7: C=S-(Cds-Cds)H + L6: C=S-C=SH + L5: C=S-CtH + L5: C=S-CbH + L4: C=S-CC + L5: C=S-CbCds + L6: C=S-CbC=S + L6: C=S-Cb(Cds-Cd) + L7: C=S-Cb(Cds-Cds) + L7: C=S-Cb(Cds-Cdd) + L8: C=S-Cb(Cds-Cdd-Sd) + L8: C=S-Cb(Cds-Cdd-Cd) + L5: C=S-CtCt + L5: C=S-CbCb + L5: C=S-CdsCds + L6: C=S-(Cds-Cd)C=S + L7: C=S-(Cds-Cds)C=S + L7: C=S-(Cds-Cdd)C=S + L8: C=S-(Cds-Cdd-Cd)C=S + L8: C=S-(Cds-Cdd-Sd)C=S + L7: C=S-C=SC=S + L6: C=S-(Cds-Cd)(Cds-Cd) + L7: C=S-(Cds-Cdd)(Cds-Cds) + L8: C=S-(Cds-Cdd-Cd)(Cds-Cds) + L8: C=S-(Cds-Cdd-Sd)(Cds-Cds) + L7: C=S-(Cds-Cds)(Cds-Cds) + L7: C=S-(Cds-Cdd)(Cds-Cdd) + L8: C=S-(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L8: C=S-(Cds-Cdd-Sd)(Cds-Cdd-Sd) + L8: C=S-(Cds-Cdd-Cd)(Cds-Cdd-Sd) + L5: C=S-CtCds + L6: C=S-Ct(Cds-Cd) + L7: C=S-Ct(Cds-Cds) + L7: C=S-Ct(Cds-Cdd) + L8: C=S-Ct(Cds-Cdd-Cd) + L8: C=S-Ct(Cds-Cdd-Sd) + L6: C=S-CtC=S + L5: C=S-CbCt + L5: C=S-CsCs + L5: C=S-CdsCs + L6: C=S-(Cds-Cd)Cs + L7: C=S-(Cds-Cds)Cs + L7: C=S-(Cds-Cdd)Cs + L8: C=S-(Cds-Cdd-Sd)Cs + L8: C=S-(Cds-Cdd-Cd)Cs + L6: C=S-C=SCs + L5: C=S-CtCs + L5: C=S-CbCs + L4: C=S-HH + L4: C=S-SsH + L4: C=S-CSs + L5: C=S-CbSs + L5: C=S-CdsSs + L6: C=S-C=SSs + L6: C=S-(Cds-Cd)Ss + L7: C=S-(Cds-Cds)Ss + L7: C=S-(Cds-Cdd)Ss + L8: C=S-(Cds-Cdd-Cd)Ss + L8: C=S-(Cds-Cdd-Sd)Ss + L5: C=S-CtSs + L5: C=S-CsSs + L4: CS-OsH + L4: CS-CsOs + L4: CS-OsOs L3: Cs L4: Cs-NHHH L5: Cs-N3sHHH @@ -44045,12 +44251,12 @@ L5: Cs-CdsHHH L6: Cs-(Cds-Od)HHH L6: Cs-(Cds-Cd)HHH - L7: Cs-(CdN3d)HHH L7: Cs-(Cds-Cds)HHH L7: Cs-(Cds-Cdd)HHH L8: Cs-(Cds-Cdd-Od)HHH L8: Cs-(Cds-Cdd-Sd)HHH L8: Cs-(Cds-Cdd-Cd)HHH + L6: Cs-(CdN3d)HHH L6: Cs-C=SHHH L5: Cs-CtHHH L6: Cs-(CtN3t)HHH @@ -44073,7 +44279,7 @@ L8: Cs-(Cds-Cdd-Od)CsHH L8: Cs-(Cds-Cdd-Sd)CsHH L8: Cs-(Cds-Cdd-Cd)CsHH - L7: Cs-(CdN3d)CsHH + L6: Cs-(CdN3d)CsHH L6: Cs-C=SCsHH L5: Cs-CdsCdsHH L6: Cs-(Cds-Od)(Cds-Od)HH @@ -44134,7 +44340,7 @@ L8: Cs-(Cds-Cdd-Od)CsCsH L8: Cs-(Cds-Cdd-Sd)CsCsH L8: Cs-(Cds-Cdd-Cd)CsCsH - L7: Cs-(CdN3d)CsCsH + L6: Cs-(CdN3d)CsCsH L6: Cs-C=SCsCsH L5: Cs-CtCsCsH L6: Cs-(CtN3t)CsCsH @@ -44325,7 +44531,7 @@ L8: Cs-(Cds-Cdd-Od)CsCsCs L8: Cs-(Cds-Cdd-Sd)CsCsCs L8: Cs-(Cds-Cdd-Cd)CsCsCs - L7: Cs-(CdN3d)CsCsCs + L6: Cs-(CdN3d)CsCsCs L6: Cs-C=SCsCsCs L5: Cs-CtCsCsCs L6: Cs-(CtN3t)CsCsCs diff --git a/input/thermo/groups/radical.py b/input/thermo/groups/radical.py index ef805fa3c1..51214ca574 100644 --- a/input/thermo/groups/radical.py +++ b/input/thermo/groups/radical.py @@ -6231,53 +6231,53 @@ L5: Cs_S L6: (Cs)2CsJ L7: cyclopropane + L8: bicyclo[1.1.0]butane-secondary + L8: spiro[2.2]pentane-secondary + L8: bicyclo[2.1.0]pentane-secondary-C3 + L8: bicyclo[2.1.0]pent-2-ene-C5 + L9: tricyclo[2.1.1.0(1,4)]hex-2-ene-C5 + L8: tricyclo[1.1.1.0(1,3)]pentane-C2 + L8: bicyclo[3.1.0]hexane-C3 + L8: tricyclo[2.1.1.0(1,4)]hexane-C5 + L8: bicyclo[4.1.0]heptane-C3-7 + L8: bicyclo[4.1.0]heptane-C3-7 + L8: tricyclo[3.1.1.0(1,5)]heptane-C6 + L8: tricyclo[2.2.1.0(1,4)]heptane-C7 L7: cyclobutane - L7: bicyclo[1.1.0]butane-secondary + L8: bicyclo[2.1.0]pentane-secondary-C4 + L8: bicyclo[2.2.0]hexane-secondary + L8: bicyclo[3.2.0]heptane-C5-6 L7: CCJCOOH - L7: spiro[2.2]pentane-secondary - L7: bicyclo[2.1.0]pentane-secondary-C4 - L7: bicyclo[2.1.0]pentane-secondary-C3 L7: cyclopentene-4 - L7: bicyclo[2.1.0]pent-2-ene-C5 + L8: bicyclo[2.1.1]hex-2-ene-C5 L7: bicyclo[1.1.1]pentane-C2 - L7: tricyclo[1.1.1.0(1,3)]pentane-C2 L7: bicyclo[3.1.0]hexane-C5-2 L7: bicyclo[3.1.0]hexane-C5-3 - L7: bicyclo[3.1.0]hexane-C3 - L7: bicyclo[2.2.0]hexane-secondary - L7: bicyclo[2.1.1]hex-2-ene-C5 - L7: tricyclo[2.1.1.0(1,4)]hex-2-ene-C5 L7: bicyclo[2.1.1]hexane-C2 + L8: tricyclo[2.1.1.0(1,4)]hexane-C2 L7: bicyclo[2.1.1]hexane-C5 - L7: tricyclo[2.1.1.0(1,4)]hexane-C2 - L7: tricyclo[2.1.1.0(1,4)]hexane-C5 L7: 7-norbornyl L7: 2-norbornyl L7: cycloheptane - L7: bicyclo[3.2.0]heptane-C5-2 - L7: bicyclo[3.2.0]heptane-C5-3 - L7: bicyclo[3.2.0]heptane-C5-6 + L8: bicyclo[3.2.0]heptane-C5-2 + L8: bicyclo[3.2.0]heptane-C5-3 L7: bicyclo[4.1.0]heptane-C6-2 L7: bicyclo[4.1.0]heptane-C6-3 - L7: bicyclo[4.1.0]heptane-C3-7 L7: bicyclo[4.1.0]heptane-C6-2 L7: bicyclo[4.1.0]heptane-C6-3 - L7: bicyclo[4.1.0]heptane-C3-7 L7: bicyclo[3.1.1]heptane-C2 + L8: tricyclo[3.1.1.0(1,5)]heptane-C2 L7: bicyclo[3.1.1]heptane-C3 + L8: tricyclo[3.1.1.0(1,5)]heptane-C3 L7: bicyclo[3.1.1]heptane-C6 - L7: tricyclo[3.1.1.0(1,5)]heptane-C2 - L7: tricyclo[3.1.1.0(1,5)]heptane-C3 - L7: tricyclo[3.1.1.0(1,5)]heptane-C6 L7: tricyclo[2.2.1.0(1,4)]heptane-C2 - L7: tricyclo[2.2.1.0(1,4)]heptane-C7 L7: octahydro-pentalene-C5-2 L7: octahydro-pentalene-C5-3 L7: bicyclo[4.2.0]octane-C6-2 L7: bicyclo[4.2.0]octane-C6-3 L7: bicyclo[4.2.0]octane-C4-7 L7: bicyclo[2.2.2]octane-C2 - L7: tricyclo[2.2.2.0(1,4)]octane-C2 + L8: tricyclo[2.2.2.0(1,4)]octane-C2 L7: CCJC L7: RCCJC L7: RCCJCC @@ -6371,15 +6371,15 @@ L7: CsJ-CsCbSs L7: CsJ-CsCdSs L7: CsJ-CsC=SSs - L5: CsJ-SS - L6: CsJ-SsSsH - L6: CsJ-CSS - L7: CsJ-CsSsSs - L7: CsJ-CtSsSs - L7: CsJ-CbSsSs - L7: CsJ-CdSsSs - L7: CsJ-C=SSsSs - L5: CsJ-SsSsSs + L6: CsJ-SS + L7: CsJ-SsSsH + L7: CsJ-CSS + L8: CsJ-CsSsSs + L8: CsJ-CtSsSs + L8: CsJ-CbSsSs + L8: CsJ-CdSsSs + L8: CsJ-C=SSsSs + L7: CsJ-SsSsSs L5: CsJN L5: CCsJN L5: C2CsJN @@ -6407,16 +6407,16 @@ L5: Cds_S L6: C=CJC=C L7: cyclobutadiene-C1 + L8: bicyclo[2.2.0]hexa-1(4),2,5-triene-C2 L7: 1,3-cyclopentadiene-vinyl-2 - L7: bicyclo[2.2.0]hexa-1(4),2,5-triene-C2 L6: cyclopropenyl-vinyl L6: cyclobutene-vinyl + L7: bicyclo[2.1.0]pent-2-ene-C2 + L8: tricyclo[2.1.1.0(1,4)]hex-2-ene-C2 + L7: bicyclo[2.2.0]hexa-2,5-diene-C2 L6: cyclopentene-vinyl + L7: bicyclo[2.1.1]hex-2-ene-C2 L6: 1,3-cyclopentadiene-vinyl-1 - L6: bicyclo[2.1.0]pent-2-ene-C2 - L6: bicyclo[2.1.1]hex-2-ene-C2 - L6: tricyclo[2.1.1.0(1,4)]hex-2-ene-C2 - L6: bicyclo[2.2.0]hexa-2,5-diene-C2 L5: CdsJ-Ss L4: CtJ L5: Acetyl @@ -6466,7 +6466,6 @@ L3: SiJ2_triplet L3: SJ2_triplet L2: RJ2_singlet - L3: CO L3: CJ2_singlet L4: CsJ2_singlet L5: CH2_singlet @@ -6477,8 +6476,9 @@ L6: AllylJ2_singlet L5: CsJ2_S_singlet L4: CdJ2_singlet - L4: CCdJ2_singlet - L4: CdJ2-Sd_singlet + L5: CCdJ2_singlet + L5: CdJ2-Sd_singlet + L4: CO L3: Oa_singlet L3: SiJ2_singlet L3: SJ2_singlet diff --git a/input/transport/groups/nonring.py b/input/transport/groups/nonring.py index c04da675cf..77a4db7202 100644 --- a/input/transport/groups/nonring.py +++ b/input/transport/groups/nonring.py @@ -617,8 +617,8 @@ L3: CdH2R L3: CdR3 L4: Ketone_Ccentered - L4: Acid_Ccentered - L4: Ester_Ccentered + L5: Acid_Ccentered + L5: Ester_Ccentered L3: CdHR2 L4: Aldehyde_Ccentered L3: CddR2 @@ -632,9 +632,9 @@ L4: Ester_Ocentered1 L3: Od L4: Ketone_Ocentered + L5: Acid_Ocentered2 + L5: Ester_Ocentered2 L4: Aldehyde_Ocentered - L4: Acid_Ocentered2 - L4: Ester_Ocentered2 L2: S_centered L3: Thiol L3: Thioether diff --git a/testing/databaseTest.py b/testing/databaseTest.py index ddbf58c9aa..a9fc1013cc 100644 --- a/testing/databaseTest.py +++ b/testing/databaseTest.py @@ -102,6 +102,13 @@ def test_thermo(self): test.description = test_name self.compat_func_name = test_name yield test, group_name + + test = lambda x: self.general_checkSiblingsForParents(group_name, group) + test_name = "Thermo groups {0}: sibling relationships are correct?".format(group_name) + test.description = test_name + self.compat_func_name = test_name + yield test, group_name + def test_solvation(self): for group_name, group in self.database.solvation.groups.iteritems(): @@ -122,6 +129,12 @@ def test_solvation(self): test.description = test_name self.compat_func_name = test_name yield test, group_name + + test = lambda x: self.general_checkSiblingsForParents(group_name, group) + test_name = "Solvation groups {0}: sibling relationships are correct?".format(group_name) + test.description = test_name + self.compat_func_name = test_name + yield test, group_name def test_statmech(self): for group_name, group in self.database.statmech.groups.iteritems(): @@ -143,6 +156,12 @@ def test_statmech(self): self.compat_func_name = test_name yield test, group_name + test = lambda x: self.general_checkSiblingsForParents(group_name, group) + test_name = "Statmech groups {0}: sibling relationships are correct?".format(group_name) + test.description = test_name + self.compat_func_name = test_name + yield test, group_name + def test_transport(self): for group_name, group in self.database.transport.groups.iteritems(): test = lambda x: self.general_checkNodesFoundInTree(group_name, group) @@ -162,6 +181,12 @@ def test_transport(self): test.description = test_name self.compat_func_name = test_name yield test, group_name + + test = lambda x: self.general_checkSiblingsForParents(group_name, group) + test_name = "Transport groups {0}: sibling relationships are correct?".format(group_name) + test.description = test_name + self.compat_func_name = test_name + yield test, group_name # These are the actual tests, that don't start with a "test_" name: def kinetics_checkCorrectNumberofNodesInRules(self, family_name): @@ -252,6 +277,27 @@ def kinetics_checkChildParentRelationships(self, family_name): nose.tools.assert_true(family.matchNodeToChild(ancestorNode, childNode), "In {family} family, group {ancestor} is not a proper ancestor of its child {child}.".format(family=family_name, ancestor=ancestorNode, child=nodeName)) + def kinetics__checkSiblingsForParents(self, family_name): + """ + This test checks that siblings in a tree are not actually parent/child + """ + from rmgpy.data.base import Database + originalFamily = self.database.kinetics.families[family_name] + family = Database() + family.entries = originalFamily.groups.entries + for nodeName, node in family.entries.iteritems(): + #Some families also construct a 2-level trees (root with all entries down one level) + #We don't care about this tree as it is not used in searching, so we ignore products + if node in family.forwardTemplate.products: continue + for index, child1 in enumerate(node.children): + for child2 in node.children[index+1:]: + #Don't check a node against itself + if child1 is child2: continue + nose.tools.assert_false(family.matchNodeToChild(child1, child2), + "In {0} group, node {1} is written as a sibling of {2}, when it is actually a parent.".format(group_name, child1, child2)) + nose.tools.assert_false(family.matchNodeToChild(child2, child1), + "In {0} group, node {1} is written as a sibling of {2}, when it is actually a parent.".format(group_name, child2, child1)) + def kinetics_checkAdjlistsNonidentical(self, database): """ This test checks whether adjacency lists of reactants in a KineticsDepository or KineticsLibrary database object are nonidentical. @@ -349,5 +395,19 @@ def general_checkChildParentRelationships(self, group_name, group): if isinstance(ancestorNode, Group): nose.tools.assert_true(group.matchNodeToChild(ancestorNode, childNode), "In {group} group, node {ancestor} is not a proper ancestor of its child {child}.".format(group=group_name, ancestor=ancestorNode, child=nodeName)) + + def general_checkSiblingsForParents(self, group_name, group): + """ + This test checks that siblings in a tree are not actually parent/child + """ + for nodeName, node in group.entries.iteritems(): + for index, child1 in enumerate(node.children): + for child2 in node.children[index+1:]: + #Don't check a node against itself + if child1 is child2: continue + nose.tools.assert_false(group.matchNodeToChild(child1, child2), + "In {0} group, node {1} is written as a sibling of {2}, when it is actually a parent.".format(group_name, child1, child2)) + nose.tools.assert_false(group.matchNodeToChild(child2, child1), + "In {0} group, node {1} is written as a sibling of {2}, when it is actually a parent.".format(group_name, child2, child1)) if __name__ == '__main__': nose.run(argv=[__file__, '-v', '--nologcapture'], defaultTest=__name__)