return to home page

III.G.9.b.

Bond length differences between fine and ultrafine grids using B3LYP/6-31G*

Sorted by bond length difference.
Species Name Method/Basis Atom1 Atom2 Bond Length (Ångstrom)
Fine Grid Ultrafine Grid Difference
C2H8N2 Ethylenediamine B3LYP/6-31G* 3 7 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 3 8 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 4 5 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 4 6 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 1 11 1.0992 2.7567 -1.6575
C2H8N2 Ethylenediamine B3LYP/6-31G* 1 12 1.0992 2.7567 -1.6575
C2H8N2 Ethylenediamine B3LYP/6-31G* 2 9 1.0992 2.7567 -1.6575
C2H8N2 Ethylenediamine B3LYP/6-31G* 2 10 1.0992 2.7567 -1.6575
HClO3 Chloric Acid B3LYP/6-31G* 2 5 0.9827 2.5713 -1.5886
C6H12 Cyclohexane B3LYP/6-31G* 2 5 1.5371 3.0568 -1.5196
C6H12 Cyclohexane B3LYP/6-31G* 3 6 1.5371 2.7937 -1.2565
HNS- HNS- B3LYP/6-31G* 1 3 1.0352 2.2076 -1.1724
HNS HNS B3LYP/6-31G* 1 3 1.0352 2.2076 -1.1724
HCl- hydrogen chloride anion B3LYP/6-31G* 1 2 1.2896 2.2828 -0.9932
HCl Hydrogen chloride B3LYP/6-31G* 1 2 1.2896 2.2828 -0.9932
HCl+ hydrogen chloride cation B3LYP/6-31G* 1 2 1.2896 2.2828 -0.9932
C2H3 vinyl B3LYP/6-31G* 1 3 1.0833 2.0669 -0.9836
C2H3+ vinyl cation B3LYP/6-31G* 1 3 1.0833 2.0669 -0.9836
HCl- hydrogen chloride anion B3LYP/6-31G* 1 2 1.3246 2.2828 -0.9582
HCl Hydrogen chloride B3LYP/6-31G* 1 2 1.3246 2.2828 -0.9582
HCl+ hydrogen chloride cation B3LYP/6-31G* 1 2 1.3246 2.2828 -0.9582
HBr- hydrogen bromide anion B3LYP/6-31G* 1 2 1.4381 2.3831 -0.9449
HBr hydrogen bromide B3LYP/6-31G* 1 2 1.4381 2.3831 -0.9449
HBr+ hydrogen bromide cation B3LYP/6-31G* 1 2 1.4381 2.3831 -0.9449
H2- hydrogen diatomic anion B3LYP/6-31G* 1 2 0.7428 1.6600 -0.9172
H2 Hydrogen diatomic B3LYP/6-31G* 1 2 0.7428 1.6600 -0.9172
H2+ Hydrogen cation B3LYP/6-31G* 1 2 0.7428 1.6600 -0.9172
HBr- hydrogen bromide anion B3LYP/6-31G* 1 2 1.4711 2.3831 -0.9120
HBr hydrogen bromide B3LYP/6-31G* 1 2 1.4711 2.3831 -0.9120
HBr+ hydrogen bromide cation B3LYP/6-31G* 1 2 1.4711 2.3831 -0.9120
Mg2- magnesium dimer anion B3LYP/6-31G* 1 2 3.0651 3.9446 -0.8795
Mg2 Magnesium diatomic B3LYP/6-31G* 1 2 3.0651 3.9446 -0.8795
Mg2+ magnesium dimer cation B3LYP/6-31G* 1 2 3.0651 3.9446 -0.8795
Mg2- magnesium dimer anion B3LYP/6-31G* 1 2 3.0651 3.9256 -0.8605
Mg2 Magnesium diatomic B3LYP/6-31G* 1 2 3.0651 3.9256 -0.8605
Mg2+ magnesium dimer cation B3LYP/6-31G* 1 2 3.0651 3.9256 -0.8605
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 4 1.2967 2.1289 -0.8322
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 4 1.2967 2.1289 -0.8322
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 4 1.2967 2.1289 -0.8322
Cl2- chlorine diatomic anion B3LYP/6-31G* 1 2 1.9401 2.7507 -0.8106
Cl2 Chlorine diatomic B3LYP/6-31G* 1 2 1.9401 2.7507 -0.8106
Cl2+ chlorine diatomic cation B3LYP/6-31G* 1 2 1.9401 2.7507 -0.8106
HF- hydrogen fluoride anion B3LYP/6-31G* 1 2 0.9338 1.7261 -0.7923
HF Hydrogen fluoride B3LYP/6-31G* 1 2 0.9338 1.7261 -0.7923
HF+ hydrogen fluoride cation B3LYP/6-31G* 1 2 0.9338 1.7261 -0.7923
C2H3 vinyl B3LYP/6-31G* 1 3 1.2890 2.0669 -0.7779
C2H3+ vinyl cation B3LYP/6-31G* 1 3 1.2890 2.0669 -0.7779
BrCl- bromine chloride anion B3LYP/6-31G* 1 2 2.0935 2.8629 -0.7694
BrCl Bromine monochloride B3LYP/6-31G* 1 2 2.0935 2.8629 -0.7694
BrCl+ bromine chloride cation B3LYP/6-31G* 1 2 2.0935 2.8629 -0.7694
ClF- clorine monofluoride anion B3LYP/6-31G* 1 2 1.5728 2.3374 -0.7646
ClF Chlorine monofluoride B3LYP/6-31G* 1 2 1.5728 2.3374 -0.7646
ClF+ clorine monofluoride cation B3LYP/6-31G* 1 2 1.5728 2.3374 -0.7646
Al2- aluminum dimer anion B3LYP/6-31G* 1 2 2.5138 3.2743 -0.7605
Al2 Aluminum diatomic B3LYP/6-31G* 1 2 2.5138 3.2743 -0.7605
Al2+ aluminum dimer cation B3LYP/6-31G* 1 2 2.5138 3.2743 -0.7605
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 4 1.3841 2.1289 -0.7448
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 4 1.3841 2.1289 -0.7448
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 4 1.3841 2.1289 -0.7448
NaH sodium hydride B3LYP/6-31G* 1 2 1.8843 2.6240 -0.7397
NaH+ sodium hydride cation B3LYP/6-31G* 1 2 1.8843 2.6240 -0.7397
NaH- sodium hydride anion B3LYP/6-31G* 1 2 1.8843 2.6240 -0.7397
Br2- bromine diatomic anion B3LYP/6-31G* 1 2 2.2356 2.9665 -0.7308
Br2 Bromine diatomic B3LYP/6-31G* 1 2 2.2356 2.9665 -0.7308
Br2+ bromine diatomic cation B3LYP/6-31G* 1 2 2.2356 2.9665 -0.7308
HClO3 Chloric Acid B3LYP/6-31G* 1 3 1.4856 2.2072 -0.7216
Cl2- chlorine diatomic anion B3LYP/6-31G* 1 2 2.0425 2.7507 -0.7082
Cl2 Chlorine diatomic B3LYP/6-31G* 1 2 2.0425 2.7507 -0.7082
Cl2+ chlorine diatomic cation B3LYP/6-31G* 1 2 2.0425 2.7507 -0.7082
HF Hydrogen fluoride B3LYP/6-31G* 1 2 1.0336 1.7261 -0.6926
HF- hydrogen fluoride anion B3LYP/6-31G* 1 2 1.0336 1.7261 -0.6926
HF+ hydrogen fluoride cation B3LYP/6-31G* 1 2 1.0336 1.7261 -0.6926
Al2+ aluminum dimer cation B3LYP/6-31G* 1 2 2.5864 3.2743 -0.6879
Al2- aluminum dimer anion B3LYP/6-31G* 1 2 2.5864 3.2743 -0.6879
Al2 Aluminum diatomic B3LYP/6-31G* 1 2 2.5864 3.2743 -0.6879
F2- flourine diatomic anion B3LYP/6-31G* 1 2 1.3100 1.9974 -0.6873
F2 Fluorine diatomic B3LYP/6-31G* 1 2 1.3100 1.9974 -0.6873
F2+ flourine diatomic cation B3LYP/6-31G* 1 2 1.3100 1.9974 -0.6873
LiH- lithium hydride anion B3LYP/6-31G* 1 2 1.6214 2.3044 -0.6830
LiH Lithium Hydride B3LYP/6-31G* 1 2 1.6214 2.3044 -0.6830
LiH+ lithium hydride cation B3LYP/6-31G* 1 2 1.6214 2.3044 -0.6830
BrCl+ bromine chloride cation B3LYP/6-31G* 1 2 2.1858 2.8629 -0.6771
BrCl- bromine chloride anion B3LYP/6-31G* 1 2 2.1858 2.8629 -0.6771
BrCl Bromine monochloride B3LYP/6-31G* 1 2 2.1858 2.8629 -0.6771
ClF- clorine monofluoride anion B3LYP/6-31G* 1 2 1.6643 2.3374 -0.6731
ClF Chlorine monofluoride B3LYP/6-31G* 1 2 1.6643 2.3374 -0.6731
ClF+ clorine monofluoride cation B3LYP/6-31G* 1 2 1.6643 2.3374 -0.6731
BrF- bromine fluoride anion B3LYP/6-31G* 1 2 1.7114 2.3612 -0.6498
BrF Bromine monofluoride B3LYP/6-31G* 1 2 1.7114 2.3612 -0.6498
BrF+ bromine fluoride cation B3LYP/6-31G* 1 2 1.7114 2.3612 -0.6498
Br2- bromine diatomic anion B3LYP/6-31G* 1 2 2.3218 2.9665 -0.6446
Br2 Bromine diatomic B3LYP/6-31G* 1 2 2.3218 2.9665 -0.6446
Br2+ bromine diatomic cation B3LYP/6-31G* 1 2 2.3218 2.9665 -0.6446
F2 Fluorine diatomic B3LYP/6-31G* 1 2 1.4035 1.9974 -0.5939
F2+ flourine diatomic cation B3LYP/6-31G* 1 2 1.4035 1.9974 -0.5939
F2- flourine diatomic anion B3LYP/6-31G* 1 2 1.4035 1.9974 -0.5939
NaH+ sodium hydride cation B3LYP/6-31G* 1 2 2.0373 2.6240 -0.5867
NaH sodium hydride B3LYP/6-31G* 1 2 2.0373 2.6240 -0.5867
NaH- sodium hydride anion B3LYP/6-31G* 1 2 2.0373 2.6240 -0.5867
NaO- sodium oxide anion B3LYP/6-31G* 1 2 1.9220 2.5025 -0.5805
NaO sodium monoxide B3LYP/6-31G* 1 2 1.9220 2.5025 -0.5805
NaO+ sodium oxide cation B3LYP/6-31G* 1 2 1.9220 2.5025 -0.5805
BrF Bromine monofluoride B3LYP/6-31G* 1 2 1.7869 2.3612 -0.5743
BrF+ bromine fluoride cation B3LYP/6-31G* 1 2 1.7869 2.3612 -0.5743
BrF- bromine fluoride anion B3LYP/6-31G* 1 2 1.7869 2.3612 -0.5743
LiH+ lithium hydride cation B3LYP/6-31G* 1 2 1.7402 2.3044 -0.5642
LiH- lithium hydride anion B3LYP/6-31G* 1 2 1.7402 2.3044 -0.5642
LiH Lithium Hydride B3LYP/6-31G* 1 2 1.7402 2.3044 -0.5642
Na2- sodium dimer anion B3LYP/6-31G* 1 2 3.0379 3.5970 -0.5591
Na2 Sodium diatomic B3LYP/6-31G* 1 2 3.0379 3.5970 -0.5591
Na2+ sodium dimer cation B3LYP/6-31G* 1 2 3.0379 3.5970 -0.5591
Al2- aluminum dimer anion B3LYP/6-31G* 1 2 2.5138 3.0654 -0.5517
Al2 Aluminum diatomic B3LYP/6-31G* 1 2 2.5138 3.0654 -0.5517
Al2+ aluminum dimer cation B3LYP/6-31G* 1 2 2.5138 3.0654 -0.5517
H2- hydrogen diatomic anion B3LYP/6-31G* 1 2 1.1142 1.6600 -0.5458
H2 Hydrogen diatomic B3LYP/6-31G* 1 2 1.1142 1.6600 -0.5458
H2+ Hydrogen cation B3LYP/6-31G* 1 2 1.1142 1.6600 -0.5458
Na2 Sodium diatomic B3LYP/6-31G* 1 2 3.0379 3.5693 -0.5314
Na2+ sodium dimer cation B3LYP/6-31G* 1 2 3.0379 3.5693 -0.5314
Na2- sodium dimer anion B3LYP/6-31G* 1 2 3.0379 3.5693 -0.5314
NaO- sodium oxide anion B3LYP/6-31G* 1 2 1.9723 2.5025 -0.5302
NaO sodium monoxide B3LYP/6-31G* 1 2 1.9723 2.5025 -0.5302
NaO+ sodium oxide cation B3LYP/6-31G* 1 2 1.9723 2.5025 -0.5302
ClOO chloroperoxy radical B3LYP/6-31+G** 1 2 1.7919 2.3199 -0.5280
ClOO+ chloroperoxy cation B3LYP/6-31+G** 1 2 1.7919 2.3199 -0.5280
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.6012 2.1266 -0.5254
LiO lithium oxide B3LYP/6-31G* 1 2 1.6012 2.1266 -0.5254
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 1.6012 2.1266 -0.5254
LiO lithium oxide B3LYP/6-31G* 1 2 1.6151 2.1266 -0.5116
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 1.6151 2.1266 -0.5116
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.6151 2.1266 -0.5116
ClOO chloroperoxy radical B3LYP/6-31G* 1 2 1.7919 2.2969 -0.5050
ClOO+ chloroperoxy cation B3LYP/6-31G* 1 2 1.7919 2.2969 -0.5050
NaF- sodium fluoride anion B3LYP/6-31G* 1 2 1.8916 2.3965 -0.5049
NaF sodium fluoride B3LYP/6-31G* 1 2 1.8916 2.3965 -0.5049
NaF+ sodium fluoride cation B3LYP/6-31G* 1 2 1.8916 2.3965 -0.5049
LiO lithium oxide B3LYP/6-31G* 1 2 1.6012 2.1033 -0.5021
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.6012 2.1033 -0.5021
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 1.6012 2.1033 -0.5021
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 4 1.6296 2.1289 -0.4993
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 4 1.6296 2.1289 -0.4993
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 4 1.6296 2.1289 -0.4993
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 1.6151 2.1033 -0.4882
LiO lithium oxide B3LYP/6-31G* 1 2 1.6151 2.1033 -0.4882
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.6151 2.1033 -0.4882
Al2+ aluminum dimer cation B3LYP/6-31G* 1 2 2.5864 3.0654 -0.4791
Al2 Aluminum diatomic B3LYP/6-31G* 1 2 2.5864 3.0654 -0.4791
Al2- aluminum dimer anion B3LYP/6-31G* 1 2 2.5864 3.0654 -0.4791
NaLi- lithium sodium anion B3LYP/6-31G* 1 2 2.8820 3.3541 -0.4720
NaLi lithium sodium B3LYP/6-31G* 1 2 2.8820 3.3541 -0.4720
NaLi+ lithium sodium cation B3LYP/6-31G* 1 2 2.8820 3.3541 -0.4720
LiF- lithium fluoride anion B3LYP/6-31G* 1 2 1.5514 2.0209 -0.4695
LiF lithium fluoride B3LYP/6-31G* 1 2 1.5514 2.0209 -0.4695
LiF+ lithium fluoride cation B3LYP/6-31G* 1 2 1.5514 2.0209 -0.4695
CCl- carbon monochloride anion B3LYP/6-31G* 1 2 1.5525 2.0120 -0.4596
CCl carbon monochloride B3LYP/6-31G* 1 2 1.5525 2.0120 -0.4596
CCl+ carbon monochloride cation B3LYP/6-31G* 1 2 1.5525 2.0120 -0.4596
BCl- boron monochloride anion B3LYP/6-31G* 1 2 1.6082 2.0611 -0.4529
BCl boron monochloride B3LYP/6-31G* 1 2 1.6082 2.0611 -0.4529
BCl+ boron monochloride cation B3LYP/6-31G* 1 2 1.6082 2.0611 -0.4529
LiN+ Lithium Nitride cation B3LYP/6-31G* 1 2 1.8519 2.3044 -0.4525
LiN Lithium Nitride B3LYP/6-31G* 1 2 1.8519 2.3044 -0.4525
NaCl- sodium chloride anion B3LYP/6-31G* 1 2 2.3760 2.8279 -0.4518
NaCl Sodium Chloride B3LYP/6-31G* 1 2 2.3760 2.8279 -0.4518
NaCl+ sodium chloride cation B3LYP/6-31G* 1 2 2.3760 2.8279 -0.4518
NaLi- lithium sodium anion B3LYP/6-31G* 1 2 2.8820 3.3201 -0.4381
NaLi lithium sodium B3LYP/6-31G* 1 2 2.8820 3.3201 -0.4381
NaLi+ lithium sodium cation B3LYP/6-31G* 1 2 2.8820 3.3201 -0.4381
Si2- silcon dimer anion B3LYP/6-31G* 1 2 2.0682 2.5032 -0.4350
Si2 Silicon diatomic B3LYP/6-31G* 1 2 2.0682 2.5032 -0.4350
Si2+ silcon dimer cation B3LYP/6-31G* 1 2 2.0682 2.5032 -0.4350
NaF- sodium fluoride anion B3LYP/6-31G* 1 2 1.9631 2.3965 -0.4334
NaF sodium fluoride B3LYP/6-31G* 1 2 1.9631 2.3965 -0.4334
NaF+ sodium fluoride cation B3LYP/6-31G* 1 2 1.9631 2.3965 -0.4334
LiF lithium fluoride B3LYP/6-31G* 1 2 1.6015 2.0209 -0.4194
LiF- lithium fluoride anion B3LYP/6-31G* 1 2 1.6015 2.0209 -0.4194
LiF+ lithium fluoride cation B3LYP/6-31G* 1 2 1.6015 2.0209 -0.4194
LiN Lithium Nitride B3LYP/6-31G* 1 2 1.8878 2.3044 -0.4166
LiN+ Lithium Nitride cation B3LYP/6-31G* 1 2 1.8878 2.3044 -0.4166
Li2- lithium dimer anion B3LYP/6-31G* 1 2 2.7230 3.1301 -0.4071
Li2 Lithium diatomic B3LYP/6-31G* 1 2 2.7230 3.1301 -0.4071
Li2+ lithium diatomic cation B3LYP/6-31G* 1 2 2.7230 3.1301 -0.4071
LiCl- lithium chloride anion B3LYP/6-31G* 1 2 2.0543 2.4613 -0.4070
LiCl lithium chloride B3LYP/6-31G* 1 2 2.0543 2.4613 -0.4070
LiCl+ lithium chloride cation B3LYP/6-31G* 1 2 2.0543 2.4613 -0.4070
Si2- silcon dimer anion B3LYP/6-31G* 1 2 2.1158 2.5032 -0.3874
Si2 Silicon diatomic B3LYP/6-31G* 1 2 2.1158 2.5032 -0.3874
Si2+ silcon dimer cation B3LYP/6-31G* 1 2 2.1158 2.5032 -0.3874
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 2 1.5890 1.9764 -0.3874
AlH3 aluminum trihydride B3LYP/6-31G* 1 2 1.5890 1.9764 -0.3874
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 2 1.5890 1.9764 -0.3874
Li2- lithium dimer anion B3LYP/6-31G* 1 2 2.7230 3.1084 -0.3854
Li2 Lithium diatomic B3LYP/6-31G* 1 2 2.7230 3.1084 -0.3854
Li2+ lithium diatomic cation B3LYP/6-31G* 1 2 2.7230 3.1084 -0.3854
NaBr- sodium bromide anion B3LYP/6-31G* 1 2 2.4867 2.8633 -0.3766
NaBr Sodium Bromide B3LYP/6-31G* 1 2 2.4867 2.8633 -0.3766
NaBr+ sodium bromide cation B3LYP/6-31G* 1 2 2.4867 2.8633 -0.3766
LiO lithium oxide B3LYP/6-31G* 1 2 1.7547 2.1266 -0.3719
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.7547 2.1266 -0.3719
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 1.7547 2.1266 -0.3719
H2- hydrogen diatomic anion B3LYP/6-31G* 1 2 0.7428 1.1142 -0.3714
H2 Hydrogen diatomic B3LYP/6-31G* 1 2 0.7428 1.1142 -0.3714
H2+ Hydrogen cation B3LYP/6-31G* 1 2 0.7428 1.1142 -0.3714
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 2 1.6167 1.9764 -0.3597
AlH3 aluminum trihydride B3LYP/6-31G* 1 2 1.6167 1.9764 -0.3597
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 2 1.6167 1.9764 -0.3597
CCl2- dichloromethylene anion B3LYP/6-31G* 1 2 1.6051 1.9622 -0.3571
CCl2 dichloromethylene B3LYP/6-31G* 1 2 1.6051 1.9622 -0.3571
CCl2+ dichloromethylene cation B3LYP/6-31G* 1 2 1.6051 1.9622 -0.3571
CCl2- dichloromethylene anion B3LYP/6-31G* 1 3 1.6051 1.9622 -0.3571
CCl2 dichloromethylene B3LYP/6-31G* 1 3 1.6051 1.9622 -0.3571
CCl2+ dichloromethylene cation B3LYP/6-31G* 1 3 1.6051 1.9622 -0.3571
NCl- nitrogen monochloride anion B3LYP/6-31G* 1 2 1.5178 1.8733 -0.3555
NCl nitrogen monochloride B3LYP/6-31G* 1 2 1.5178 1.8733 -0.3555
NCl+ nitrogen monochloride cation B3LYP/6-31G* 1 2 1.5178 1.8733 -0.3555
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 1.7547 2.1033 -0.3486
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.7547 2.1033 -0.3486
LiO lithium oxide B3LYP/6-31G* 1 2 1.7547 2.1033 -0.3486
LiBr- lithium bromide cation B3LYP/6-31G* 1 2 2.1695 2.5066 -0.3371
LiBr Lithium Bromide B3LYP/6-31G* 1 2 2.1695 2.5066 -0.3371
LiBr+ lithium bromide anion B3LYP/6-31G* 1 2 2.1695 2.5066 -0.3371
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 2 1.2967 1.6296 -0.3329
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 2 1.2967 1.6296 -0.3329
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 2 1.2967 1.6296 -0.3329
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 4 1.2967 1.6296 -0.3329
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 3 1.2967 1.6296 -0.3329
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 3 1.2967 1.6296 -0.3329
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 4 1.2967 1.6296 -0.3329
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 4 1.2967 1.6296 -0.3329
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 3 1.2967 1.6296 -0.3329
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 2 1.6514 1.9764 -0.3250
AlH3 aluminum trihydride B3LYP/6-31G* 1 2 1.6514 1.9764 -0.3250
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 2 1.6514 1.9764 -0.3250
SiCl- silicon monochloride anion B3LYP/6-31G* 1 2 1.9797 2.3023 -0.3226
SiCl Clorosilylidyne B3LYP/6-31G* 1 2 1.9797 2.3023 -0.3226
SiCl+ silicon monochloride cation B3LYP/6-31G* 1 2 1.9797 2.3023 -0.3226
CCl- carbon monochloride anion B3LYP/6-31G* 1 2 1.6908 2.0120 -0.3212
CCl carbon monochloride B3LYP/6-31G* 1 2 1.6908 2.0120 -0.3212
CCl+ carbon monochloride cation B3LYP/6-31G* 1 2 1.6908 2.0120 -0.3212
HO2- Hydroperoxy anion B3LYP/6-31G* 1 2 1.2058 1.5265 -0.3207
HO2 Hydroperoxy radical B3LYP/6-31G* 1 2 1.2058 1.5265 -0.3207
HO2+ Hydroperoxy cation B3LYP/6-31G* 1 2 1.2058 1.5265 -0.3207
BeCl- beryllium monochloride anion B3LYP/6-31G* 1 2 1.7252 2.0445 -0.3193
BeCl beryllium chloride B3LYP/6-31G* 1 2 1.7252 2.0445 -0.3193
BeCl+ beryllium monochloride cation B3LYP/6-31G* 1 2 1.7252 2.0445 -0.3193
NF- nitrogen monofluorine anion B3LYP/6-31G* 1 2 1.1969 1.5149 -0.3180
NF nitrogen fluoride B3LYP/6-31G* 1 2 1.1969 1.5149 -0.3180
NF+ nitrogen monofluoirde cation B3LYP/6-31G* 1 2 1.1969 1.5149 -0.3180
BCl- boron monochloride anion B3LYP/6-31G* 1 2 1.7443 2.0611 -0.3168
BCl boron monochloride B3LYP/6-31G* 1 2 1.7443 2.0611 -0.3168
BCl+ boron monochloride cation B3LYP/6-31G* 1 2 1.7443 2.0611 -0.3168
NaCl- sodium chloride anion B3LYP/6-31G* 1 2 2.5200 2.8279 -0.3079
NaCl Sodium Chloride B3LYP/6-31G* 1 2 2.5200 2.8279 -0.3079
NaCl+ sodium chloride cation B3LYP/6-31G* 1 2 2.5200 2.8279 -0.3079
AlCl- aluminum monochloride anion B3LYP/6-31G* 1 2 2.0481 2.3545 -0.3064
AlCl Aluminum monochloride B3LYP/6-31G* 1 2 2.0481 2.3545 -0.3064
AlCl+ aluminum monochloride cation B3LYP/6-31G* 1 2 2.0481 2.3545 -0.3064
MgCl- magnesium monochloride anion B3LYP/6-31G* 1 2 2.1372 2.4403 -0.3031
MgCl magnesium monochloride B3LYP/6-31G* 1 2 2.1372 2.4403 -0.3031
MgCl+ magnesium monochloride cation B3LYP/6-31G* 1 2 2.1372 2.4403 -0.3031
B2- Boron diatomic anion B3LYP/6-31G* 1 2 1.5239 1.8258 -0.3019
B2 Boron diatomic B3LYP/6-31G* 1 2 1.5239 1.8258 -0.3019
B2+ Boron diatomic cation B3LYP/6-31G* 1 2 1.5239 1.8258 -0.3019
PCl- phosphorus monochloride anion B3LYP/6-31G* 1 2 1.9371 2.2354 -0.2983
PCl phosphorus chloride B3LYP/6-31G* 1 2 1.9371 2.2354 -0.2983
PCl+ phosphorus monochloride cation B3LYP/6-31G* 1 2 1.9371 2.2354 -0.2983
CF- carbon monofluoride anion B3LYP/6-31G* 1 2 1.1691 1.4642 -0.2951
CF Fluoromethylidyne B3LYP/6-31G* 1 2 1.1691 1.4642 -0.2951
CF+ carbon monofluoride cation B3LYP/6-31G* 1 2 1.1691 1.4642 -0.2951
CCl3- Trichloromethyl anion B3LYP/6-31G* 1 2 1.6626 1.9539 -0.2913
CCl3 Trichloromethyl radical B3LYP/6-31G* 1 2 1.6626 1.9539 -0.2913
CCl3+ Trichloromethyl cation B3LYP/6-31G* 1 2 1.6626 1.9539 -0.2913
CCl3+ Trichloromethyl cation B3LYP/6-31G* 1 3 1.6626 1.9539 -0.2913
CCl3 Trichloromethyl radical B3LYP/6-31G* 1 4 1.6626 1.9539 -0.2913
CCl3 Trichloromethyl radical B3LYP/6-31G* 1 3 1.6626 1.9539 -0.2913
CCl3+ Trichloromethyl cation B3LYP/6-31G* 1 4 1.6626 1.9539 -0.2913
CCl3- Trichloromethyl anion B3LYP/6-31G* 1 3 1.6626 1.9539 -0.2913
CCl3- Trichloromethyl anion B3LYP/6-31G* 1 4 1.6626 1.9539 -0.2913
LiCl- lithium chloride anion B3LYP/6-31G* 1 2 2.1749 2.4613 -0.2864
LiCl lithium chloride B3LYP/6-31G* 1 2 2.1749 2.4613 -0.2864
LiCl+ lithium chloride cation B3LYP/6-31G* 1 2 2.1749 2.4613 -0.2864
CH3OO- methylperoxy anion B3LYP/6-31G* 2 3 1.2092 1.4873 -0.2781
CH3OO methylperoxy radical B3LYP/6-31G* 2 3 1.2092 1.4873 -0.2781
CH3OO+ methylperoxy cation B3LYP/6-31G* 2 3 1.2092 1.4873 -0.2781
FO- flourine oxide anion B3LYP/6-31G* 1 2 1.2423 1.5198 -0.2775
FO Oxygen monofluoride B3LYP/6-31G* 1 2 1.2423 1.5198 -0.2775
FO+ fluorine monoxide cation B3LYP/6-31G* 1 2 1.2423 1.5198 -0.2775
ClO- chlorine monoxide anion B3LYP/6-31G* 1 2 1.5046 1.7717 -0.2671
ClO Monochlorine monoxide B3LYP/6-31G* 1 2 1.5046 1.7717 -0.2671
ClO+ chlorine monoxide cation B3LYP/6-31G* 1 2 1.5046 1.7717 -0.2671
SiP- Silicon monophosphide anion B3LYP/6-31G* 1 2 1.9949 2.2617 -0.2668
SiP Silicon monophosphide B3LYP/6-31G* 1 2 1.9949 2.2617 -0.2668
SiP+ Silicon monophosphide cation B3LYP/6-31G* 1 2 1.9949 2.2617 -0.2668
SCl- sulfur monochloride anion B3LYP/6-31G* 1 2 1.9138 2.1785 -0.2646
SCl sulfur monochloride B3LYP/6-31G* 1 2 1.9138 2.1785 -0.2646
SCl+ sulfur monochloride cation B3LYP/6-31G* 1 2 1.9138 2.1785 -0.2646
SCl- sulfur monochloride anion B3LYP/6-31G* 1 2 1.9181 2.1785 -0.2604
SCl sulfur monochloride B3LYP/6-31G* 1 2 1.9181 2.1785 -0.2604
SCl+ sulfur monochloride cation B3LYP/6-31G* 1 2 1.9181 2.1785 -0.2604
ClO- chlorine monoxide anion B3LYP/6-31G* 1 2 1.5120 1.7717 -0.2597
ClO Monochlorine monoxide B3LYP/6-31G* 1 2 1.5120 1.7717 -0.2597
ClO+ chlorine monoxide cation B3LYP/6-31G* 1 2 1.5120 1.7717 -0.2597
SiP- Silicon monophosphide anion B3LYP/6-31G* 1 2 1.9949 2.2516 -0.2567
SiP Silicon monophosphide B3LYP/6-31G* 1 2 1.9949 2.2516 -0.2567
SiP+ Silicon monophosphide cation B3LYP/6-31G* 1 2 1.9949 2.2516 -0.2567
NCl- nitrogen monochloride anion B3LYP/6-31G* 1 2 1.6204 1.8733 -0.2529
NCl nitrogen monochloride B3LYP/6-31G* 1 2 1.6204 1.8733 -0.2529
NCl+ nitrogen monochloride cation B3LYP/6-31G* 1 2 1.6204 1.8733 -0.2529
MgH- magnesium monohydride anion B3LYP/6-31G* 1 2 1.6686 1.9190 -0.2504
MgH magnesium monohydride B3LYP/6-31G* 1 2 1.6686 1.9190 -0.2504
MgH+ magnesium monohydride cation B3LYP/6-31G* 1 2 1.6686 1.9190 -0.2504
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 2 1.3841 1.6296 -0.2455
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 2 1.3841 1.6296 -0.2455
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 2 1.3841 1.6296 -0.2455
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 4 1.3841 1.6296 -0.2455
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 4 1.3841 1.6296 -0.2455
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 3 1.3841 1.6296 -0.2455
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 4 1.3841 1.6296 -0.2455
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 3 1.3841 1.6296 -0.2455
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 3 1.3841 1.6296 -0.2455
CF2- Difluoromethylene anion B3LYP/6-31G* 1 3 1.2289 1.4682 -0.2393
CF2- Difluoromethylene anion B3LYP/6-31G* 1 2 1.2289 1.4682 -0.2393
CF2 Difluoromethylene B3LYP/6-31G* 1 3 1.2289 1.4682 -0.2393
CF2 Difluoromethylene B3LYP/6-31G* 1 2 1.2289 1.4682 -0.2393
CF2+ Difluoromethylene cation B3LYP/6-31G* 1 3 1.2289 1.4682 -0.2393
CF2+ Difluoromethylene cation B3LYP/6-31G* 1 2 1.2289 1.4682 -0.2393
SiP- Silicon monophosphide anion B3LYP/6-31G* 1 2 2.0237 2.2617 -0.2380
SiP Silicon monophosphide B3LYP/6-31G* 1 2 2.0237 2.2617 -0.2380
SiP+ Silicon monophosphide cation B3LYP/6-31G* 1 2 2.0237 2.2617 -0.2380
HCO- formyl anion B3LYP/6-31G* 1 2 1.0993 1.3327 -0.2334
HCO Formyl radical B3LYP/6-31G* 1 2 1.0993 1.3327 -0.2334
HCO+ Formyl cation B3LYP/6-31G* 1 2 1.0993 1.3327 -0.2334
HCS- Thioformyl anion B3LYP/6-31G* 1 3 1.4826 1.7146 -0.2320
HCS Thioformyl radical B3LYP/6-31G* 1 3 1.4826 1.7146 -0.2320
HCS+ Thioformyl cation B3LYP/6-31G* 1 3 1.4826 1.7146 -0.2320
O2- oxygen diatomic anion B3LYP/6-31G* 1 2 1.1214 1.3533 -0.2319
O2 Oxygen diatomic B3LYP/6-31G* 1 2 1.1214 1.3533 -0.2319
O2+ diatomic oxygen cation B3LYP/6-31G* 1 2 1.1214 1.3533 -0.2319
BeCl- beryllium monochloride anion B3LYP/6-31G* 1 2 1.8139 2.0445 -0.2307
BeCl beryllium chloride B3LYP/6-31G* 1 2 1.8139 2.0445 -0.2307
BeCl+ beryllium monochloride cation B3LYP/6-31G* 1 2 1.8139 2.0445 -0.2307
NaBr- sodium bromide anion B3LYP/6-31G* 1 2 2.6351 2.8633 -0.2282
NaBr Sodium Bromide B3LYP/6-31G* 1 2 2.6351 2.8633 -0.2282
NaBr+ sodium bromide cation B3LYP/6-31G* 1 2 2.6351 2.8633 -0.2282
SiP- Silicon monophosphide anion B3LYP/6-31G* 1 2 2.0237 2.2516 -0.2279
SiP Silicon monophosphide B3LYP/6-31G* 1 2 2.0237 2.2516 -0.2279
SiP+ Silicon monophosphide cation B3LYP/6-31G* 1 2 2.0237 2.2516 -0.2279
CCl3 Trichloromethyl radical B3LYP/6-31G* 1 3 1.7305 1.9539 -0.2234
CCl3 Trichloromethyl radical B3LYP/6-31G* 1 4 1.7305 1.9539 -0.2234
CCl3- Trichloromethyl anion B3LYP/6-31G* 1 3 1.7305 1.9539 -0.2234
CCl3- Trichloromethyl anion B3LYP/6-31G* 1 4 1.7305 1.9539 -0.2234
CCl3+ Trichloromethyl cation B3LYP/6-31G* 1 3 1.7305 1.9539 -0.2234
CCl3+ Trichloromethyl cation B3LYP/6-31G* 1 4 1.7305 1.9539 -0.2234
CCl3+ Trichloromethyl cation B3LYP/6-31G* 1 2 1.7305 1.9539 -0.2234
CCl3- Trichloromethyl anion B3LYP/6-31G* 1 2 1.7305 1.9539 -0.2234
CCl3 Trichloromethyl radical B3LYP/6-31G* 1 2 1.7305 1.9539 -0.2234
Be2+ Beryllium diatomic cation B3LYP/6-31G* 1 2 2.0066 2.2282 -0.2216
Be2- Beryllium dimer anion B3LYP/6-31G* 1 2 2.0066 2.2282 -0.2216
Be2 Beryllium diatomic B3LYP/6-31G* 1 2 2.0066 2.2282 -0.2216
Si2- silcon dimer anion B3LYP/6-31G* 1 2 2.0682 2.2865 -0.2184
Si2 Silicon diatomic B3LYP/6-31G* 1 2 2.0682 2.2865 -0.2184
Si2+ silcon dimer cation B3LYP/6-31G* 1 2 2.0682 2.2865 -0.2184
NCl- nitrogen monochloride anion B3LYP/6-31G* 1 2 1.6551 1.8733 -0.2183
NCl nitrogen monochloride B3LYP/6-31G* 1 2 1.6551 1.8733 -0.2183
NCl+ nitrogen monochloride cation B3LYP/6-31G* 1 2 1.6551 1.8733 -0.2183
Si2- silcon dimer anion B3LYP/6-31G* 1 2 2.2865 2.5032 -0.2167
Si2 Silicon diatomic B3LYP/6-31G* 1 2 2.2865 2.5032 -0.2167
Si2+ silcon dimer cation B3LYP/6-31G* 1 2 2.2865 2.5032 -0.2167
LiBr+ lithium bromide anion B3LYP/6-31G* 1 2 2.2911 2.5066 -0.2155
LiBr- lithium bromide cation B3LYP/6-31G* 1 2 2.2911 2.5066 -0.2155
LiBr Lithium Bromide B3LYP/6-31G* 1 2 2.2911 2.5066 -0.2155
C2H5 Ethyl radical B3LYP/6-31G* 1 3 1.1052 1.3199 -0.2148
C2H5+ Ethyl cation B3LYP/6-31G* 1 3 1.1052 1.3199 -0.2148
SF- sulfur monofluoride anion B3LYP/6-31G* 1 2 1.5426 1.7542 -0.2116
SF Monosulfur monofluoride B3LYP/6-31G* 1 2 1.5426 1.7542 -0.2116
SF+ sulfur monofluoride cation B3LYP/6-31G* 1 2 1.5426 1.7542 -0.2116
SF+ sulfur monofluoride cation B3LYP/6-31G* 1 2 1.5432 1.7542 -0.2110
SF Monosulfur monofluoride B3LYP/6-31G* 1 2 1.5432 1.7542 -0.2110
SF- sulfur monofluoride anion B3LYP/6-31G* 1 2 1.5432 1.7542 -0.2110
CCl2- dichloromethylene anion B3LYP/6-31G* 1 2 1.7525 1.9622 -0.2097
CCl2 dichloromethylene B3LYP/6-31G* 1 2 1.7525 1.9622 -0.2097
CCl2+ dichloromethylene cation B3LYP/6-31G* 1 2 1.7525 1.9622 -0.2097
CCl2- dichloromethylene anion B3LYP/6-31G* 1 3 1.7525 1.9622 -0.2097
CCl2 dichloromethylene B3LYP/6-31G* 1 3 1.7525 1.9622 -0.2097
CCl2+ dichloromethylene cation B3LYP/6-31G* 1 3 1.7525 1.9622 -0.2097
Al2- aluminum dimer anion B3LYP/6-31G* 1 2 3.0655 3.2743 -0.2088
Al2 Aluminum diatomic B3LYP/6-31G* 1 2 3.0655 3.2743 -0.2088
Al2+ aluminum dimer cation B3LYP/6-31G* 1 2 3.0655 3.2743 -0.2088
C2H3 vinyl B3LYP/6-31+G** 1 2 1.1036 1.3122 -0.2086
C2H3+ vinyl cation B3LYP/6-31+G** 1 2 1.1036 1.3122 -0.2086
B2- Boron diatomic anion B3LYP/6-31G* 1 2 1.6174 1.8258 -0.2084
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6174 1.8258 -0.2084
B2+ Boron diatomic cation B3LYP/6-31G* 1 2 1.6174 1.8258 -0.2084
C2H3 vinyl B3LYP/6-31G* 1 2 1.1036 1.3104 -0.2068
C2H3+ vinyl cation B3LYP/6-31G* 1 2 1.1036 1.3104 -0.2068
S2- sulfur dimer anion B3LYP/6-31G* 1 2 1.8443 2.0504 -0.2061
S2 Sulfur diatomic B3LYP/6-31G* 1 2 1.8443 2.0504 -0.2061
S2+ sulfur dimer cation B3LYP/6-31G* 1 2 1.8443 2.0504 -0.2061
NO- nitric oxide anion B3LYP/6-31G* 1 2 1.0730 1.2790 -0.2060
NO Nitric oxide B3LYP/6-31G* 1 2 1.0730 1.2790 -0.2060
NO+ nitric oxide cation B3LYP/6-31G* 1 2 1.0730 1.2790 -0.2060
C2H3 vinyl B3LYP/6-31G* 1 3 1.0833 1.2890 -0.2057
C2H3+ vinyl cation B3LYP/6-31G* 1 3 1.0833 1.2890 -0.2057
SeS+ selenium monosulfide cation B3LYP/6-31G* 1 2 1.9819 2.1865 -0.2046
SeS- selenium monosulfide anion B3LYP/6-31G* 1 2 1.9819 2.1865 -0.2046
SeS Selenium monosulfide B3LYP/6-31G* 1 2 1.9819 2.1865 -0.2046
HCO+ Formyl cation B3LYP/6-31G* 1 2 1.1284 1.3327 -0.2043
HCO Formyl radical B3LYP/6-31G* 1 2 1.1284 1.3327 -0.2043
HCO- formyl anion B3LYP/6-31G* 1 2 1.1284 1.3327 -0.2043
NF+ nitrogen monofluoirde cation B3LYP/6-31G* 1 2 1.3113 1.5149 -0.2036
NF nitrogen fluoride B3LYP/6-31G* 1 2 1.3113 1.5149 -0.2036
NF- nitrogen monofluorine anion B3LYP/6-31G* 1 2 1.3113 1.5149 -0.2036
NO- nitric oxide anion B3LYP/6-31G* 1 2 1.0730 1.2760 -0.2030
NO Nitric oxide B3LYP/6-31G* 1 2 1.0730 1.2760 -0.2030
NO+ nitric oxide cation B3LYP/6-31G* 1 2 1.0730 1.2760 -0.2030
MgCl- magnesium monochloride anion B3LYP/6-31G* 1 2 2.2378 2.4403 -0.2025
MgCl magnesium monochloride B3LYP/6-31G* 1 2 2.2378 2.4403 -0.2025
MgCl+ magnesium monochloride cation B3LYP/6-31G* 1 2 2.2378 2.4403 -0.2025
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 2 1.4281 1.6296 -0.2015
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 2 1.4281 1.6296 -0.2015
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 2 1.4281 1.6296 -0.2015
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 3 1.4281 1.6296 -0.2015
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 3 1.4281 1.6296 -0.2015
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 3 1.4281 1.6296 -0.2015
Be2+ Beryllium diatomic cation B3LYP/6-31G* 1 2 2.0066 2.2075 -0.2009
Be2 Beryllium diatomic B3LYP/6-31G* 1 2 2.0066 2.2075 -0.2009
Be2- Beryllium dimer anion B3LYP/6-31G* 1 2 2.0066 2.2075 -0.2009
NS Mononitrogen monosulfide B3LYP/6-31G* 1 2 1.4402 1.6399 -0.1996
NS+ nitrogen sulfide cation B3LYP/6-31G* 1 2 1.4402 1.6399 -0.1996
NS- nitrogen sulfide anion B3LYP/6-31G* 1 2 1.4402 1.6399 -0.1996
SiCl+ silicon monochloride cation B3LYP/6-31G* 1 2 2.1035 2.3023 -0.1988
SiCl Clorosilylidyne B3LYP/6-31G* 1 2 2.1035 2.3023 -0.1988
SiCl- silicon monochloride anion B3LYP/6-31G* 1 2 2.1035 2.3023 -0.1988
HNO+ Nitrosyl hydride cation B3LYP/6-31G* 2 3 1.1341 1.3305 -0.1964
HNO- Nitrosyl hydride anion B3LYP/6-31G* 2 3 1.1341 1.3305 -0.1964
HNO Nitrosyl hydride B3LYP/6-31G* 2 3 1.1341 1.3305 -0.1964
Se2- selenium dimer anion B3LYP/6-31G* 1 2 2.1134 2.3089 -0.1955
Se2 Selenium diatomic B3LYP/6-31G* 1 2 2.1134 2.3089 -0.1955
Se2+ selenium dimer cation B3LYP/6-31G* 1 2 2.1134 2.3089 -0.1955
PS- phosphorus monosulfide anion B3LYP/6-31G* 1 2 1.8416 2.0371 -0.1955
PS phosphorus sulfide B3LYP/6-31G* 1 2 1.8416 2.0371 -0.1955
PS+ phosphorus monosulfide cation B3LYP/6-31G* 1 2 1.8416 2.0371 -0.1955
B2- Boron diatomic anion B3LYP/6-31G* 1 2 1.6305 1.8258 -0.1953
B2+ Boron diatomic cation B3LYP/6-31G* 1 2 1.6305 1.8258 -0.1953
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6305 1.8258 -0.1953
HO2- Hydroperoxy anion B3LYP/6-31G* 1 2 1.3317 1.5265 -0.1948
HO2 Hydroperoxy radical B3LYP/6-31G* 1 2 1.3317 1.5265 -0.1948
HO2+ Hydroperoxy cation B3LYP/6-31G* 1 2 1.3317 1.5265 -0.1948
PS- phosphorus monosulfide anion B3LYP/6-31G* 1 2 1.8416 2.0341 -0.1924
PS phosphorus sulfide B3LYP/6-31G* 1 2 1.8416 2.0341 -0.1924
PS+ phosphorus monosulfide cation B3LYP/6-31G* 1 2 1.8416 2.0341 -0.1924
NF- nitrogen monofluorine anion B3LYP/6-31G* 1 2 1.3230 1.5149 -0.1919
NF nitrogen fluoride B3LYP/6-31G* 1 2 1.3230 1.5149 -0.1919
NF+ nitrogen monofluoirde cation B3LYP/6-31G* 1 2 1.3230 1.5149 -0.1919
BF- Boron monofluoride anion B3LYP/6-31G* 1 2 1.2221 1.4134 -0.1914
BF Boron monofluoride B3LYP/6-31G* 1 2 1.2221 1.4134 -0.1914
BF+ Boron monofluoride cation B3LYP/6-31G* 1 2 1.2221 1.4134 -0.1914
PCl phosphorus chloride B3LYP/6-31G* 1 2 2.0448 2.2354 -0.1907
PCl+ phosphorus monochloride cation B3LYP/6-31G* 1 2 2.0448 2.2354 -0.1907
PCl- phosphorus monochloride anion B3LYP/6-31G* 1 2 2.0448 2.2354 -0.1907
H2OH2O water dimer B3LYP/3-21G 1 3 1.7498 1.9379 -0.1881
B2+ Boron diatomic cation B3LYP/6-31G* 1 2 1.6404 1.8258 -0.1854
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6404 1.8258 -0.1854
B2- Boron diatomic anion B3LYP/6-31G* 1 2 1.6404 1.8258 -0.1854
PF- phosphorus monofluoride anion B3LYP/6-31G* 1 2 1.5393 1.7248 -0.1854
PF phosphorus monofluoride B3LYP/6-31G* 1 2 1.5393 1.7248 -0.1854
PF+ phosphorus monofluoride cation B3LYP/6-31G* 1 2 1.5393 1.7248 -0.1854
C2H3 vinyl B3LYP/6-31G* 1 2 1.1036 1.2890 -0.1854
C2H3+ vinyl cation B3LYP/6-31G* 1 2 1.1036 1.2890 -0.1854
SO- sulfur monoxide anion B3LYP/6-31G* 1 2 1.4451 1.6302 -0.1851
SO Sulfur monoxide B3LYP/6-31G* 1 2 1.4451 1.6302 -0.1851
SO+ sulfur monoxide cation B3LYP/6-31G* 1 2 1.4451 1.6302 -0.1851
AlCl Aluminum monochloride B3LYP/6-31G* 1 2 2.1727 2.3545 -0.1818
AlCl+ aluminum monochloride cation B3LYP/6-31G* 1 2 2.1727 2.3545 -0.1818
AlCl- aluminum monochloride anion B3LYP/6-31G* 1 2 2.1727 2.3545 -0.1818
CF- carbon monofluoride anion B3LYP/6-31G* 1 2 1.2867 1.4642 -0.1775
CF Fluoromethylidyne B3LYP/6-31G* 1 2 1.2867 1.4642 -0.1775
CF+ carbon monofluoride cation B3LYP/6-31G* 1 2 1.2867 1.4642 -0.1775
PCl- phosphorus monochloride anion B3LYP/6-31G* 1 2 2.0580 2.2354 -0.1774
PCl phosphorus chloride B3LYP/6-31G* 1 2 2.0580 2.2354 -0.1774
PCl+ phosphorus monochloride cation B3LYP/6-31G* 1 2 2.0580 2.2354 -0.1774
NS- nitrogen sulfide anion B3LYP/6-31G* 1 2 1.4402 1.6175 -0.1773
NS+ nitrogen sulfide cation B3LYP/6-31G* 1 2 1.4402 1.6175 -0.1773
NS Mononitrogen monosulfide B3LYP/6-31G* 1 2 1.4402 1.6175 -0.1773
BeH- berylium monohydride anion B3LYP/6-31G* 1 2 1.3234 1.5002 -0.1768
BeH beryllium monohydride B3LYP/6-31G* 1 2 1.3234 1.5002 -0.1768
BeH+ beryllium monohydride cation B3LYP/6-31G* 1 2 1.3234 1.5002 -0.1768
CSe- Carbon monoselenide anion B3LYP/6-31G* 1 2 1.6329 1.8089 -0.1760
CSe Carbon monoselenide B3LYP/6-31G* 1 2 1.6329 1.8089 -0.1760
CSe+ Carbon monoselenide cation B3LYP/6-31G* 1 2 1.6329 1.8089 -0.1760
Si2- silcon dimer anion B3LYP/6-31G* 1 2 2.1158 2.2865 -0.1707
Si2 Silicon diatomic B3LYP/6-31G* 1 2 2.1158 2.2865 -0.1707
Si2+ silcon dimer cation B3LYP/6-31G* 1 2 2.1158 2.2865 -0.1707
CS- carbon monosulfide anion B3LYP/6-31G* 1 2 1.4989 1.6693 -0.1704
CS carbon monosulfide B3LYP/6-31G* 1 2 1.4989 1.6693 -0.1704
CS+ carbon monosulfide cation B3LYP/6-31G* 1 2 1.4989 1.6693 -0.1704
C2H5 Ethyl radical B3LYP/6-31G* 1 2 1.3194 1.4895 -0.1701
C2H5+ Ethyl cation B3LYP/6-31G* 1 2 1.3194 1.4895 -0.1701
C2H5 Ethyl radical B3LYP/6-31+G** 1 2 1.3206 1.4903 -0.1697
C2H5+ Ethyl cation B3LYP/6-31+G** 1 2 1.3206 1.4903 -0.1697
SeO- selenium monoxide anion B3LYP/6-31G* 1 2 1.5983 1.7679 -0.1696
SeO Selenium monoxide B3LYP/6-31G* 1 2 1.5983 1.7679 -0.1696
SeO+ selenium monoxide cation B3LYP/6-31G* 1 2 1.5983 1.7679 -0.1696
C2H5 Ethyl radical B3LYP/6-31G* 1 2 1.3199 1.4895 -0.1696
C2H5+ Ethyl cation B3LYP/6-31G* 1 2 1.3199 1.4895 -0.1696
BeN- Beryllium mononitride anion B3LYP/6-31G* 1 2 1.4389 1.6066 -0.1677
BeN Beryllium mononitride B3LYP/6-31G* 1 2 1.4389 1.6066 -0.1677
BeN+ Beryllium mononitride cation B3LYP/6-31G* 1 2 1.4389 1.6066 -0.1677
FO- flourine oxide anion B3LYP/6-31G* 1 2 1.3544 1.5198 -0.1655
FO Oxygen monofluoride B3LYP/6-31G* 1 2 1.3544 1.5198 -0.1655
FO+ fluorine monoxide cation B3LYP/6-31G* 1 2 1.3544 1.5198 -0.1655
MgH- magnesium monohydride anion B3LYP/6-31G* 1 2 1.7549 1.9190 -0.1641
MgH magnesium monohydride B3LYP/6-31G* 1 2 1.7549 1.9190 -0.1641
MgH+ magnesium monohydride cation B3LYP/6-31G* 1 2 1.7549 1.9190 -0.1641
CH3OO- methylperoxy anion B3LYP/6-31G* 2 3 1.3232 1.4873 -0.1641
CH3OO methylperoxy radical B3LYP/6-31G* 2 3 1.3232 1.4873 -0.1641
CH3OO+ methylperoxy cation B3LYP/6-31G* 2 3 1.3232 1.4873 -0.1641
Li2O dilithium oxide B3LYP/6-31G* 1 2 1.6268 1.7824 -0.1556
Li2O+ dilithium oxide cation B3LYP/6-31G* 1 2 1.6268 1.7824 -0.1556
CF2+ Difluoromethylene cation B3LYP/6-31G* 1 2 1.3131 1.4682 -0.1551
CF2+ Difluoromethylene cation B3LYP/6-31G* 1 3 1.3131 1.4682 -0.1551
CF2 Difluoromethylene B3LYP/6-31G* 1 2 1.3131 1.4682 -0.1551
CF2 Difluoromethylene B3LYP/6-31G* 1 3 1.3131 1.4682 -0.1551
CF2- Difluoromethylene anion B3LYP/6-31G* 1 2 1.3131 1.4682 -0.1551
CF2- Difluoromethylene anion B3LYP/6-31G* 1 3 1.3131 1.4682 -0.1551
SCl- sulfur monochloride anion B3LYP/6-31G* 1 2 2.0235 2.1785 -0.1549
SCl sulfur monochloride B3LYP/6-31G* 1 2 2.0235 2.1785 -0.1549
SCl+ sulfur monochloride cation B3LYP/6-31G* 1 2 2.0235 2.1785 -0.1549
LiO lithium oxide B3LYP/6-31G* 1 2 1.6012 1.7549 -0.1537
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.6012 1.7549 -0.1537
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 1.6012 1.7549 -0.1537
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.2560 1.4097 -0.1536
C2- carbon diatomic anion B3LYP/6-31G* 1 2 1.2560 1.4097 -0.1536
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.2560 1.4097 -0.1536
NaH- sodium hydride anion B3LYP/6-31G* 1 2 1.8843 2.0373 -0.1530
NaH sodium hydride B3LYP/6-31G* 1 2 1.8843 2.0373 -0.1530
NaH+ sodium hydride cation B3LYP/6-31G* 1 2 1.8843 2.0373 -0.1530
ClO- chlorine monoxide anion B3LYP/6-31G* 1 2 1.6194 1.7717 -0.1523
ClO Monochlorine monoxide B3LYP/6-31G* 1 2 1.6194 1.7717 -0.1523
ClO+ chlorine monoxide cation B3LYP/6-31G* 1 2 1.6194 1.7717 -0.1523
BC- boron monocarbide anion B3LYP/6-31G* 1 2 1.3807 1.5328 -0.1521
BC boron monocarbide B3LYP/6-31G* 1 2 1.3807 1.5328 -0.1521
BC+ boron monocarbide cation B3LYP/6-31G* 1 2 1.3807 1.5328 -0.1521
AlH2- aluminum dihydride anion B3LYP/6-31G* 1 2 1.5570 1.7083 -0.1514
AlH2- aluminum dihydride anion B3LYP/6-31G* 1 3 1.5570 1.7083 -0.1514
AlH2 aluminum dihydride B3LYP/6-31G* 1 2 1.5570 1.7083 -0.1514
AlH2 aluminum dihydride B3LYP/6-31G* 1 3 1.5570 1.7083 -0.1514
AlH2+ aluminum dihydride cation B3LYP/6-31G* 1 2 1.5570 1.7083 -0.1514
AlH2+ aluminum dihydride cation B3LYP/6-31G* 1 3 1.5570 1.7083 -0.1514
BeH- berylium monohydride anion B3LYP/6-31G* 1 2 1.3494 1.5002 -0.1508
BeH beryllium monohydride B3LYP/6-31G* 1 2 1.3494 1.5002 -0.1508
BeH+ beryllium monohydride cation B3LYP/6-31G* 1 2 1.3494 1.5002 -0.1508
NaBr- sodium bromide anion B3LYP/6-31G* 1 2 2.4867 2.6351 -0.1483
NaBr Sodium Bromide B3LYP/6-31G* 1 2 2.4867 2.6351 -0.1483
NaBr+ sodium bromide cation B3LYP/6-31G* 1 2 2.4867 2.6351 -0.1483
CCl2- dichloromethylene anion B3LYP/6-31G* 1 3 1.6051 1.7526 -0.1476
CCl2 dichloromethylene B3LYP/6-31G* 1 3 1.6051 1.7526 -0.1476
CCl2+ dichloromethylene cation B3LYP/6-31G* 1 3 1.6051 1.7526 -0.1476
CCl2- dichloromethylene anion B3LYP/6-31G* 1 2 1.6051 1.7526 -0.1476
CCl2 dichloromethylene B3LYP/6-31G* 1 2 1.6051 1.7526 -0.1476
CCl2+ dichloromethylene cation B3LYP/6-31G* 1 2 1.6051 1.7526 -0.1476
SiF- silicon monofluoride anion B3LYP/6-31G* 1 2 1.5590 1.7055 -0.1465
SiF silicon monofluoride B3LYP/6-31G* 1 2 1.5590 1.7055 -0.1465
SiF+ silicon monofluoride cation B3LYP/6-31G* 1 2 1.5590 1.7055 -0.1465
HCN- Hydrogen cyanide anion B3LYP/6-31G* 1 2 1.0705 1.2151 -0.1447
HCN Hydrogen cyanide B3LYP/6-31G* 1 2 1.0705 1.2151 -0.1447
HCN+ hydrogen cyanide cation B3LYP/6-31G* 1 2 1.0705 1.2151 -0.1447
NaCl- sodium chloride anion B3LYP/6-31G* 1 2 2.3760 2.5200 -0.1439
NaCl Sodium Chloride B3LYP/6-31G* 1 2 2.3760 2.5200 -0.1439
NaCl+ sodium chloride cation B3LYP/6-31G* 1 2 2.3760 2.5200 -0.1439
CF2- Difluoromethylene anion B3LYP/6-31G* 1 2 1.3250 1.4682 -0.1432
CF2- Difluoromethylene anion B3LYP/6-31G* 1 3 1.3250 1.4682 -0.1432
CF2 Difluoromethylene B3LYP/6-31G* 1 2 1.3250 1.4682 -0.1432
CF2 Difluoromethylene B3LYP/6-31G* 1 3 1.3250 1.4682 -0.1432
CF2+ Difluoromethylene cation B3LYP/6-31G* 1 2 1.3250 1.4682 -0.1432
CF2+ Difluoromethylene cation B3LYP/6-31G* 1 3 1.3250 1.4682 -0.1432
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.2669 1.4097 -0.1427
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.2669 1.4097 -0.1427
C2- carbon diatomic anion B3LYP/6-31G* 1 2 1.2669 1.4097 -0.1427
NO2 Nitrogen dioxide B3LYP/6-31G* 1 2 1.1291 1.2715 -0.1424
NO2 Nitrogen dioxide B3LYP/6-31G* 1 3 1.1291 1.2715 -0.1424
NO2+ Nitrogen dioxide cation B3LYP/6-31G* 1 2 1.1291 1.2715 -0.1424
NO2+ Nitrogen dioxide cation B3LYP/6-31G* 1 3 1.1291 1.2715 -0.1424
NO2- Nitrogen dioxide anion B3LYP/6-31G* 1 2 1.1291 1.2715 -0.1424
NO2- Nitrogen dioxide anion B3LYP/6-31G* 1 3 1.1291 1.2715 -0.1424
CCl2- dichloromethylene anion B3LYP/6-31+G** 1 2 1.6048 1.7461 -0.1413
CCl2 dichloromethylene B3LYP/6-31+G** 1 2 1.6048 1.7461 -0.1413
CCl2+ dichloromethylene cation B3LYP/6-31+G** 1 2 1.6048 1.7461 -0.1413
CCl2- dichloromethylene anion B3LYP/6-31+G** 1 3 1.6048 1.7461 -0.1413
CCl2 dichloromethylene B3LYP/6-31+G** 1 3 1.6048 1.7461 -0.1413
CCl2+ dichloromethylene cation B3LYP/6-31+G** 1 3 1.6048 1.7461 -0.1413
BC- boron monocarbide anion B3LYP/6-31G* 1 2 1.3807 1.5220 -0.1413
BC boron monocarbide B3LYP/6-31G* 1 2 1.3807 1.5220 -0.1413
BC+ boron monocarbide cation B3LYP/6-31G* 1 2 1.3807 1.5220 -0.1413
H2O2+ Hydrogen peroxide cation B3LYP/6-31+G** 1 2 1.3157 1.4569 -0.1412
H2O2 Hydrogen peroxide B3LYP/6-31+G** 1 2 1.3157 1.4569 -0.1412
HCS- Thioformyl anion B3LYP/6-31G* 1 3 1.5739 1.7146 -0.1407
HCS Thioformyl radical B3LYP/6-31G* 1 3 1.5739 1.7146 -0.1407
HCS+ Thioformyl cation B3LYP/6-31G* 1 3 1.5739 1.7146 -0.1407
BF- Boron monofluoride anion B3LYP/6-31G* 1 2 1.2735 1.4134 -0.1399
BF Boron monofluoride B3LYP/6-31G* 1 2 1.2735 1.4134 -0.1399
BF+ Boron monofluoride cation B3LYP/6-31G* 1 2 1.2735 1.4134 -0.1399
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.6151 1.7549 -0.1398
LiO lithium oxide B3LYP/6-31G* 1 2 1.6151 1.7549 -0.1398
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 1.6151 1.7549 -0.1398
O2- oxygen diatomic anion B3LYP/6-31G* 1 2 1.2144 1.3533 -0.1388
O2 Oxygen diatomic B3LYP/6-31G* 1 2 1.2144 1.3533 -0.1388
O2+ diatomic oxygen cation B3LYP/6-31G* 1 2 1.2144 1.3533 -0.1388
H2O2 Hydrogen peroxide B3LYP/6-31G* 1 2 1.3171 1.4558 -0.1387
H2O2+ Hydrogen peroxide cation B3LYP/6-31G* 1 2 1.3171 1.4558 -0.1387
CCl- carbon monochloride anion B3LYP/6-31G* 1 2 1.5525 1.6908 -0.1383
CCl carbon monochloride B3LYP/6-31G* 1 2 1.5525 1.6908 -0.1383
CCl+ carbon monochloride cation B3LYP/6-31G* 1 2 1.5525 1.6908 -0.1383
HNS HNS B3LYP/6-31G* 1 2 1.5831 1.7213 -0.1382
HNS- HNS- B3LYP/6-31G* 1 2 1.5831 1.7213 -0.1382
NCl- nitrogen monochloride anion B3LYP/6-31G* 1 2 1.5178 1.6552 -0.1374
NCl nitrogen monochloride B3LYP/6-31G* 1 2 1.5178 1.6552 -0.1374
NCl+ nitrogen monochloride cation B3LYP/6-31G* 1 2 1.5178 1.6552 -0.1374
O3- Ozone anion B3LYP/6-31G* 1 3 1.2229 1.3598 -0.1369
O3 Ozone B3LYP/6-31G* 1 3 1.2229 1.3598 -0.1369
O3+ Ozone cation B3LYP/6-31G* 1 3 1.2229 1.3598 -0.1369
O3- Ozone anion B3LYP/6-31G* 1 2 1.2229 1.3598 -0.1369
O3 Ozone B3LYP/6-31G* 1 2 1.2229 1.3598 -0.1369
O3+ Ozone cation B3LYP/6-31G* 1 2 1.2229 1.3598 -0.1369
BCl- boron monochloride anion B3LYP/6-31G* 1 2 1.6082 1.7443 -0.1361
BCl boron monochloride B3LYP/6-31G* 1 2 1.6082 1.7443 -0.1361
BCl+ boron monochloride cation B3LYP/6-31G* 1 2 1.6082 1.7443 -0.1361
PO- phosphorus monoxide anion B3LYP/6-31G* 1 2 1.4401 1.5762 -0.1361
PO Phosphorus monoxide B3LYP/6-31G* 1 2 1.4401 1.5762 -0.1361
PO+ phosphorus monoxide cation B3LYP/6-31G* 1 2 1.4401 1.5762 -0.1361
CH3OO- methylperoxy anion B3LYP/6-31G* 1 2 1.3730 1.5087 -0.1357
CH3OO methylperoxy radical B3LYP/6-31G* 1 2 1.3730 1.5087 -0.1357
CH3OO+ methylperoxy cation B3LYP/6-31G* 1 2 1.3730 1.5087 -0.1357
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 3 1.2967 1.4277 -0.1310
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 3 1.2967 1.4277 -0.1310
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 3 1.2967 1.4277 -0.1310
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 2 1.2967 1.4277 -0.1310
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 2 1.2967 1.4277 -0.1310
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 2 1.2967 1.4277 -0.1310
BS- boron monosulfide anion B3LYP/6-31G* 1 2 1.5892 1.7201 -0.1309
BS boron sulfide B3LYP/6-31G* 1 2 1.5892 1.7201 -0.1309
BS+ boron monosulfide cation B3LYP/6-31G* 1 2 1.5892 1.7201 -0.1309
ZnCH2 Zinc methylene B3LYP/6-31G* 1 2 1.7899 1.9205 -0.1305
HNO2 Nitrous acid B3LYP/6-31+G** 2 3 1.2972 1.4260 -0.1288
HNO2+ nitrous acid cation B3LYP/6-31+G** 2 3 1.2972 1.4260 -0.1288
CSe- Carbon monoselenide anion B3LYP/6-31G* 1 2 1.6804 1.8089 -0.1285
CSe Carbon monoselenide B3LYP/6-31G* 1 2 1.6804 1.8089 -0.1285
CSe+ Carbon monoselenide cation B3LYP/6-31G* 1 2 1.6804 1.8089 -0.1285
HO2- Hydroperoxy anion B3LYP/6-31+G** 1 2 1.2056 1.3338 -0.1282
HO2 Hydroperoxy radical B3LYP/6-31+G** 1 2 1.2056 1.3338 -0.1282
HO2+ Hydroperoxy cation B3LYP/6-31+G** 1 2 1.2056 1.3338 -0.1282
NF+ nitrogen monofluoirde cation B3LYP/6-31G* 1 2 1.1969 1.3230 -0.1261
NF- nitrogen monofluorine anion B3LYP/6-31G* 1 2 1.1969 1.3230 -0.1261
NF nitrogen fluoride B3LYP/6-31G* 1 2 1.1969 1.3230 -0.1261
HO2- Hydroperoxy anion B3LYP/6-31G* 1 2 1.2058 1.3317 -0.1259
HO2 Hydroperoxy radical B3LYP/6-31G* 1 2 1.2058 1.3317 -0.1259
HO2+ Hydroperoxy cation B3LYP/6-31G* 1 2 1.2058 1.3317 -0.1259
SiS- silicon monosulfide anion B3LYP/6-31G* 1 2 1.9345 2.0602 -0.1256
SiS silicon monosulfide B3LYP/6-31G* 1 2 1.9345 2.0602 -0.1256
SiS+ silicon monosulfide cation B3LYP/6-31G* 1 2 1.9345 2.0602 -0.1256
SF- sulfur monofluoride anion B3LYP/6-31G* 1 2 1.6289 1.7542 -0.1253
SF Monosulfur monofluoride B3LYP/6-31G* 1 2 1.6289 1.7542 -0.1253
SF+ sulfur monofluoride cation B3LYP/6-31G* 1 2 1.6289 1.7542 -0.1253
NS- nitrogen sulfide anion B3LYP/6-31G* 1 2 1.5148 1.6399 -0.1251
NS Mononitrogen monosulfide B3LYP/6-31G* 1 2 1.5148 1.6399 -0.1251
NS+ nitrogen sulfide cation B3LYP/6-31G* 1 2 1.5148 1.6399 -0.1251
AlCl- aluminum monochloride anion B3LYP/6-31G* 1 2 2.0481 2.1724 -0.1243
AlCl+ aluminum monochloride cation B3LYP/6-31G* 1 2 2.0481 2.1724 -0.1243
AlCl Aluminum monochloride B3LYP/6-31G* 1 2 2.0481 2.1724 -0.1243
HCO- formyl anion B3LYP/6-31G* 1 3 1.1131 1.2373 -0.1242
HCO Formyl radical B3LYP/6-31G* 1 3 1.1131 1.2373 -0.1242
HCO+ Formyl cation B3LYP/6-31G* 1 3 1.1131 1.2373 -0.1242
SiCl Clorosilylidyne B3LYP/6-31G* 1 2 1.9797 2.1035 -0.1238
SiCl+ silicon monochloride cation B3LYP/6-31G* 1 2 1.9797 2.1035 -0.1238
SiCl- silicon monochloride anion B3LYP/6-31G* 1 2 1.9797 2.1035 -0.1238
BeN- Beryllium mononitride anion B3LYP/6-31G* 1 2 1.4389 1.5625 -0.1236
BeN Beryllium mononitride B3LYP/6-31G* 1 2 1.4389 1.5625 -0.1236
BeN+ Beryllium mononitride cation B3LYP/6-31G* 1 2 1.4389 1.5625 -0.1236
HNO- Nitrosyl hydride anion B3LYP/6-31G* 2 3 1.2072 1.3305 -0.1233
HNO Nitrosyl hydride B3LYP/6-31G* 2 3 1.2072 1.3305 -0.1233
HNO+ Nitrosyl hydride cation B3LYP/6-31G* 2 3 1.2072 1.3305 -0.1233
S2+ sulfur dimer cation B3LYP/6-31G* 1 2 1.9273 2.0504 -0.1231
S2 Sulfur diatomic B3LYP/6-31G* 1 2 1.9273 2.0504 -0.1231
S2- sulfur dimer anion B3LYP/6-31G* 1 2 1.9273 2.0504 -0.1231
HOCO Hydrocarboxyl radical B3LYP/6-31G* 1 2 1.2261 1.3491 -0.1231
HOCO+ Hydrocarboxyl cation B3LYP/6-31G* 1 2 1.2261 1.3491 -0.1231
SeS- selenium monosulfide anion B3LYP/6-31G* 1 2 2.0641 2.1865 -0.1224
SeS Selenium monosulfide B3LYP/6-31G* 1 2 2.0641 2.1865 -0.1224
SeS+ selenium monosulfide cation B3LYP/6-31G* 1 2 2.0641 2.1865 -0.1224
CS- carbon monosulfide anion B3LYP/6-31G* 1 2 1.5476 1.6693 -0.1217
CS carbon monosulfide B3LYP/6-31G* 1 2 1.5476 1.6693 -0.1217
CS+ carbon monosulfide cation B3LYP/6-31G* 1 2 1.5476 1.6693 -0.1217
LiBr Lithium Bromide B3LYP/6-31G* 1 2 2.1695 2.2910 -0.1215
LiBr- lithium bromide cation B3LYP/6-31G* 1 2 2.1695 2.2910 -0.1215
LiBr+ lithium bromide anion B3LYP/6-31G* 1 2 2.1695 2.2910 -0.1215
S2 Sulfur diatomic B3LYP/6-31G* 1 2 1.9294 2.0504 -0.1210
S2- sulfur dimer anion B3LYP/6-31G* 1 2 1.9294 2.0504 -0.1210
S2+ sulfur dimer cation B3LYP/6-31G* 1 2 1.9294 2.0504 -0.1210
PCl+ phosphorus monochloride cation B3LYP/6-31G* 1 2 1.9371 2.0580 -0.1209
PCl phosphorus chloride B3LYP/6-31G* 1 2 1.9371 2.0580 -0.1209
PCl- phosphorus monochloride anion B3LYP/6-31G* 1 2 1.9371 2.0580 -0.1209
LiCl- lithium chloride anion B3LYP/6-31G* 1 2 2.0543 2.1751 -0.1209
LiCl lithium chloride B3LYP/6-31G* 1 2 2.0543 2.1751 -0.1209
LiCl+ lithium chloride cation B3LYP/6-31G* 1 2 2.0543 2.1751 -0.1209
NaO- sodium oxide anion B3LYP/6-31G* 1 2 1.9220 2.0425 -0.1205
NaO sodium monoxide B3LYP/6-31G* 1 2 1.9220 2.0425 -0.1205
NaO+ sodium oxide cation B3LYP/6-31G* 1 2 1.9220 2.0425 -0.1205
CO- carbon monoxide anion B3LYP/6-31G* 1 2 1.1215 1.2418 -0.1203
CO Carbon monoxide B3LYP/6-31G* 1 2 1.1215 1.2418 -0.1203
CO+ carbon monoxide cation B3LYP/6-31G* 1 2 1.1215 1.2418 -0.1203
NO- nitric oxide anion B3LYP/6-31G* 1 2 1.1587 1.2790 -0.1203
NO Nitric oxide B3LYP/6-31G* 1 2 1.1587 1.2790 -0.1203
NO+ nitric oxide cation B3LYP/6-31G* 1 2 1.1587 1.2790 -0.1203
LiH- lithium hydride anion B3LYP/6-31G* 1 2 1.6214 1.7403 -0.1188
LiH+ lithium hydride cation B3LYP/6-31G* 1 2 1.6214 1.7403 -0.1188
LiH Lithium Hydride B3LYP/6-31G* 1 2 1.6214 1.7403 -0.1188
HCN- Hydrogen cyanide anion B3LYP/6-31G* 1 2 1.0966 1.2151 -0.1185
HCN Hydrogen cyanide B3LYP/6-31G* 1 2 1.0966 1.2151 -0.1185
HCN+ hydrogen cyanide cation B3LYP/6-31G* 1 2 1.0966 1.2151 -0.1185
Se2 Selenium diatomic B3LYP/6-31G* 1 2 2.1905 2.3089 -0.1184
Se2+ selenium dimer cation B3LYP/6-31G* 1 2 2.1905 2.3089 -0.1184
Se2- selenium dimer anion B3LYP/6-31G* 1 2 2.1905 2.3089 -0.1184
CH2OH Hydroxymethyl radical B3LYP/6-31+G** 1 2 1.2518 1.3701 -0.1183
CH2OH+ hydroxymethyl cation B3LYP/6-31+G** 1 2 1.2518 1.3701 -0.1183
CH2OH Hydroxymethyl radical B3LYP/6-31G* 1 2 1.2519 1.3701 -0.1182
CH2OH+ hydroxymethyl cation B3LYP/6-31G* 1 2 1.2519 1.3701 -0.1182
CF- carbon monofluoride anion B3LYP/6-31G* 1 2 1.1691 1.2867 -0.1176
CF Fluoromethylidyne B3LYP/6-31G* 1 2 1.1691 1.2867 -0.1176
CF+ carbon monofluoride cation B3LYP/6-31G* 1 2 1.1691 1.2867 -0.1176
NO- nitric oxide anion B3LYP/6-31G* 1 2 1.1587 1.2760 -0.1173
NO Nitric oxide B3LYP/6-31G* 1 2 1.1587 1.2760 -0.1173
NO+ nitric oxide cation B3LYP/6-31G* 1 2 1.1587 1.2760 -0.1173
B2- Boron diatomic anion B3LYP/6-31G* 1 2 1.5239 1.6404 -0.1165
B2 Boron diatomic B3LYP/6-31G* 1 2 1.5239 1.6404 -0.1165
B2+ Boron diatomic cation B3LYP/6-31G* 1 2 1.5239 1.6404 -0.1165
Se2- selenium dimer anion B3LYP/6-31G* 1 2 2.1935 2.3089 -0.1154
Se2 Selenium diatomic B3LYP/6-31G* 1 2 2.1935 2.3089 -0.1154
Se2+ selenium dimer cation B3LYP/6-31G* 1 2 2.1935 2.3089 -0.1154
ClO- chlorine monoxide anion B3LYP/6-31G* 1 2 1.5046 1.6194 -0.1148
ClO Monochlorine monoxide B3LYP/6-31G* 1 2 1.5046 1.6194 -0.1148
ClO+ chlorine monoxide cation B3LYP/6-31G* 1 2 1.5046 1.6194 -0.1148
CH3OO- methylperoxy anion B3LYP/6-31+G** 2 3 1.2087 1.3234 -0.1147
CH3OO methylperoxy radical B3LYP/6-31+G** 2 3 1.2087 1.3234 -0.1147
CH3OO+ methylperoxy cation B3LYP/6-31+G** 2 3 1.2087 1.3234 -0.1147
NF- nitrogen monofluorine anion B3LYP/6-31G* 1 2 1.1969 1.3114 -0.1145
NF+ nitrogen monofluoirde cation B3LYP/6-31G* 1 2 1.1969 1.3114 -0.1145
NF nitrogen fluoride B3LYP/6-31G* 1 2 1.1969 1.3114 -0.1145
PS- phosphorus monosulfide anion B3LYP/6-31G* 1 2 1.9227 2.0371 -0.1144
PS phosphorus sulfide B3LYP/6-31G* 1 2 1.9227 2.0371 -0.1144
PS+ phosphorus monosulfide cation B3LYP/6-31G* 1 2 1.9227 2.0371 -0.1144
CH3OO- methylperoxy anion B3LYP/6-31G* 2 3 1.2092 1.3232 -0.1140
CH3OO methylperoxy radical B3LYP/6-31G* 2 3 1.2092 1.3232 -0.1140
CH3OO+ methylperoxy cation B3LYP/6-31G* 2 3 1.2092 1.3232 -0.1140
H2O- water anion B3LYP/6-31G* 1 2 0.9687 1.0823 -0.1136
H2O Water B3LYP/6-31G* 1 2 0.9687 1.0823 -0.1136
H2O+ water cation B3LYP/6-31G* 1 2 0.9687 1.0823 -0.1136
H2O- water anion B3LYP/6-31G* 1 3 0.9687 1.0823 -0.1136
H2O Water B3LYP/6-31G* 1 3 0.9687 1.0823 -0.1136
H2O+ water cation B3LYP/6-31G* 1 3 0.9687 1.0823 -0.1136
C2H4- Ethylene anion B3LYP/6-31G* 1 2 1.3311 1.4446 -0.1135
C2H4 Ethylene B3LYP/6-31G* 1 2 1.3311 1.4446 -0.1135
C2H4+ Ethylene cation B3LYP/6-31G* 1 2 1.3311 1.4446 -0.1135
SO- sulfur monoxide anion B3LYP/6-31G* 1 2 1.5175 1.6302 -0.1127
SO Sulfur monoxide B3LYP/6-31G* 1 2 1.5175 1.6302 -0.1127
SO+ sulfur monoxide cation B3LYP/6-31G* 1 2 1.5175 1.6302 -0.1127
SO- sulfur monoxide anion B3LYP/6-31G* 1 2 1.5177 1.6302 -0.1125
SO Sulfur monoxide B3LYP/6-31G* 1 2 1.5177 1.6302 -0.1125
SO+ sulfur monoxide cation B3LYP/6-31G* 1 2 1.5177 1.6302 -0.1125
BC- boron monocarbide anion B3LYP/6-31G* 1 2 1.4206 1.5328 -0.1123
BC boron monocarbide B3LYP/6-31G* 1 2 1.4206 1.5328 -0.1123
BC+ boron monocarbide cation B3LYP/6-31G* 1 2 1.4206 1.5328 -0.1123
FO Oxygen monofluoride B3LYP/6-31G* 1 2 1.2423 1.3544 -0.1121
FO- flourine oxide anion B3LYP/6-31G* 1 2 1.2423 1.3544 -0.1121
FO+ fluorine monoxide cation B3LYP/6-31G* 1 2 1.2423 1.3544 -0.1121
BeN- Beryllium mononitride anion B3LYP/6-31G* 1 2 1.4951 1.6066 -0.1115
BeN Beryllium mononitride B3LYP/6-31G* 1 2 1.4951 1.6066 -0.1115
BeN+ Beryllium mononitride cation B3LYP/6-31G* 1 2 1.4951 1.6066 -0.1115
PS- phosphorus monosulfide anion B3LYP/6-31G* 1 2 1.9227 2.0341 -0.1113
PS phosphorus sulfide B3LYP/6-31G* 1 2 1.9227 2.0341 -0.1113
PS+ phosphorus monosulfide cation B3LYP/6-31G* 1 2 1.9227 2.0341 -0.1113
SCl- sulfur monochloride anion B3LYP/6-31G* 1 2 1.9138 2.0235 -0.1097
SCl sulfur monochloride B3LYP/6-31G* 1 2 1.9138 2.0235 -0.1097
SCl+ sulfur monochloride cation B3LYP/6-31G* 1 2 1.9138 2.0235 -0.1097
PF- phosphorus monofluoride anion B3LYP/6-31G* 1 2 1.6159 1.7248 -0.1088
PF phosphorus monofluoride B3LYP/6-31G* 1 2 1.6159 1.7248 -0.1088
PF+ phosphorus monofluoride cation B3LYP/6-31G* 1 2 1.6159 1.7248 -0.1088
SiS- silicon monosulfide anion B3LYP/6-31G* 1 2 1.9517 2.0602 -0.1085
SiS silicon monosulfide B3LYP/6-31G* 1 2 1.9517 2.0602 -0.1085
SiS+ silicon monosulfide cation B3LYP/6-31G* 1 2 1.9517 2.0602 -0.1085
Si2- silcon dimer anion B3LYP/6-311+G(3df,2p) 1 2 2.1588 2.2670 -0.1082
Si2 Silicon diatomic B3LYP/6-311+G(3df,2p) 1 2 2.1588 2.2670 -0.1082
Si2+ silcon dimer cation B3LYP/6-311+G(3df,2p) 1 2 2.1588 2.2670 -0.1082
PCl- phosphorus monochloride anion B3LYP/6-31G* 1 2 1.9371 2.0449 -0.1077
PCl phosphorus chloride B3LYP/6-31G* 1 2 1.9371 2.0449 -0.1077
PCl+ phosphorus monochloride cation B3LYP/6-31G* 1 2 1.9371 2.0449 -0.1077
ClO- chlorine monoxide anion B3LYP/6-31G* 1 2 1.5120 1.6194 -0.1074
ClO Monochlorine monoxide B3LYP/6-31G* 1 2 1.5120 1.6194 -0.1074
ClO+ chlorine monoxide cation B3LYP/6-31G* 1 2 1.5120 1.6194 -0.1074
MgS- magnesium sulfide anion B3LYP/6-31G* 1 2 2.1623 2.2695 -0.1072
MgS magnesium sulfide B3LYP/6-31G* 1 2 2.1623 2.2695 -0.1072
MgS+ magnesium sulfide cation B3LYP/6-31G* 1 2 2.1623 2.2695 -0.1072
PF- phosphorus monofluoride anion B3LYP/6-31G* 1 2 1.6181 1.7248 -0.1067
PF phosphorus monofluoride B3LYP/6-31G* 1 2 1.6181 1.7248 -0.1067
PF+ phosphorus monofluoride cation B3LYP/6-31G* 1 2 1.6181 1.7248 -0.1067
B2 Boron diatomic B3LYP/6-31G* 1 2 1.5239 1.6305 -0.1066
B2+ Boron diatomic cation B3LYP/6-31G* 1 2 1.5239 1.6305 -0.1066
B2- Boron diatomic anion B3LYP/6-31G* 1 2 1.5239 1.6305 -0.1066
BH- boron monohydride anion B3LYP/6-31G* 1 2 1.2060 1.3121 -0.1060
BH Boron monohydride B3LYP/6-31G* 1 2 1.2060 1.3121 -0.1060
BH+ boron monohydride cation B3LYP/6-31G* 1 2 1.2060 1.3121 -0.1060
SiN- silicon mononitride anion B3LYP/6-31G* 1 2 1.5775 1.6832 -0.1057
SiN Silicon nitride B3LYP/6-31G* 1 2 1.5775 1.6832 -0.1057
SiN+ silicon mononitride cation B3LYP/6-31G* 1 2 1.5775 1.6832 -0.1057
SCl- sulfur monochloride anion B3LYP/6-31G* 1 2 1.9181 2.0235 -0.1054
SCl sulfur monochloride B3LYP/6-31G* 1 2 1.9181 2.0235 -0.1054
SCl+ sulfur monochloride cation B3LYP/6-31G* 1 2 1.9181 2.0235 -0.1054
HOCO+ Hydrocarboxyl cation B3LYP/6-31G* 1 2 1.2261 1.3310 -0.1049
HOCO Hydrocarboxyl radical B3LYP/6-31G* 1 2 1.2261 1.3310 -0.1049
NF2 Difluoroamino radical B3LYP/6-31+G** 1 2 1.2598 1.3644 -0.1047
NF2 Difluoroamino radical B3LYP/6-31+G** 1 3 1.2598 1.3644 -0.1047
NF2+ Difluoroamino cation B3LYP/6-31+G** 1 2 1.2598 1.3644 -0.1047
NF2+ Difluoroamino cation B3LYP/6-31+G** 1 3 1.2598 1.3644 -0.1047
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 2 1.3177 1.4222 -0.1044
BF3 Borane, trifluoro- B3LYP/6-31G* 1 2 1.3177 1.4222 -0.1044
BF3+ boron trifluoride cation B3LYP/6-31G* 1 2 1.3177 1.4222 -0.1044
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 3 1.3177 1.4222 -0.1044
BF3 Borane, trifluoro- B3LYP/6-31G* 1 3 1.3177 1.4222 -0.1044
BF3+ boron trifluoride cation B3LYP/6-31G* 1 3 1.3177 1.4222 -0.1044
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 4 1.3177 1.4222 -0.1044
BF3 Borane, trifluoro- B3LYP/6-31G* 1 4 1.3177 1.4222 -0.1044
BF3+ boron trifluoride cation B3LYP/6-31G* 1 4 1.3177 1.4222 -0.1044
MgF- magnesium fluoride anion B3LYP/6-31G* 1 2 1.7040 1.8080 -0.1040
MgF Magnesium monofluoride B3LYP/6-31G* 1 2 1.7040 1.8080 -0.1040
MgF+ magnesium fluoride cation B3LYP/6-31G* 1 2 1.7040 1.8080 -0.1040
CO Carbon monoxide B3LYP/6-31G* 1 2 1.1379 1.2418 -0.1039
CO+ carbon monoxide cation B3LYP/6-31G* 1 2 1.1379 1.2418 -0.1039
CO- carbon monoxide anion B3LYP/6-31G* 1 2 1.1379 1.2418 -0.1039
SiCl3 trichlorosilyl radical B3LYP/6-31G* 1 2 1.9711 2.0746 -0.1035
SiCl3+ trichlorosilyl cation B3LYP/6-31G* 1 2 1.9711 2.0746 -0.1035
SiCl3+ trichlorosilyl cation B3LYP/6-31G* 1 3 1.9711 2.0746 -0.1035
SiCl3 trichlorosilyl radical B3LYP/6-31G* 1 3 1.9711 2.0746 -0.1035
SiCl3+ trichlorosilyl cation B3LYP/6-31G* 1 4 1.9711 2.0746 -0.1035
SiCl3 trichlorosilyl radical B3LYP/6-31G* 1 4 1.9711 2.0746 -0.1035
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 3 1.3188 1.4222 -0.1034
BF3 Borane, trifluoro- B3LYP/6-31G* 1 3 1.3188 1.4222 -0.1034
BF3+ boron trifluoride cation B3LYP/6-31G* 1 3 1.3188 1.4222 -0.1034
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 4 1.3188 1.4222 -0.1034
BF3 Borane, trifluoro- B3LYP/6-31G* 1 4 1.3188 1.4222 -0.1034
BF3+ boron trifluoride cation B3LYP/6-31G* 1 4 1.3188 1.4222 -0.1034
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 2 1.3188 1.4222 -0.1034
BF3 Borane, trifluoro- B3LYP/6-31G* 1 2 1.3188 1.4222 -0.1034
BF3+ boron trifluoride cation B3LYP/6-31G* 1 2 1.3188 1.4222 -0.1034
SeO- selenium monoxide anion B3LYP/6-31G* 1 2 1.6645 1.7679 -0.1034
SeO Selenium monoxide B3LYP/6-31G* 1 2 1.6645 1.7679 -0.1034
SeO+ selenium monoxide cation B3LYP/6-31G* 1 2 1.6645 1.7679 -0.1034
SeO- selenium monoxide anion B3LYP/6-31G* 1 2 1.6648 1.7679 -0.1032
SeO Selenium monoxide B3LYP/6-31G* 1 2 1.6648 1.7679 -0.1032
SeO+ selenium monoxide cation B3LYP/6-31G* 1 2 1.6648 1.7679 -0.1032
NCl- nitrogen monochloride anion B3LYP/6-31G* 1 2 1.5178 1.6205 -0.1027
NCl nitrogen monochloride B3LYP/6-31G* 1 2 1.5178 1.6205 -0.1027
NCl+ nitrogen monochloride cation B3LYP/6-31G* 1 2 1.5178 1.6205 -0.1027
NS+ nitrogen sulfide cation B3LYP/6-31G* 1 2 1.5148 1.6175 -0.1027
NS Mononitrogen monosulfide B3LYP/6-31G* 1 2 1.5148 1.6175 -0.1027
NS- nitrogen sulfide anion B3LYP/6-31G* 1 2 1.5148 1.6175 -0.1027
Cl2- chlorine diatomic anion B3LYP/6-31G* 1 2 1.9401 2.0420 -0.1019
Cl2 Chlorine diatomic B3LYP/6-31G* 1 2 1.9401 2.0420 -0.1019
Cl2+ chlorine diatomic cation B3LYP/6-31G* 1 2 1.9401 2.0420 -0.1019
H2CO- formaldehyde anion B3LYP/6-31G* 1 2 1.1998 1.3016 -0.1019
H2CO Formaldehyde B3LYP/6-31G* 1 2 1.1998 1.3016 -0.1019
H2CO+ formaldehyde cation B3LYP/6-31G* 1 2 1.1998 1.3016 -0.1019
AlF- Aluminum monofluoride anion B3LYP/6-31G* 1 2 1.6199 1.7213 -0.1015
AlF Aluminum monofluoride B3LYP/6-31G* 1 2 1.6199 1.7213 -0.1015
AlF+ Aluminum monofluoride cation B3LYP/6-31G* 1 2 1.6199 1.7213 -0.1015
BC- boron monocarbide anion B3LYP/6-31G* 1 2 1.4206 1.5220 -0.1014
BC boron monocarbide B3LYP/6-31G* 1 2 1.4206 1.5220 -0.1014
BC+ boron monocarbide cation B3LYP/6-31G* 1 2 1.4206 1.5220 -0.1014
NF2+ Difluoroamino cation B3LYP/6-31G* 1 3 1.2587 1.3596 -0.1009
NF2 Difluoroamino radical B3LYP/6-31G* 1 2 1.2587 1.3596 -0.1009
NF2 Difluoroamino radical B3LYP/6-31G* 1 3 1.2587 1.3596 -0.1009
NF2+ Difluoroamino cation B3LYP/6-31G* 1 2 1.2587 1.3596 -0.1009
AlH2+ aluminum dihydride cation B3LYP/6-31G* 1 3 1.6077 1.7083 -0.1007
AlH2+ aluminum dihydride cation B3LYP/6-31G* 1 2 1.6077 1.7083 -0.1007
AlH2 aluminum dihydride B3LYP/6-31G* 1 2 1.6077 1.7083 -0.1007
AlH2 aluminum dihydride B3LYP/6-31G* 1 3 1.6077 1.7083 -0.1007
AlH2- aluminum dihydride anion B3LYP/6-31G* 1 2 1.6077 1.7083 -0.1007
AlH2- aluminum dihydride anion B3LYP/6-31G* 1 3 1.6077 1.7083 -0.1007
MgCl- magnesium monochloride anion B3LYP/6-31G* 1 2 2.1372 2.2378 -0.1006
MgCl magnesium monochloride B3LYP/6-31G* 1 2 2.1372 2.2378 -0.1006
MgCl+ magnesium monochloride cation B3LYP/6-31G* 1 2 2.1372 2.2378 -0.1006
BC- boron monocarbide anion B3LYP/6-31G* 1 2 1.4323 1.5328 -0.1005
BC boron monocarbide B3LYP/6-31G* 1 2 1.4323 1.5328 -0.1005
BC+ boron monocarbide cation B3LYP/6-31G* 1 2 1.4323 1.5328 -0.1005
HF+ hydrogen fluoride cation B3LYP/6-31G* 1 2 0.9338 1.0335 -0.0998
HF- hydrogen fluoride anion B3LYP/6-31G* 1 2 0.9338 1.0335 -0.0998
HF Hydrogen fluoride B3LYP/6-31G* 1 2 0.9338 1.0335 -0.0998
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 2 1.3177 1.4175 -0.0997
BF3 Borane, trifluoro- B3LYP/6-31G* 1 2 1.3177 1.4175 -0.0997
BF3+ boron trifluoride cation B3LYP/6-31G* 1 2 1.3177 1.4175 -0.0997
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 3 1.3177 1.4175 -0.0997
BF3 Borane, trifluoro- B3LYP/6-31G* 1 3 1.3177 1.4175 -0.0997
BF3+ boron trifluoride cation B3LYP/6-31G* 1 3 1.3177 1.4175 -0.0997
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 4 1.3177 1.4175 -0.0997
BF3 Borane, trifluoro- B3LYP/6-31G* 1 4 1.3177 1.4175 -0.0997
BF3+ boron trifluoride cation B3LYP/6-31G* 1 4 1.3177 1.4175 -0.0997
ZnCH2 Zinc methylene B3LYP/6-31G* 1 2 1.7899 1.8895 -0.0996
BeO- Beryllium monoxide anion B3LYP/6-31G* 1 2 1.3279 1.4270 -0.0991
BeO beryllium oxide B3LYP/6-31G* 1 2 1.3279 1.4270 -0.0991
BeO+ Beryllium monoxide cation B3LYP/6-31G* 1 2 1.3279 1.4270 -0.0991
C2- carbon diatomic anion B3LYP/6-31G* 1 2 1.3107 1.4097 -0.0989
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.3107 1.4097 -0.0989
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.3107 1.4097 -0.0989
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 4 1.3188 1.4175 -0.0987
BF3 Borane, trifluoro- B3LYP/6-31G* 1 4 1.3188 1.4175 -0.0987
BF3+ boron trifluoride cation B3LYP/6-31G* 1 4 1.3188 1.4175 -0.0987
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 3 1.3188 1.4175 -0.0987
BF3 Borane, trifluoro- B3LYP/6-31G* 1 3 1.3188 1.4175 -0.0987
BF3+ boron trifluoride cation B3LYP/6-31G* 1 3 1.3188 1.4175 -0.0987
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 2 1.3188 1.4175 -0.0987
BF3 Borane, trifluoro- B3LYP/6-31G* 1 2 1.3188 1.4175 -0.0987
BF3+ boron trifluoride cation B3LYP/6-31G* 1 2 1.3188 1.4175 -0.0987
BS- boron monosulfide anion B3LYP/6-31G* 1 2 1.6217 1.7201 -0.0984
BS+ boron monosulfide cation B3LYP/6-31G* 1 2 1.6217 1.7201 -0.0984
BS boron sulfide B3LYP/6-31G* 1 2 1.6217 1.7201 -0.0984
MgO- magnesium oxide anion B3LYP/6-31G* 1 2 1.7440 1.8422 -0.0982
MgO magnesium oxide B3LYP/6-31G* 1 2 1.7440 1.8422 -0.0982
MgO+ magnesium oxide cation B3LYP/6-31G* 1 2 1.7440 1.8422 -0.0982
BeF- Beryllium monofluoride anion B3LYP/6-31G* 1 2 1.3278 1.4253 -0.0975
BeF Beryllium monofluoride B3LYP/6-31G* 1 2 1.3278 1.4253 -0.0975
BeF+ Beryllium monofluoride cation B3LYP/6-31G* 1 2 1.3278 1.4253 -0.0975
N2- nitrogen diatomic anion B3LYP/6-31G* 1 2 1.1055 1.2024 -0.0968
N2 Nitrogen diatomic B3LYP/6-31G* 1 2 1.1055 1.2024 -0.0968
N2+ diatomic nitrogen cation B3LYP/6-31G* 1 2 1.1055 1.2024 -0.0968
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 1.6012 1.6979 -0.0967
LiO lithium oxide B3LYP/6-31G* 1 2 1.6012 1.6979 -0.0967
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.6012 1.6979 -0.0967
P2+ phosphorus dimer cation B3LYP/6-31G* 1 2 1.9044 2.0007 -0.0963
P2- phosphorus dimer anion B3LYP/6-31G* 1 2 1.9044 2.0007 -0.0963
P2 Phosphorus diatomic B3LYP/6-31G* 1 2 1.9044 2.0007 -0.0963
BeS- Beryllium monosulfide anion B3LYP/6-31G* 1 2 1.7502 1.8465 -0.0962
BeS beryllium sulfide B3LYP/6-31G* 1 2 1.7502 1.8465 -0.0962
BeS+ Beryllium monosulfide cation B3LYP/6-31G* 1 2 1.7502 1.8465 -0.0962
CF2+ Difluoromethylene cation B3LYP/6-31G* 1 3 1.2289 1.3250 -0.0961
CF2+ Difluoromethylene cation B3LYP/6-31G* 1 2 1.2289 1.3250 -0.0961
CF2 Difluoromethylene B3LYP/6-31G* 1 3 1.2289 1.3250 -0.0961
CF2 Difluoromethylene B3LYP/6-31G* 1 2 1.2289 1.3250 -0.0961
CF2- Difluoromethylene anion B3LYP/6-31G* 1 3 1.2289 1.3250 -0.0961
CF2- Difluoromethylene anion B3LYP/6-31G* 1 2 1.2289 1.3250 -0.0961
O3- Ozone anion B3LYP/6-31G* 1 3 1.2643 1.3598 -0.0955
O3 Ozone B3LYP/6-31G* 1 3 1.2643 1.3598 -0.0955
O3+ Ozone cation B3LYP/6-31G* 1 3 1.2643 1.3598 -0.0955
O3- Ozone anion B3LYP/6-31G* 1 2 1.2643 1.3598 -0.0955
O3 Ozone B3LYP/6-31G* 1 2 1.2643 1.3598 -0.0955
O3+ Ozone cation B3LYP/6-31G* 1 2 1.2643 1.3598 -0.0955
H2CO Formaldehyde B3LYP/6-31G* 1 2 1.2064 1.3016 -0.0952
H2CO+ formaldehyde cation B3LYP/6-31G* 1 2 1.2064 1.3016 -0.0952
H2CO- formaldehyde anion B3LYP/6-31G* 1 2 1.2064 1.3016 -0.0952
AlS- aluminum monosulfide anion B3LYP/6-31G* 1 2 2.0209 2.1155 -0.0946
AlS Aluminum sulfide B3LYP/6-31G* 1 2 2.0209 2.1155 -0.0946
AlS+ aluminum monosulfide cation B3LYP/6-31G* 1 2 2.0209 2.1155 -0.0946
O2- oxygen diatomic anion B3LYP/6-31G* 1 2 1.1214 1.2144 -0.0930
O2 Oxygen diatomic B3LYP/6-31G* 1 2 1.1214 1.2144 -0.0930
O2+ diatomic oxygen cation B3LYP/6-31G* 1 2 1.1214 1.2144 -0.0930
F2- flourine diatomic anion B3LYP/6-31G* 1 2 1.3100 1.4030 -0.0930
F2 Fluorine diatomic B3LYP/6-31G* 1 2 1.3100 1.4030 -0.0930
F2+ flourine diatomic cation B3LYP/6-31G* 1 2 1.3100 1.4030 -0.0930
ClF- clorine monofluoride anion B3LYP/6-31G* 1 2 1.5728 1.6643 -0.0915
ClF Chlorine monofluoride B3LYP/6-31G* 1 2 1.5728 1.6643 -0.0915
ClF+ clorine monofluoride cation B3LYP/6-31G* 1 2 1.5728 1.6643 -0.0915
HCS- Thioformyl anion B3LYP/6-31G* 1 3 1.4826 1.5739 -0.0913
HCS Thioformyl radical B3LYP/6-31G* 1 3 1.4826 1.5739 -0.0913
HCS+ Thioformyl cation B3LYP/6-31G* 1 3 1.4826 1.5739 -0.0913
C2HF3 Trifluoroethylene B3LYP/6-31G* 1 2 1.3267 1.4180 -0.0913
C2HF3+ Trifluoroethylene cation B3LYP/6-31G* 1 2 1.3267 1.4180 -0.0913
SiN Silicon nitride B3LYP/6-31G* 1 2 1.5925 1.6832 -0.0907
SiN- silicon mononitride anion B3LYP/6-31G* 1 2 1.5925 1.6832 -0.0907
SiN+ silicon mononitride cation B3LYP/6-31G* 1 2 1.5925 1.6832 -0.0907
BC- boron monocarbide anion B3LYP/6-31G* 1 2 1.4323 1.5220 -0.0897
BC boron monocarbide B3LYP/6-31G* 1 2 1.4323 1.5220 -0.0897
BC+ boron monocarbide cation B3LYP/6-31G* 1 2 1.4323 1.5220 -0.0897
P2 Phosphorus diatomic B3LYP/6-31G* 1 2 1.9044 1.9937 -0.0894
P2- phosphorus dimer anion B3LYP/6-31G* 1 2 1.9044 1.9937 -0.0894
P2+ phosphorus dimer cation B3LYP/6-31G* 1 2 1.9044 1.9937 -0.0894
AlH+ aluminum monohydride cation B3LYP/6-31G* 1 2 1.6311 1.7200 -0.0888
AlH- aluminum monohydride anion B3LYP/6-31G* 1 2 1.6311 1.7200 -0.0888
AlH aluminum monohydride B3LYP/6-31G* 1 2 1.6311 1.7200 -0.0888
SO2- Sulfur dioxide anion B3LYP/6-31G* 1 3 1.4555 1.5443 -0.0888
SO2 Sulfur dioxide B3LYP/6-31G* 1 3 1.4555 1.5443 -0.0888
SO2+ Sulfur dioxide cation B3LYP/6-31G* 1 3 1.4555 1.5443 -0.0888
SO2- Sulfur dioxide anion B3LYP/6-31G* 1 2 1.4555 1.5443 -0.0888
SO2 Sulfur dioxide B3LYP/6-31G* 1 2 1.4555 1.5443 -0.0888
SO2+ Sulfur dioxide cation B3LYP/6-31G* 1 2 1.4555 1.5443 -0.0888
BeCl- beryllium monochloride anion B3LYP/6-31G* 1 2 1.7252 1.8139 -0.0887
BeCl beryllium chloride B3LYP/6-31G* 1 2 1.7252 1.8139 -0.0887
BeCl+ beryllium monochloride cation B3LYP/6-31G* 1 2 1.7252 1.8139 -0.0887
S3 Sulfur trimer B3LYP/6-31G* 1 3 1.9518 2.0393 -0.0875
S3 Sulfur trimer B3LYP/6-31G* 1 2 1.9518 2.0393 -0.0875
S3- Sulfur trimer anion B3LYP/6-31G* 1 3 1.9518 2.0393 -0.0875
S3- Sulfur trimer anion B3LYP/6-31G* 1 2 1.9518 2.0393 -0.0875
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 2 1.2967 1.3840 -0.0873
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 2 1.2967 1.3840 -0.0873
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 2 1.2967 1.3840 -0.0873
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 4 1.2967 1.3840 -0.0873
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 3 1.2967 1.3840 -0.0873
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 3 1.2967 1.3840 -0.0873
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 4 1.2967 1.3840 -0.0873
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 3 1.2967 1.3840 -0.0873
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 4 1.2967 1.3840 -0.0873
SF+ sulfur monofluoride cation B3LYP/6-31G* 1 2 1.5426 1.6289 -0.0863
SF Monosulfur monofluoride B3LYP/6-31G* 1 2 1.5426 1.6289 -0.0863
SF- sulfur monofluoride anion B3LYP/6-31G* 1 2 1.5426 1.6289 -0.0863
MgH- magnesium monohydride anion B3LYP/6-31G* 1 2 1.6686 1.7549 -0.0863
MgH magnesium monohydride B3LYP/6-31G* 1 2 1.6686 1.7549 -0.0863
MgH+ magnesium monohydride cation B3LYP/6-31G* 1 2 1.6686 1.7549 -0.0863
SF2- sulfur difluoride anion B3LYP/6-31+G** 1 2 1.5508 1.6369 -0.0861
SF2 sulfur difluoride B3LYP/6-31+G** 1 2 1.5508 1.6369 -0.0861
SF2+ sulfur difluoride cation B3LYP/6-31+G** 1 2 1.5508 1.6369 -0.0861
SF2- sulfur difluoride anion B3LYP/6-31+G** 1 3 1.5508 1.6369 -0.0861
SF2 sulfur difluoride B3LYP/6-31+G** 1 3 1.5508 1.6369 -0.0861
SF2+ sulfur difluoride cation B3LYP/6-31+G** 1 3 1.5508 1.6369 -0.0861
NO- nitric oxide anion B3LYP/6-31G* 1 2 1.0730 1.1587 -0.0857
NO Nitric oxide B3LYP/6-31G* 1 2 1.0730 1.1587 -0.0857
NO+ nitric oxide cation B3LYP/6-31G* 1 2 1.0730 1.1587 -0.0857
CF2- Difluoromethylene anion B3LYP/6-31+G** 1 2 1.2295 1.3152 -0.0857
CF2- Difluoromethylene anion B3LYP/6-31+G** 1 3 1.2295 1.3152 -0.0857
CF2 Difluoromethylene B3LYP/6-31+G** 1 2 1.2295 1.3152 -0.0857
CF2 Difluoromethylene B3LYP/6-31+G** 1 3 1.2295 1.3152 -0.0857
CF2+ Difluoromethylene cation B3LYP/6-31+G** 1 2 1.2295 1.3152 -0.0857
CF2+ Difluoromethylene cation B3LYP/6-31+G** 1 3 1.2295 1.3152 -0.0857
SF- sulfur monofluoride anion B3LYP/6-31G* 1 2 1.5432 1.6289 -0.0857
SF Monosulfur monofluoride B3LYP/6-31G* 1 2 1.5432 1.6289 -0.0857
SF+ sulfur monofluoride cation B3LYP/6-31G* 1 2 1.5432 1.6289 -0.0857
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.3242 1.4097 -0.0855
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.3242 1.4097 -0.0855
C2- carbon diatomic anion B3LYP/6-31G* 1 2 1.3242 1.4097 -0.0855
N2- nitrogen diatomic anion B3LYP/6-31G* 1 2 1.1169 1.2024 -0.0855
N2 Nitrogen diatomic B3LYP/6-31G* 1 2 1.1169 1.2024 -0.0855
N2+ diatomic nitrogen cation B3LYP/6-31G* 1 2 1.1169 1.2024 -0.0855
S2+ sulfur dimer cation B3LYP/6-31G* 1 2 1.8443 1.9295 -0.0852
S2 Sulfur diatomic B3LYP/6-31G* 1 2 1.8443 1.9295 -0.0852
S2- sulfur dimer anion B3LYP/6-31G* 1 2 1.8443 1.9295 -0.0852
AlN- aluminum mononitride anion B3LYP/6-31G* 1 2 1.6831 1.7677 -0.0845
AlN Aluminum nitride B3LYP/6-31G* 1 2 1.6831 1.7677 -0.0845
AlN+ aluminum mononitride cation B3LYP/6-31G* 1 2 1.6831 1.7677 -0.0845
PN Phosphorus mononitride B3LYP/6-31G* 1 2 1.4880 1.5724 -0.0844
PN+ phosphorus nitride cation B3LYP/6-31G* 1 2 1.4880 1.5724 -0.0844
PN- phosphorus nitride anion B3LYP/6-31G* 1 2 1.4880 1.5724 -0.0844
CF2+ Difluoromethylene cation B3LYP/6-31G* 1 3 1.2289 1.3131 -0.0842
CF2+ Difluoromethylene cation B3LYP/6-31G* 1 2 1.2289 1.3131 -0.0842
CF2 Difluoromethylene B3LYP/6-31G* 1 3 1.2289 1.3131 -0.0842
CF2 Difluoromethylene B3LYP/6-31G* 1 2 1.2289 1.3131 -0.0842
CF2- Difluoromethylene anion B3LYP/6-31G* 1 3 1.2289 1.3131 -0.0842
CF2- Difluoromethylene anion B3LYP/6-31G* 1 2 1.2289 1.3131 -0.0842
CH- methylidyne anion B3LYP/6-31G* 1 2 1.0948 1.1787 -0.0839
CH Methylidyne B3LYP/6-31G* 1 2 1.0948 1.1787 -0.0839
CH+ Methylidyne cation B3LYP/6-31G* 1 2 1.0948 1.1787 -0.0839
CO2- Carbon dioxide anion B3LYP/6-31G* 1 2 1.1692 1.2523 -0.0832
CO2 Carbon dioxide B3LYP/6-31G* 1 2 1.1692 1.2523 -0.0832
CO2+ Carbon dioxide cation B3LYP/6-31G* 1 2 1.1692 1.2523 -0.0832
CO2- Carbon dioxide anion B3LYP/6-31G* 1 3 1.1692 1.2523 -0.0832
CO2 Carbon dioxide B3LYP/6-31G* 1 3 1.1692 1.2523 -0.0832
CO2+ Carbon dioxide cation B3LYP/6-31G* 1 3 1.1692 1.2523 -0.0832
S2+ sulfur dimer cation B3LYP/6-31G* 1 2 1.8443 1.9273 -0.0830
S2- sulfur dimer anion B3LYP/6-31G* 1 2 1.8443 1.9273 -0.0830
S2 Sulfur diatomic B3LYP/6-31G* 1 2 1.8443 1.9273 -0.0830
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 2 1.4533 1.5363 -0.0830
SO3 Sulfur trioxide B3LYP/6-31G* 1 2 1.4533 1.5363 -0.0830
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 2 1.4533 1.5363 -0.0830
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 4 1.4533 1.5363 -0.0830
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 3 1.4533 1.5363 -0.0830
SO3 Sulfur trioxide B3LYP/6-31G* 1 3 1.4533 1.5363 -0.0830
SO3 Sulfur trioxide B3LYP/6-31G* 1 4 1.4533 1.5363 -0.0830
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 3 1.4533 1.5363 -0.0830
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 4 1.4533 1.5363 -0.0830
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.6151 1.6979 -0.0828
LiO lithium oxide B3LYP/6-31G* 1 2 1.6151 1.6979 -0.0828
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 1.6151 1.6979 -0.0828
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 3 1.5662 1.6482 -0.0820
AlH3 aluminum trihydride B3LYP/6-31G* 1 3 1.5662 1.6482 -0.0820
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 3 1.5662 1.6482 -0.0820
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 4 1.5662 1.6482 -0.0820
AlH3 aluminum trihydride B3LYP/6-31G* 1 4 1.5662 1.6482 -0.0820
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 4 1.5662 1.6482 -0.0820
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 2 1.4548 1.5363 -0.0814
SO3 Sulfur trioxide B3LYP/6-31G* 1 2 1.4548 1.5363 -0.0814
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 2 1.4548 1.5363 -0.0814
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 4 1.4548 1.5363 -0.0814
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 3 1.4548 1.5363 -0.0814
SO3 Sulfur trioxide B3LYP/6-31G* 1 3 1.4548 1.5363 -0.0814
SO3 Sulfur trioxide B3LYP/6-31G* 1 4 1.4548 1.5363 -0.0814
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 4 1.4548 1.5363 -0.0814
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 3 1.4548 1.5363 -0.0814
PS- phosphorus monosulfide anion B3LYP/6-31G* 1 2 1.8416 1.9227 -0.0811
PS phosphorus sulfide B3LYP/6-31G* 1 2 1.8416 1.9227 -0.0811
PS+ phosphorus monosulfide cation B3LYP/6-31G* 1 2 1.8416 1.9227 -0.0811
NNH Dinitrogen monohydride B3LYP/6-31G* 1 2 1.0994 1.1801 -0.0807
NNH+ Dinitrogen monohydride cation B3LYP/6-31G* 1 2 1.0994 1.1801 -0.0807
SO2- Sulfur dioxide anion B3LYP/6-31G* 1 3 1.4638 1.5443 -0.0805
SO2 Sulfur dioxide B3LYP/6-31G* 1 3 1.4638 1.5443 -0.0805
SO2+ Sulfur dioxide cation B3LYP/6-31G* 1 3 1.4638 1.5443 -0.0805
SO2- Sulfur dioxide anion B3LYP/6-31G* 1 2 1.4638 1.5443 -0.0805
SO2 Sulfur dioxide B3LYP/6-31G* 1 2 1.4638 1.5443 -0.0805
SO2+ Sulfur dioxide cation B3LYP/6-31G* 1 2 1.4638 1.5443 -0.0805
Se2+ selenium dimer cation B3LYP/6-31G* 1 2 2.1134 2.1938 -0.0803
Se2- selenium dimer anion B3LYP/6-31G* 1 2 2.1134 2.1938 -0.0803
Se2 Selenium diatomic B3LYP/6-31G* 1 2 2.1134 2.1938 -0.0803
SiH3- silyl anion B3LYP/6-31G* 1 2 1.4725 1.5521 -0.0796
SiH3 silyl B3LYP/6-31G* 1 2 1.4725 1.5521 -0.0796
SiH3+ silyl cation B3LYP/6-31G* 1 2 1.4725 1.5521 -0.0796
SiH3+ silyl cation B3LYP/6-31G* 1 4 1.4725 1.5521 -0.0796
SiH3+ silyl cation B3LYP/6-31G* 1 3 1.4725 1.5521 -0.0796
SiH3 silyl B3LYP/6-31G* 1 3 1.4725 1.5521 -0.0796
SiH3 silyl B3LYP/6-31G* 1 4 1.4725 1.5521 -0.0796
SiH3- silyl anion B3LYP/6-31G* 1 4 1.4725 1.5521 -0.0796
SiH3- silyl anion B3LYP/6-31G* 1 3 1.4725 1.5521 -0.0796
SiF- silicon monofluoride anion B3LYP/6-31G* 1 2 1.6261 1.7055 -0.0794
SiF silicon monofluoride B3LYP/6-31G* 1 2 1.6261 1.7055 -0.0794
SiF+ silicon monofluoride cation B3LYP/6-31G* 1 2 1.6261 1.7055 -0.0794
SF2- sulfur difluoride anion B3LYP/6-31G* 1 2 1.5457 1.6250 -0.0793
SF2 sulfur difluoride B3LYP/6-31G* 1 2 1.5457 1.6250 -0.0793
SF2+ sulfur difluoride cation B3LYP/6-31G* 1 2 1.5457 1.6250 -0.0793
SF2- sulfur difluoride anion B3LYP/6-31G* 1 3 1.5457 1.6250 -0.0793
SF2 sulfur difluoride B3LYP/6-31G* 1 3 1.5457 1.6250 -0.0793
SF2+ sulfur difluoride cation B3LYP/6-31G* 1 3 1.5457 1.6250 -0.0793
CH3CO+ acetyl cation B3LYP/6-31+G** 1 2 1.4324 1.5117 -0.0793
CH3CO- Acetyl anion B3LYP/6-31+G** 1 2 1.4324 1.5117 -0.0793
CH3CO Acetyl radical B3LYP/6-31+G** 1 2 1.4324 1.5117 -0.0793
PF- phosphorus monofluoride anion B3LYP/6-31G* 1 2 1.5393 1.6181 -0.0788
PF phosphorus monofluoride B3LYP/6-31G* 1 2 1.5393 1.6181 -0.0788
PF+ phosphorus monofluoride cation B3LYP/6-31G* 1 2 1.5393 1.6181 -0.0788
PO- phosphorus monoxide anion B3LYP/6-31G* 1 2 1.4984 1.5762 -0.0778
PO Phosphorus monoxide B3LYP/6-31G* 1 2 1.4984 1.5762 -0.0778
PO+ phosphorus monoxide cation B3LYP/6-31G* 1 2 1.4984 1.5762 -0.0778
PN Phosphorus mononitride B3LYP/6-31G* 1 2 1.4947 1.5724 -0.0777
PN+ phosphorus nitride cation B3LYP/6-31G* 1 2 1.4947 1.5724 -0.0777
PN- phosphorus nitride anion B3LYP/6-31G* 1 2 1.4947 1.5724 -0.0777
MgS+ magnesium sulfide cation B3LYP/6-31G* 1 2 2.1623 2.2396 -0.0773
MgS magnesium sulfide B3LYP/6-31G* 1 2 2.1623 2.2396 -0.0773
MgS- magnesium sulfide anion B3LYP/6-31G* 1 2 2.1623 2.2396 -0.0773
SiC- silicon monocarbide anion B3LYP/6-31G* 1 2 1.6487 1.7255 -0.0769
SiC silicon monocarbide B3LYP/6-31G* 1 2 1.6487 1.7255 -0.0769
SiC+ silicon monocarbide cation B3LYP/6-31G* 1 2 1.6487 1.7255 -0.0769
BeS- Beryllium monosulfide anion B3LYP/6-31G* 1 2 1.7502 1.8267 -0.0764
BeS beryllium sulfide B3LYP/6-31G* 1 2 1.7502 1.8267 -0.0764
BeS+ Beryllium monosulfide cation B3LYP/6-31G* 1 2 1.7502 1.8267 -0.0764
PF- phosphorus monofluoride anion B3LYP/6-31G* 1 2 1.5393 1.6156 -0.0763
PF phosphorus monofluoride B3LYP/6-31G* 1 2 1.5393 1.6156 -0.0763
PF+ phosphorus monofluoride cation B3LYP/6-31G* 1 2 1.5393 1.6156 -0.0763
CP- carbon monophosphide anion B3LYP/6-31G* 1 2 1.5568 1.6324 -0.0755
CP Carbon monophosphide B3LYP/6-31G* 1 2 1.5568 1.6324 -0.0755
CP+ carbon monophosphide cation B3LYP/6-31G* 1 2 1.5568 1.6324 -0.0755
NS- nitrogen sulfide anion B3LYP/6-31G* 1 2 1.4402 1.5148 -0.0746
NS Mononitrogen monosulfide B3LYP/6-31G* 1 2 1.4402 1.5148 -0.0746
NS+ nitrogen sulfide cation B3LYP/6-31G* 1 2 1.4402 1.5148 -0.0746
CH2 Methylene B3LYP/6-31G* 1 3 1.0821 1.1563 -0.0742
CH2+ methylene cation B3LYP/6-31G* 1 2 1.0821 1.1563 -0.0742
CH2+ methylene cation B3LYP/6-31G* 1 3 1.0821 1.1563 -0.0742
CH2- methylene anion B3LYP/6-31G* 1 2 1.0821 1.1563 -0.0742
CH2- methylene anion B3LYP/6-31G* 1 3 1.0821 1.1563 -0.0742
CH2 Methylene B3LYP/6-31G* 1 2 1.0821 1.1563 -0.0742
OClO- Chlorine dioxide anion B3LYP/6-31+G** 1 2 1.4522 1.5264 -0.0742
OClO- Chlorine dioxide anion B3LYP/6-31+G** 1 3 1.4522 1.5264 -0.0742
OClO Chlorine dioxide B3LYP/6-31+G** 1 2 1.4522 1.5264 -0.0742
OClO Chlorine dioxide B3LYP/6-31+G** 1 3 1.4522 1.5264 -0.0742
OClO+ Chlorine dioxide cation B3LYP/6-31+G** 1 2 1.4522 1.5264 -0.0742
OClO+ Chlorine dioxide cation B3LYP/6-31+G** 1 3 1.4522 1.5264 -0.0742
CH3OO- methylperoxy anion B3LYP/6-31G* 1 2 1.3730 1.4470 -0.0741
CH3OO methylperoxy radical B3LYP/6-31G* 1 2 1.3730 1.4470 -0.0741
CH3OO+ methylperoxy cation B3LYP/6-31G* 1 2 1.3730 1.4470 -0.0741
NO2- Nitrogen dioxide anion B3LYP/6-31G* 1 3 1.1291 1.2031 -0.0740
NO2- Nitrogen dioxide anion B3LYP/6-31G* 1 2 1.1291 1.2031 -0.0740
NO2+ Nitrogen dioxide cation B3LYP/6-31G* 1 3 1.1291 1.2031 -0.0740
NO2+ Nitrogen dioxide cation B3LYP/6-31G* 1 2 1.1291 1.2031 -0.0740
NO2 Nitrogen dioxide B3LYP/6-31G* 1 3 1.1291 1.2031 -0.0740
NO2 Nitrogen dioxide B3LYP/6-31G* 1 2 1.1291 1.2031 -0.0740
HNO- Nitrosyl hydride anion B3LYP/6-31G* 2 3 1.1341 1.2072 -0.0731
HNO Nitrosyl hydride B3LYP/6-31G* 2 3 1.1341 1.2072 -0.0731
HNO+ Nitrosyl hydride cation B3LYP/6-31G* 2 3 1.1341 1.2072 -0.0731
Al2+ aluminum dimer cation B3LYP/6-31G* 1 2 2.5138 2.5867 -0.0730
Al2- aluminum dimer anion B3LYP/6-31G* 1 2 2.5138 2.5867 -0.0730
Al2 Aluminum diatomic B3LYP/6-31G* 1 2 2.5138 2.5867 -0.0730
NO2 Nitrogen dioxide B3LYP/6-31+G** 1 2 1.1290 1.2017 -0.0727
NO2 Nitrogen dioxide B3LYP/6-31+G** 1 3 1.1290 1.2017 -0.0727
NO2+ Nitrogen dioxide cation B3LYP/6-31+G** 1 2 1.1290 1.2017 -0.0727
NO2+ Nitrogen dioxide cation B3LYP/6-31+G** 1 3 1.1290 1.2017 -0.0727
NO2- Nitrogen dioxide anion B3LYP/6-31+G** 1 2 1.1290 1.2017 -0.0727
NO2- Nitrogen dioxide anion B3LYP/6-31+G** 1 3 1.1290 1.2017 -0.0727
SO- sulfur monoxide anion B3LYP/6-31G* 1 2 1.4451 1.5177 -0.0726
SO Sulfur monoxide B3LYP/6-31G* 1 2 1.4451 1.5177 -0.0726
SO+ sulfur monoxide cation B3LYP/6-31G* 1 2 1.4451 1.5177 -0.0726
SO- sulfur monoxide anion B3LYP/6-31G* 1 2 1.4451 1.5176 -0.0726
SO Sulfur monoxide B3LYP/6-31G* 1 2 1.4451 1.5176 -0.0726
SO+ sulfur monoxide cation B3LYP/6-31G* 1 2 1.4451 1.5176 -0.0726
PO2+ Phosphorus dioxide cation B3LYP/6-31G* 1 3 1.4502 1.5223 -0.0721
PO2+ Phosphorus dioxide cation B3LYP/6-31G* 1 2 1.4502 1.5223 -0.0721
PO2- Phosphorus dioxide anion B3LYP/6-31G* 1 3 1.4502 1.5223 -0.0721
PO2- Phosphorus dioxide anion B3LYP/6-31G* 1 2 1.4502 1.5223 -0.0721
PO2 Phosphorus dioxide B3LYP/6-31G* 1 3 1.4502 1.5223 -0.0721
PO2 Phosphorus dioxide B3LYP/6-31G* 1 2 1.4502 1.5223 -0.0721
SiH2- silicon dihydride anion B3LYP/6-31G* 1 2 1.4917 1.5630 -0.0713
SiH2 silicon dihydride B3LYP/6-31G* 1 2 1.4917 1.5630 -0.0713
SiH2+ silicon dihydride cation B3LYP/6-31G* 1 2 1.4917 1.5630 -0.0713
SiH2- silicon dihydride anion B3LYP/6-31G* 1 3 1.4917 1.5630 -0.0713
SiH2 silicon dihydride B3LYP/6-31G* 1 3 1.4917 1.5630 -0.0713
SiH2+ silicon dihydride cation B3LYP/6-31G* 1 3 1.4917 1.5630 -0.0713
CO2- Carbon dioxide anion B3LYP/6-31G* 1 2 1.1811 1.2523 -0.0713
CO2 Carbon dioxide B3LYP/6-31G* 1 2 1.1811 1.2523 -0.0713
CO2+ Carbon dioxide cation B3LYP/6-31G* 1 2 1.1811 1.2523 -0.0713
CO2- Carbon dioxide anion B3LYP/6-31G* 1 3 1.1811 1.2523 -0.0713
CO2 Carbon dioxide B3LYP/6-31G* 1 3 1.1811 1.2523 -0.0713
CO2+ Carbon dioxide cation B3LYP/6-31G* 1 3 1.1811 1.2523 -0.0713
OClO Chlorine dioxide B3LYP/6-31G* 1 3 1.4522 1.5234 -0.0712
OClO Chlorine dioxide B3LYP/6-31G* 1 2 1.4522 1.5234 -0.0712
OClO+ Chlorine dioxide cation B3LYP/6-31G* 1 3 1.4522 1.5234 -0.0712
OClO+ Chlorine dioxide cation B3LYP/6-31G* 1 2 1.4522 1.5234 -0.0712
OClO- Chlorine dioxide anion B3LYP/6-31G* 1 2 1.4522 1.5234 -0.0712
OClO- Chlorine dioxide anion B3LYP/6-31G* 1 3 1.4522 1.5234 -0.0712
NaO- sodium oxide anion B3LYP/6-31G* 1 2 1.9723 2.0425 -0.0702
NaO sodium monoxide B3LYP/6-31G* 1 2 1.9723 2.0425 -0.0702
NaO+ sodium oxide cation B3LYP/6-31G* 1 2 1.9723 2.0425 -0.0702
HCO+ Formyl cation B3LYP/6-31+G** 1 3 1.1129 1.1829 -0.0700
HCO Formyl radical B3LYP/6-31+G** 1 3 1.1129 1.1829 -0.0700
HCO- formyl anion B3LYP/6-31+G** 1 3 1.1129 1.1829 -0.0700
C2H4- Ethylene anion B3LYP/6-31G* 1 2 1.3311 1.4008 -0.0697
C2H4 Ethylene B3LYP/6-31G* 1 2 1.3311 1.4008 -0.0697
C2H4+ Ethylene cation B3LYP/6-31G* 1 2 1.3311 1.4008 -0.0697
HCO- formyl anion B3LYP/6-31G* 1 3 1.1131 1.1828 -0.0696
HCO Formyl radical B3LYP/6-31G* 1 3 1.1131 1.1828 -0.0696
HCO+ Formyl cation B3LYP/6-31G* 1 3 1.1131 1.1828 -0.0696
H2O- water anion B3LYP/6-31G* 1 3 1.0129 1.0823 -0.0694
H2O Water B3LYP/6-31G* 1 3 1.0129 1.0823 -0.0694
H2O+ water cation B3LYP/6-31G* 1 3 1.0129 1.0823 -0.0694
H2O- water anion B3LYP/6-31G* 1 2 1.0129 1.0823 -0.0694
H2O Water B3LYP/6-31G* 1 2 1.0129 1.0823 -0.0694
H2O+ water cation B3LYP/6-31G* 1 2 1.0129 1.0823 -0.0694
CH2CO Ketene B3LYP/6-31G* 1 2 1.3148 1.3842 -0.0694
CH2CO+ Ketene cation B3LYP/6-31G* 1 2 1.3148 1.3842 -0.0694
NaF- sodium fluoride anion B3LYP/6-31G* 1 2 1.8916 1.9609 -0.0693
NaF sodium fluoride B3LYP/6-31G* 1 2 1.8916 1.9609 -0.0693
NaF+ sodium fluoride cation B3LYP/6-31G* 1 2 1.8916 1.9609 -0.0693
SiH2- silicon dihydride anion B3LYP/6-31G* 1 2 1.4940 1.5630 -0.0690
SiH2 silicon dihydride B3LYP/6-31G* 1 2 1.4940 1.5630 -0.0690
SiH2+ silicon dihydride cation B3LYP/6-31G* 1 2 1.4940 1.5630 -0.0690
SiH2- silicon dihydride anion B3LYP/6-31G* 1 3 1.4940 1.5630 -0.0690
SiH2 silicon dihydride B3LYP/6-31G* 1 3 1.4940 1.5630 -0.0690
SiH2+ silicon dihydride cation B3LYP/6-31G* 1 3 1.4940 1.5630 -0.0690
OCS Carbonyl sulfide B3LYP/6-31G* 1 3 1.5746 1.6433 -0.0687
OCS+ Carbonyl sulfide cation B3LYP/6-31G* 1 3 1.5746 1.6433 -0.0687
NO2- Nitrogen dioxide anion B3LYP/6-31G* 1 2 1.2031 1.2715 -0.0684
NO2- Nitrogen dioxide anion B3LYP/6-31G* 1 3 1.2031 1.2715 -0.0684
NO2+ Nitrogen dioxide cation B3LYP/6-31G* 1 2 1.2031 1.2715 -0.0684
NO2+ Nitrogen dioxide cation B3LYP/6-31G* 1 3 1.2031 1.2715 -0.0684
NO2 Nitrogen dioxide B3LYP/6-31G* 1 2 1.2031 1.2715 -0.0684
NO2 Nitrogen dioxide B3LYP/6-31G* 1 3 1.2031 1.2715 -0.0684
C2- carbon diatomic anion B3LYP/6-31G* 1 2 1.2560 1.3242 -0.0682
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.2560 1.3242 -0.0682
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.2560 1.3242 -0.0682
CCl3- Trichloromethyl anion B3LYP/6-31G* 1 2 1.6626 1.7305 -0.0679
CCl3 Trichloromethyl radical B3LYP/6-31G* 1 2 1.6626 1.7305 -0.0679
CCl3+ Trichloromethyl cation B3LYP/6-31G* 1 2 1.6626 1.7305 -0.0679
CCl3+ Trichloromethyl cation B3LYP/6-31G* 1 3 1.6626 1.7305 -0.0679
CCl3 Trichloromethyl radical B3LYP/6-31G* 1 4 1.6626 1.7305 -0.0679
CCl3+ Trichloromethyl cation B3LYP/6-31G* 1 4 1.6626 1.7305 -0.0679
CCl3 Trichloromethyl radical B3LYP/6-31G* 1 3 1.6626 1.7305 -0.0679
CCl3- Trichloromethyl anion B3LYP/6-31G* 1 3 1.6626 1.7305 -0.0679
CCl3- Trichloromethyl anion B3LYP/6-31G* 1 4 1.6626 1.7305 -0.0679
HCN- Hydrogen cyanide anion B3LYP/6-31G* 1 3 1.1570 1.2244 -0.0674
HCN Hydrogen cyanide B3LYP/6-31G* 1 3 1.1570 1.2244 -0.0674
HCN+ hydrogen cyanide cation B3LYP/6-31G* 1 3 1.1570 1.2244 -0.0674
BeN- Beryllium mononitride anion B3LYP/6-31G* 1 2 1.4951 1.5625 -0.0674
BeN Beryllium mononitride B3LYP/6-31G* 1 2 1.4951 1.5625 -0.0674
BeN+ Beryllium mononitride cation B3LYP/6-31G* 1 2 1.4951 1.5625 -0.0674
SiF- silicon monofluoride anion B3LYP/6-31G* 1 2 1.5590 1.6261 -0.0671
SiF silicon monofluoride B3LYP/6-31G* 1 2 1.5590 1.6261 -0.0671
SiF+ silicon monofluoride cation B3LYP/6-31G* 1 2 1.5590 1.6261 -0.0671
CP- carbon monophosphide anion B3LYP/6-31G* 1 2 1.5653 1.6324 -0.0671
CP Carbon monophosphide B3LYP/6-31G* 1 2 1.5653 1.6324 -0.0671
CP+ carbon monophosphide cation B3LYP/6-31G* 1 2 1.5653 1.6324 -0.0671
BH Boron monohydride B3LYP/6-31G* 1 2 1.2452 1.3121 -0.0669
BH+ boron monohydride cation B3LYP/6-31G* 1 2 1.2452 1.3121 -0.0669
BH- boron monohydride anion B3LYP/6-31G* 1 2 1.2452 1.3121 -0.0669
CH3CN- acetonitrile anion B3LYP/6-31G* 2 3 1.1603 1.2266 -0.0664
CH3CN Acetonitrile B3LYP/6-31G* 2 3 1.1603 1.2266 -0.0664
CH3CN+ Acetonitrile cation B3LYP/6-31G* 2 3 1.1603 1.2266 -0.0664
SeO- selenium monoxide anion B3LYP/6-31G* 1 2 1.5983 1.6646 -0.0663
SeO Selenium monoxide B3LYP/6-31G* 1 2 1.5983 1.6646 -0.0663
SeO+ selenium monoxide cation B3LYP/6-31G* 1 2 1.5983 1.6646 -0.0663
C3H3N acrylonitrile B3LYP/6-31G* 3 5 1.3385 1.4038 -0.0653
C3H3N+ acrylonitrile cation B3LYP/6-31G* 3 5 1.3385 1.4038 -0.0653
CH3OO- methylperoxy anion B3LYP/6-31+G** 1 2 1.3864 1.4513 -0.0649
CH3OO methylperoxy radical B3LYP/6-31+G** 1 2 1.3864 1.4513 -0.0649
CH3OO+ methylperoxy cation B3LYP/6-31+G** 1 2 1.3864 1.4513 -0.0649
BN- boron nitride anion B3LYP/6-31G* 1 2 1.2708 1.3353 -0.0645
BN boron nitride B3LYP/6-31G* 1 2 1.2708 1.3353 -0.0645
BN+ boron nitride cation B3LYP/6-31G* 1 2 1.2708 1.3353 -0.0645
CH3CO+ acetyl cation B3LYP/6-31+G** 2 3 1.1241 1.1885 -0.0645
CH3CO Acetyl radical B3LYP/6-31+G** 2 3 1.1241 1.1885 -0.0645
CH3CO- Acetyl anion B3LYP/6-31+G** 2 3 1.1241 1.1885 -0.0645
C2HF3 Trifluoroethylene B3LYP/6-31G* 2 5 1.2817 1.3455 -0.0639
C2HF3+ Trifluoroethylene cation B3LYP/6-31G* 2 5 1.2817 1.3455 -0.0639
BeO- Beryllium monoxide anion B3LYP/6-31G* 1 2 1.3633 1.4270 -0.0637
BeO beryllium oxide B3LYP/6-31G* 1 2 1.3633 1.4270 -0.0637
BeO+ Beryllium monoxide cation B3LYP/6-31G* 1 2 1.3633 1.4270 -0.0637
SiH3- silyl anion B3LYP/6-31G* 1 3 1.4890 1.5521 -0.0631
SiH3- silyl anion B3LYP/6-31G* 1 4 1.4890 1.5521 -0.0631
SiH3 silyl B3LYP/6-31G* 1 3 1.4890 1.5521 -0.0631
SiH3 silyl B3LYP/6-31G* 1 4 1.4890 1.5521 -0.0631
SiH3+ silyl cation B3LYP/6-31G* 1 3 1.4890 1.5521 -0.0631
SiH3+ silyl cation B3LYP/6-31G* 1 4 1.4890 1.5521 -0.0631
SiH3+ silyl cation B3LYP/6-31G* 1 2 1.4890 1.5521 -0.0631
SiH3 silyl B3LYP/6-31G* 1 2 1.4890 1.5521 -0.0631
SiH3- silyl anion B3LYP/6-31G* 1 2 1.4890 1.5521 -0.0631
OH- hydroxide anion B3LYP/6-31G* 1 2 0.9831 1.0451 -0.0620
OH Hydroxyl radical B3LYP/6-31G* 1 2 0.9831 1.0451 -0.0620
OH+ hydoxyl cation B3LYP/6-31G* 1 2 0.9831 1.0451 -0.0620
CH3OO- methylperoxy anion B3LYP/6-31G* 1 2 1.4470 1.5087 -0.0617
CH3OO methylperoxy radical B3LYP/6-31G* 1 2 1.4470 1.5087 -0.0617
CH3OO+ methylperoxy cation B3LYP/6-31G* 1 2 1.4470 1.5087 -0.0617
OH- hydroxide anion B3LYP/6-31G* 1 2 0.9831 1.0438 -0.0607
OH Hydroxyl radical B3LYP/6-31G* 1 2 0.9831 1.0438 -0.0607
OH+ hydoxyl cation B3LYP/6-31G* 1 2 0.9831 1.0438 -0.0607
AlS- aluminum monosulfide anion B3LYP/6-31G* 1 2 2.0555 2.1155 -0.0600
AlS Aluminum sulfide B3LYP/6-31G* 1 2 2.0555 2.1155 -0.0600
AlS+ aluminum monosulfide cation B3LYP/6-31G* 1 2 2.0555 2.1155 -0.0600
HO2- Hydroperoxy anion B3LYP/6-31G* 1 3 0.9709 1.0308 -0.0599
HO2 Hydroperoxy radical B3LYP/6-31G* 1 3 0.9709 1.0308 -0.0599
HO2+ Hydroperoxy cation B3LYP/6-31G* 1 3 0.9709 1.0308 -0.0599
HCN- Hydrogen cyanide anion B3LYP/6-31G* 1 3 1.1570 1.2169 -0.0599
HCN Hydrogen cyanide B3LYP/6-31G* 1 3 1.1570 1.2169 -0.0599
HCN+ hydrogen cyanide cation B3LYP/6-31G* 1 3 1.1570 1.2169 -0.0599
SiO Silicon monoxide B3LYP/6-31G* 1 2 1.5239 1.5836 -0.0597
SiO+ silicon monoxide cation B3LYP/6-31G* 1 2 1.5239 1.5836 -0.0597
SiO- silicon monoxide anion B3LYP/6-31G* 1 2 1.5239 1.5836 -0.0597
CH3O- methoxy anion B3LYP/6-31G* 1 4 1.1033 1.1629 -0.0596
CH3O Methoxy radical B3LYP/6-31G* 1 4 1.1033 1.1629 -0.0596
CH3O- methoxy anion B3LYP/6-31G* 1 5 1.1033 1.1629 -0.0596
CH3O Methoxy radical B3LYP/6-31G* 1 5 1.1033 1.1629 -0.0596
CH3O- methoxy anion B3LYP/6-31G* 1 2 1.3095 1.3690 -0.0595
CH3O Methoxy radical B3LYP/6-31G* 1 2 1.3095 1.3690 -0.0595
HOCO Hydrocarboxyl radical B3LYP/6-31G* 1 3 1.1328 1.1923 -0.0595
HOCO+ Hydrocarboxyl cation B3LYP/6-31G* 1 3 1.1328 1.1923 -0.0595
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 4 1.4533 1.5125 -0.0592
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 3 1.4533 1.5125 -0.0592
SO3 Sulfur trioxide B3LYP/6-31G* 1 3 1.4533 1.5125 -0.0592
SO3 Sulfur trioxide B3LYP/6-31G* 1 4 1.4533 1.5125 -0.0592
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 4 1.4533 1.5125 -0.0592
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 3 1.4533 1.5125 -0.0592
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 2 1.4533 1.5125 -0.0592
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 2 1.4533 1.5125 -0.0592
SO3 Sulfur trioxide B3LYP/6-31G* 1 2 1.4533 1.5125 -0.0592
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 3 1.5890 1.6482 -0.0592
AlH3 aluminum trihydride B3LYP/6-31G* 1 3 1.5890 1.6482 -0.0592
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 3 1.5890 1.6482 -0.0592
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 4 1.5890 1.6482 -0.0592
AlH3 aluminum trihydride B3LYP/6-31G* 1 4 1.5890 1.6482 -0.0592
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 4 1.5890 1.6482 -0.0592
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 2 1.5890 1.6482 -0.0592
AlH3 aluminum trihydride B3LYP/6-31G* 1 2 1.5890 1.6482 -0.0592
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 2 1.5890 1.6482 -0.0592
C2Cl2+ dichloroacetylene cation B3LYP/6-31G* 1 3 1.5912 1.6501 -0.0589
C2Cl2+ dichloroacetylene cation B3LYP/6-31G* 2 4 1.5912 1.6501 -0.0589
C2Cl2 dichloroacetylene B3LYP/6-31G* 1 3 1.5912 1.6501 -0.0589
C2Cl2 dichloroacetylene B3LYP/6-31G* 2 4 1.5912 1.6501 -0.0589
PO- phosphorus monoxide anion B3LYP/6-31G* 1 2 1.4401 1.4984 -0.0583
PO Phosphorus monoxide B3LYP/6-31G* 1 2 1.4401 1.4984 -0.0583
PO+ phosphorus monoxide cation B3LYP/6-31G* 1 2 1.4401 1.4984 -0.0583
OH- hydroxide anion B3LYP/6-31G* 1 2 0.9874 1.0451 -0.0577
OH Hydroxyl radical B3LYP/6-31G* 1 2 0.9874 1.0451 -0.0577
OH+ hydoxyl cation B3LYP/6-31G* 1 2 0.9874 1.0451 -0.0577
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 4 1.4548 1.5125 -0.0577
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 3 1.4548 1.5125 -0.0577
SO3 Sulfur trioxide B3LYP/6-31G* 1 3 1.4548 1.5125 -0.0577
SO3 Sulfur trioxide B3LYP/6-31G* 1 4 1.4548 1.5125 -0.0577
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 3 1.4548 1.5125 -0.0577
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 4 1.4548 1.5125 -0.0577
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 2 1.4548 1.5125 -0.0577
SO3 Sulfur trioxide B3LYP/6-31G* 1 2 1.4548 1.5125 -0.0577
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 2 1.4548 1.5125 -0.0577
CH2+ methylene cation B3LYP/6-31G* 1 2 1.0988 1.1563 -0.0576
CH2+ methylene cation B3LYP/6-31G* 1 3 1.0988 1.1563 -0.0576
CH2 Methylene B3LYP/6-31G* 1 2 1.0988 1.1563 -0.0576
CH2 Methylene B3LYP/6-31G* 1 3 1.0988 1.1563 -0.0576
CH2- methylene anion B3LYP/6-31G* 1 3 1.0988 1.1563 -0.0576
CH2- methylene anion B3LYP/6-31G* 1 2 1.0988 1.1563 -0.0576
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.2669 1.3242 -0.0572
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.2669 1.3242 -0.0572
C2- carbon diatomic anion B3LYP/6-31G* 1 2 1.2669 1.3242 -0.0572
C3H3- Propargyl anion B3LYP/6-31G* 2 3 1.2283 1.2855 -0.0572
C3H3 Propargyl radical B3LYP/6-31G* 2 3 1.2283 1.2855 -0.0572
C3H3+ Propargyl cation B3LYP/6-31G* 2 3 1.2283 1.2855 -0.0572
C4 Carbon tetramer B3LYP/6-31G* 1 3 1.3148 1.3719 -0.0570
C4+ Carbon tetramer cation B3LYP/6-31G* 1 3 1.3148 1.3719 -0.0570
C4 Carbon tetramer B3LYP/6-31G* 2 4 1.3148 1.3719 -0.0570
C4+ Carbon tetramer cation B3LYP/6-31G* 2 4 1.3148 1.3719 -0.0570
OH- hydroxide anion B3LYP/6-31G* 1 2 0.9874 1.0438 -0.0565
OH Hydroxyl radical B3LYP/6-31G* 1 2 0.9874 1.0438 -0.0565
OH+ hydoxyl cation B3LYP/6-31G* 1 2 0.9874 1.0438 -0.0565
BeN- Beryllium mononitride anion B3LYP/6-31G* 1 2 1.4389 1.4951 -0.0562
BeN Beryllium mononitride B3LYP/6-31G* 1 2 1.4389 1.4951 -0.0562
BeN+ Beryllium mononitride cation B3LYP/6-31G* 1 2 1.4389 1.4951 -0.0562
BeF Beryllium monofluoride B3LYP/6-31G* 1 2 1.3694 1.4253 -0.0559
BeF+ Beryllium monofluoride cation B3LYP/6-31G* 1 2 1.3694 1.4253 -0.0559
BeF- Beryllium monofluoride anion B3LYP/6-31G* 1 2 1.3694 1.4253 -0.0559
MgF- magnesium fluoride anion B3LYP/6-31G* 1 2 1.7521 1.8080 -0.0559
MgF Magnesium monofluoride B3LYP/6-31G* 1 2 1.7521 1.8080 -0.0559
MgF+ magnesium fluoride cation B3LYP/6-31G* 1 2 1.7521 1.8080 -0.0559
C2HF3 Trifluoroethylene B3LYP/6-31G* 1 4 1.2704 1.3255 -0.0552
C2HF3+ Trifluoroethylene cation B3LYP/6-31G* 1 4 1.2704 1.3255 -0.0552
CP- carbon monophosphide anion B3LYP/6-31G* 1 2 1.5568 1.6119 -0.0550
CP Carbon monophosphide B3LYP/6-31G* 1 2 1.5568 1.6119 -0.0550
CP+ carbon monophosphide cation B3LYP/6-31G* 1 2 1.5568 1.6119 -0.0550
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 2 1.4067 1.4617 -0.0550
CH3CN Acetonitrile B3LYP/6-31G* 1 2 1.4067 1.4617 -0.0550
CH3CN- acetonitrile anion B3LYP/6-31G* 1 2 1.4067 1.4617 -0.0550
CH3CN- acetonitrile anion B3LYP/6-31G* 2 3 1.1603 1.2151 -0.0548
CH3CN Acetonitrile B3LYP/6-31G* 2 3 1.1603 1.2151 -0.0548
CH3CN+ Acetonitrile cation B3LYP/6-31G* 2 3 1.1603 1.2151 -0.0548
C2- carbon diatomic anion B3LYP/6-31G* 1 2 1.2560 1.3107 -0.0547
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.2560 1.3107 -0.0547
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.2560 1.3107 -0.0547
HCO Formyl radical B3LYP/6-31G* 1 3 1.1828 1.2373 -0.0546
HCO+ Formyl cation B3LYP/6-31G* 1 3 1.1828 1.2373 -0.0546
HCO- formyl anion B3LYP/6-31G* 1 3 1.1828 1.2373 -0.0546
C2H+ Ethynyl cation B3LYP/6-31G* 1 2 1.2036 1.2581 -0.0545
C2H- Ethynyl anion B3LYP/6-31G* 1 2 1.2036 1.2581 -0.0545
C2H Ethynyl radical B3LYP/6-31G* 1 2 1.2036 1.2581 -0.0545
BN- boron nitride anion B3LYP/6-31G* 1 2 1.2808 1.3353 -0.0545
BN boron nitride B3LYP/6-31G* 1 2 1.2808 1.3353 -0.0545
BN+ boron nitride cation B3LYP/6-31G* 1 2 1.2808 1.3353 -0.0545
HOCO+ Hydrocarboxyl cation B3LYP/6-31G* 1 3 1.1328 1.1873 -0.0545
HOCO Hydrocarboxyl radical B3LYP/6-31G* 1 3 1.1328 1.1873 -0.0545
MgO- magnesium oxide anion B3LYP/6-31G* 1 2 1.7440 1.7974 -0.0534
MgO magnesium oxide B3LYP/6-31G* 1 2 1.7440 1.7974 -0.0534
MgO+ magnesium oxide cation B3LYP/6-31G* 1 2 1.7440 1.7974 -0.0534
C2HF3 Trifluoroethylene B3LYP/6-31G* 1 3 1.2686 1.3219 -0.0533
C2HF3+ Trifluoroethylene cation B3LYP/6-31G* 1 3 1.2686 1.3219 -0.0533
SiH- silicon monohydride anion B3LYP/6-31G* 1 2 1.5212 1.5742 -0.0531
SiH Silylidyne B3LYP/6-31G* 1 2 1.5212 1.5742 -0.0531
SiH+ silicon monohydride cation B3LYP/6-31G* 1 2 1.5212 1.5742 -0.0531
AlF Aluminum monofluoride B3LYP/6-31G* 1 2 1.6684 1.7213 -0.0530
AlF+ Aluminum monofluoride cation B3LYP/6-31G* 1 2 1.6684 1.7213 -0.0530
AlF- Aluminum monofluoride anion B3LYP/6-31G* 1 2 1.6684 1.7213 -0.0530
CH3CN+ Acetonitrile cation B3LYP/6-31G* 2 3 1.1603 1.2132 -0.0529
CH3CN Acetonitrile B3LYP/6-31G* 2 3 1.1603 1.2132 -0.0529
CH3CN- acetonitrile anion B3LYP/6-31G* 2 3 1.1603 1.2132 -0.0529
C3H3- Propargyl anion B3LYP/6-31G* 2 3 1.2326 1.2855 -0.0529
C3H3 Propargyl radical B3LYP/6-31G* 2 3 1.2326 1.2855 -0.0529
C3H3+ Propargyl cation B3LYP/6-31G* 2 3 1.2326 1.2855 -0.0529
CH3O- methoxy anion B3LYP/6-31G* 1 3 1.1104 1.1629 -0.0525
CH3O Methoxy radical B3LYP/6-31G* 1 3 1.1104 1.1629 -0.0525
CH3CN- acetonitrile anion B3LYP/6-31G* 1 2 1.4098 1.4617 -0.0519
CH3CN Acetonitrile B3LYP/6-31G* 1 2 1.4098 1.4617 -0.0519
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 2 1.4098 1.4617 -0.0519
BC- boron monocarbide anion B3LYP/6-31G* 1 2 1.3807 1.4323 -0.0515
BC boron monocarbide B3LYP/6-31G* 1 2 1.3807 1.4323 -0.0515
BC+ boron monocarbide cation B3LYP/6-31G* 1 2 1.3807 1.4323 -0.0515
BF- Boron monofluoride anion B3LYP/6-31G* 1 2 1.2221 1.2735 -0.0514
BF Boron monofluoride B3LYP/6-31G* 1 2 1.2221 1.2735 -0.0514
BF+ Boron monofluoride cation B3LYP/6-31G* 1 2 1.2221 1.2735 -0.0514
AlH2- aluminum dihydride anion B3LYP/6-31+G** 1 2 1.5543 1.6055 -0.0512
AlH2- aluminum dihydride anion B3LYP/6-31+G** 1 3 1.5543 1.6055 -0.0512
AlH2 aluminum dihydride B3LYP/6-31+G** 1 2 1.5543 1.6055 -0.0512
AlH2 aluminum dihydride B3LYP/6-31+G** 1 3 1.5543 1.6055 -0.0512
AlH2+ aluminum dihydride cation B3LYP/6-31+G** 1 2 1.5543 1.6055 -0.0512
AlH2+ aluminum dihydride cation B3LYP/6-31+G** 1 3 1.5543 1.6055 -0.0512
HCS- Thioformyl anion B3LYP/6-31G* 1 2 1.0865 1.1376 -0.0511
HCS Thioformyl radical B3LYP/6-31G* 1 2 1.0865 1.1376 -0.0511
HCS+ Thioformyl cation B3LYP/6-31G* 1 2 1.0865 1.1376 -0.0511
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 4 1.0945 1.1455 -0.0510
CH3CN Acetonitrile B3LYP/6-31G* 1 4 1.0945 1.1455 -0.0510
CH3CN- acetonitrile anion B3LYP/6-31G* 1 4 1.0945 1.1455 -0.0510
CH3CN- acetonitrile anion B3LYP/6-31G* 1 6 1.0945 1.1455 -0.0510
CH3CN- acetonitrile anion B3LYP/6-31G* 1 5 1.0945 1.1455 -0.0510
CH3CN Acetonitrile B3LYP/6-31G* 1 5 1.0945 1.1455 -0.0510
CH3CN Acetonitrile B3LYP/6-31G* 1 6 1.0945 1.1455 -0.0510
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 5 1.0945 1.1455 -0.0510
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 6 1.0945 1.1455 -0.0510
AlH2+ aluminum dihydride cation B3LYP/6-31G* 1 2 1.5570 1.6077 -0.0507
AlH2+ aluminum dihydride cation B3LYP/6-31G* 1 3 1.5570 1.6077 -0.0507
AlH2 aluminum dihydride B3LYP/6-31G* 1 3 1.5570 1.6077 -0.0507
AlH2 aluminum dihydride B3LYP/6-31G* 1 2 1.5570 1.6077 -0.0507
AlH2- aluminum dihydride anion B3LYP/6-31G* 1 2 1.5570 1.6077 -0.0507
AlH2- aluminum dihydride anion B3LYP/6-31G* 1 3 1.5570 1.6077 -0.0507
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 4 1.5662 1.6168 -0.0506
AlH3 aluminum trihydride B3LYP/6-31G* 1 4 1.5662 1.6168 -0.0506
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 4 1.5662 1.6168 -0.0506
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 3 1.5662 1.6168 -0.0506
AlH3 aluminum trihydride B3LYP/6-31G* 1 3 1.5662 1.6168 -0.0506
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 3 1.5662 1.6168 -0.0506
AlN- aluminum mononitride anion B3LYP/6-31G* 1 2 1.7174 1.7677 -0.0503
AlN Aluminum nitride B3LYP/6-31G* 1 2 1.7174 1.7677 -0.0503
AlN+ aluminum mononitride cation B3LYP/6-31G* 1 2 1.7174 1.7677 -0.0503
LiF lithium fluoride B3LYP/6-31G* 1 2 1.5514 1.6017 -0.0503
LiF- lithium fluoride anion B3LYP/6-31G* 1 2 1.5514 1.6017 -0.0503
LiF+ lithium fluoride cation B3LYP/6-31G* 1 2 1.5514 1.6017 -0.0503
CH3- methyl anion B3LYP/6-31G* 1 2 1.0828 1.1329 -0.0501
CH3 Methyl radical B3LYP/6-31G* 1 2 1.0828 1.1329 -0.0501
CH3+ methyl cation B3LYP/6-31G* 1 2 1.0828 1.1329 -0.0501
CH3 Methyl radical B3LYP/6-31G* 1 4 1.0828 1.1329 -0.0501
CH3+ methyl cation B3LYP/6-31G* 1 3 1.0828 1.1329 -0.0501
CH3+ methyl cation B3LYP/6-31G* 1 4 1.0828 1.1329 -0.0501
CH3 Methyl radical B3LYP/6-31G* 1 3 1.0828 1.1329 -0.0501
CH3- methyl anion B3LYP/6-31G* 1 3 1.0828 1.1329 -0.0501
CH3- methyl anion B3LYP/6-31G* 1 4 1.0828 1.1329 -0.0501
CaCO3 Calcium Carbonate B3LYP/STO-3G 1 4 1.3734 1.4231 -0.0496
NaO- sodium oxide anion B3LYP/6-31G* 1 2 1.9220 1.9712 -0.0493
NaO sodium monoxide B3LYP/6-31G* 1 2 1.9220 1.9712 -0.0493
NaO+ sodium oxide cation B3LYP/6-31G* 1 2 1.9220 1.9712 -0.0493
CS- carbon monosulfide anion B3LYP/6-31G* 1 2 1.4989 1.5476 -0.0487
CS carbon monosulfide B3LYP/6-31G* 1 2 1.4989 1.5476 -0.0487
CS+ carbon monosulfide cation B3LYP/6-31G* 1 2 1.4989 1.5476 -0.0487
AlF+ Aluminum monofluoride cation B3LYP/6-31G* 1 2 1.6199 1.6684 -0.0485
AlF Aluminum monofluoride B3LYP/6-31G* 1 2 1.6199 1.6684 -0.0485
AlF- Aluminum monofluoride anion B3LYP/6-31G* 1 2 1.6199 1.6684 -0.0485
NCO isocyanato radical B3LYP/6-31G* 2 3 1.1867 1.2350 -0.0483
NCO- cyanate B3LYP/6-31G* 2 3 1.1867 1.2350 -0.0483
MgF+ magnesium fluoride cation B3LYP/6-31G* 1 2 1.7040 1.7521 -0.0481
MgF Magnesium monofluoride B3LYP/6-31G* 1 2 1.7040 1.7521 -0.0481
MgF- magnesium fluoride anion B3LYP/6-31G* 1 2 1.7040 1.7521 -0.0481
BO+ boron monoxide cation B3LYP/6-31G* 1 2 1.1984 1.2461 -0.0477
BO- boron monoxide anion B3LYP/6-31G* 1 2 1.1984 1.2461 -0.0477
BO boron monoxide B3LYP/6-31G* 1 2 1.1984 1.2461 -0.0477
Si2- silcon dimer anion B3LYP/6-31G* 1 2 2.0682 2.1157 -0.0476
Si2 Silicon diatomic B3LYP/6-31G* 1 2 2.0682 2.1157 -0.0476
Si2+ silcon dimer cation B3LYP/6-31G* 1 2 2.0682 2.1157 -0.0476
HO2- Hydroperoxy anion B3LYP/6-31G* 1 3 0.9837 1.0308 -0.0471
HO2 Hydroperoxy radical B3LYP/6-31G* 1 3 0.9837 1.0308 -0.0471
HO2+ Hydroperoxy cation B3LYP/6-31G* 1 3 0.9837 1.0308 -0.0471
SiC+ silicon monocarbide cation B3LYP/6-31G* 1 2 1.6784 1.7255 -0.0471
SiC silicon monocarbide B3LYP/6-31G* 1 2 1.6784 1.7255 -0.0471
SiC- silicon monocarbide anion B3LYP/6-31G* 1 2 1.6784 1.7255 -0.0471
C2H2 Acetylene B3LYP/6-31G* 1 2 1.2050 1.2519 -0.0470
C2H2+ acetylene cation B3LYP/6-31G* 1 2 1.2050 1.2519 -0.0470
AlH+ aluminum monohydride cation B3LYP/6-31G* 1 2 1.6731 1.7200 -0.0469
AlH aluminum monohydride B3LYP/6-31G* 1 2 1.6731 1.7200 -0.0469
AlH- aluminum monohydride anion B3LYP/6-31G* 1 2 1.6731 1.7200 -0.0469
CP- carbon monophosphide anion B3LYP/6-31G* 1 2 1.5653 1.6119 -0.0466
CP Carbon monophosphide B3LYP/6-31G* 1 2 1.5653 1.6119 -0.0466
CP+ carbon monophosphide cation B3LYP/6-31G* 1 2 1.5653 1.6119 -0.0466
SiO- silicon monoxide anion B3LYP/6-31G* 1 2 1.5373 1.5836 -0.0464
SiO+ silicon monoxide cation B3LYP/6-31G* 1 2 1.5373 1.5836 -0.0464
SiO Silicon monoxide B3LYP/6-31G* 1 2 1.5373 1.5836 -0.0464
C2H Ethynyl radical B3LYP/6-31G* 1 2 1.2036 1.2498 -0.0462
C2H- Ethynyl anion B3LYP/6-31G* 1 2 1.2036 1.2498 -0.0462
C2H+ Ethynyl cation B3LYP/6-31G* 1 2 1.2036 1.2498 -0.0462
HCCF Fluoroacetylene B3LYP/6-31G* 1 2 1.2004 1.2464 -0.0460
HCCF+ fluoroacetylene cation B3LYP/6-31G* 1 2 1.2004 1.2464 -0.0460
H2CO Formaldehyde B3LYP/aug-cc-pVTZ 1 2 1.1876 1.2328 -0.0452
H2CO- formaldehyde anion B3LYP/aug-cc-pVTZ 1 2 1.1876 1.2328 -0.0452
H2CO+ formaldehyde cation B3LYP/aug-cc-pVTZ 1 2 1.1876 1.2328 -0.0452
MgO- magnesium oxide anion B3LYP/6-31G* 1 2 1.7971 1.8422 -0.0451
MgO magnesium oxide B3LYP/6-31G* 1 2 1.7971 1.8422 -0.0451
MgO+ magnesium oxide cation B3LYP/6-31G* 1 2 1.7971 1.8422 -0.0451
CH- methylidyne anion B3LYP/6-31G* 1 2 1.1336 1.1787 -0.0451
CH+ Methylidyne cation B3LYP/6-31G* 1 2 1.1336 1.1787 -0.0451
CH Methylidyne B3LYP/6-31G* 1 2 1.1336 1.1787 -0.0451
H2O- water anion B3LYP/6-31G* 1 2 0.9687 1.0129 -0.0442
H2O Water B3LYP/6-31G* 1 2 0.9687 1.0129 -0.0442
H2O+ water cation B3LYP/6-31G* 1 2 0.9687 1.0129 -0.0442
H2O- water anion B3LYP/6-31G* 1 3 0.9687 1.0129 -0.0442
H2O Water B3LYP/6-31G* 1 3 0.9687 1.0129 -0.0442
H2O+ water cation B3LYP/6-31G* 1 3 0.9687 1.0129 -0.0442
BeN- Beryllium mononitride anion B3LYP/6-31G* 1 2 1.5625 1.6066 -0.0442
BeN Beryllium mononitride B3LYP/6-31G* 1 2 1.5625 1.6066 -0.0442
BeN+ Beryllium mononitride cation B3LYP/6-31G* 1 2 1.5625 1.6066 -0.0442
HCS- Thioformyl anion B3LYP/6-31G* 1 2 1.0937 1.1376 -0.0439
HCS Thioformyl radical B3LYP/6-31G* 1 2 1.0937 1.1376 -0.0439
HCS+ Thioformyl cation B3LYP/6-31G* 1 2 1.0937 1.1376 -0.0439
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.2669 1.3107 -0.0438
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.2669 1.3107 -0.0438
C2- carbon diatomic anion B3LYP/6-31G* 1 2 1.2669 1.3107 -0.0438
C2H4- Ethylene anion B3LYP/6-31G* 1 2 1.4008 1.4446 -0.0438
C2H4 Ethylene B3LYP/6-31G* 1 2 1.4008 1.4446 -0.0438
C2H4+ Ethylene cation B3LYP/6-31G* 1 2 1.4008 1.4446 -0.0438
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 2 1.3841 1.4277 -0.0436
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 2 1.3841 1.4277 -0.0436
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 2 1.3841 1.4277 -0.0436
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 3 1.3841 1.4277 -0.0436
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 3 1.3841 1.4277 -0.0436
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 3 1.3841 1.4277 -0.0436
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 6 1.1025 1.1455 -0.0430
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 5 1.1025 1.1455 -0.0430
CH3CN Acetonitrile B3LYP/6-31G* 1 5 1.1025 1.1455 -0.0430
CH3CN Acetonitrile B3LYP/6-31G* 1 6 1.1025 1.1455 -0.0430
CH3CN- acetonitrile anion B3LYP/6-31G* 1 5 1.1025 1.1455 -0.0430
CH3CN- acetonitrile anion B3LYP/6-31G* 1 6 1.1025 1.1455 -0.0430
CH Methylidyne B3LYP/6-31G* 1 2 1.1360 1.1787 -0.0427
CH+ Methylidyne cation B3LYP/6-31G* 1 2 1.1360 1.1787 -0.0427
CH- methylidyne anion B3LYP/6-31G* 1 2 1.1360 1.1787 -0.0427
AlH- aluminum monohydride anion B3LYP/6-31G* 1 2 1.6311 1.6731 -0.0420
AlH aluminum monohydride B3LYP/6-31G* 1 2 1.6311 1.6731 -0.0420
AlH+ aluminum monohydride cation B3LYP/6-31G* 1 2 1.6311 1.6731 -0.0420
HSO3 HOSO2 B3LYP/6-31G* 1 2 1.6246 1.6665 -0.0418
BeF+ Beryllium monofluoride cation B3LYP/6-31G* 1 2 1.3278 1.3694 -0.0416
BeF Beryllium monofluoride B3LYP/6-31G* 1 2 1.3278 1.3694 -0.0416
BeF- Beryllium monofluoride anion B3LYP/6-31G* 1 2 1.3278 1.3694 -0.0416
O3- Ozone anion B3LYP/6-31G* 1 2 1.2229 1.2643 -0.0414
O3 Ozone B3LYP/6-31G* 1 2 1.2229 1.2643 -0.0414
O3+ Ozone cation B3LYP/6-31G* 1 2 1.2229 1.2643 -0.0414
O3- Ozone anion B3LYP/6-31G* 1 3 1.2229 1.2643 -0.0414
O3 Ozone B3LYP/6-31G* 1 3 1.2229 1.2643 -0.0414
O3+ Ozone cation B3LYP/6-31G* 1 3 1.2229 1.2643 -0.0414
PO2+ Phosphorus dioxide cation B3LYP/6-31+G** 1 2 1.4511 1.4925 -0.0414
PO2+ Phosphorus dioxide cation B3LYP/6-31+G** 1 3 1.4511 1.4925 -0.0414
PO2- Phosphorus dioxide anion B3LYP/6-31+G** 1 2 1.4511 1.4925 -0.0414
PO2- Phosphorus dioxide anion B3LYP/6-31+G** 1 3 1.4511 1.4925 -0.0414
PO2 Phosphorus dioxide B3LYP/6-31+G** 1 2 1.4511 1.4925 -0.0414
PO2 Phosphorus dioxide B3LYP/6-31+G** 1 3 1.4511 1.4925 -0.0414
CH- methylidyne anion B3LYP/6-31G* 1 2 1.0948 1.1360 -0.0412
CH+ Methylidyne cation B3LYP/6-31G* 1 2 1.0948 1.1360 -0.0412
CH Methylidyne B3LYP/6-31G* 1 2 1.0948 1.1360 -0.0412
O3- Ozone anion B3LYP/6-31+G** 1 2 1.2225 1.2634 -0.0409
O3 Ozone B3LYP/6-31+G** 1 2 1.2225 1.2634 -0.0409
O3+ Ozone cation B3LYP/6-31+G** 1 2 1.2225 1.2634 -0.0409
O3- Ozone anion B3LYP/6-31+G** 1 3 1.2225 1.2634 -0.0409
O3 Ozone B3LYP/6-31+G** 1 3 1.2225 1.2634 -0.0409
O3+ Ozone cation B3LYP/6-31+G** 1 3 1.2225 1.2634 -0.0409
PO2- Phosphorus dioxide anion B3LYP/6-31G* 1 2 1.4502 1.4911 -0.0409
PO2 Phosphorus dioxide B3LYP/6-31G* 1 2 1.4502 1.4911 -0.0409
PO2 Phosphorus dioxide B3LYP/6-31G* 1 3 1.4502 1.4911 -0.0409
PO2- Phosphorus dioxide anion B3LYP/6-31G* 1 3 1.4502 1.4911 -0.0409
PO2+ Phosphorus dioxide cation B3LYP/6-31G* 1 3 1.4502 1.4911 -0.0409
PO2+ Phosphorus dioxide cation B3LYP/6-31G* 1 2 1.4502 1.4911 -0.0409
C3H3N acrylonitrile B3LYP/6-31+G** 1 3 1.3914 1.4321 -0.0407
C3H3N+ acrylonitrile cation B3LYP/6-31+G** 1 3 1.3914 1.4321 -0.0407
C3H3N acrylonitrile B3LYP/6-31G* 1 3 1.3906 1.4312 -0.0406
C3H3N+ acrylonitrile cation B3LYP/6-31G* 1 3 1.3906 1.4312 -0.0406
SiH2- silicon dihydride anion B3LYP/6-31+G** 1 2 1.4893 1.5295 -0.0402
SiH2 silicon dihydride B3LYP/6-31+G** 1 2 1.4893 1.5295 -0.0402
SiH2+ silicon dihydride cation B3LYP/6-31+G** 1 2 1.4893 1.5295 -0.0402
SiH2- silicon dihydride anion B3LYP/6-31+G** 1 3 1.4893 1.5295 -0.0402
SiH2 silicon dihydride B3LYP/6-31+G** 1 3 1.4893 1.5295 -0.0402
SiH2+ silicon dihydride cation B3LYP/6-31+G** 1 3 1.4893 1.5295 -0.0402
BC- boron monocarbide anion B3LYP/6-31G* 1 2 1.3807 1.4205 -0.0398
BC boron monocarbide B3LYP/6-31G* 1 2 1.3807 1.4205 -0.0398
BC+ boron monocarbide cation B3LYP/6-31G* 1 2 1.3807 1.4205 -0.0398
SCN- thiocyanide anion B3LYP/6-31G* 1 2 1.6369 1.6764 -0.0395
SCN thiocyanato radical B3LYP/6-31G* 1 2 1.6369 1.6764 -0.0395
HCF Fluoromethylene B3LYP/6-31G* 1 2 1.0928 1.1322 -0.0394
BH- boron monohydride anion B3LYP/6-31G* 1 2 1.2060 1.2452 -0.0392
BH Boron monohydride B3LYP/6-31G* 1 2 1.2060 1.2452 -0.0392
BH+ boron monohydride cation B3LYP/6-31G* 1 2 1.2060 1.2452 -0.0392
SiH2- silicon dihydride anion B3LYP/6-31G* 1 3 1.4917 1.5306 -0.0389
SiH2 silicon dihydride B3LYP/6-31G* 1 3 1.4917 1.5306 -0.0389
SiH2+ silicon dihydride cation B3LYP/6-31G* 1 3 1.4917 1.5306 -0.0389
SiH2- silicon dihydride anion B3LYP/6-31G* 1 2 1.4917 1.5306 -0.0389
SiH2 silicon dihydride B3LYP/6-31G* 1 2 1.4917 1.5306 -0.0389
SiH2+ silicon dihydride cation B3LYP/6-31G* 1 2 1.4917 1.5306 -0.0389
CH Methylidyne B3LYP/6-31G* 1 2 1.0948 1.1336 -0.0388
CH+ Methylidyne cation B3LYP/6-31G* 1 2 1.0948 1.1336 -0.0388
CH- methylidyne anion B3LYP/6-31G* 1 2 1.0948 1.1336 -0.0388
C4H2 Diacetylene B3LYP/6-31G* 1 2 1.3305 1.3688 -0.0383
C4H2+ diacetlyene cation B3LYP/6-31G* 1 2 1.3305 1.3688 -0.0383
CH3- methyl anion B3LYP/6-31G* 1 4 1.0946 1.1329 -0.0383
CH3- methyl anion B3LYP/6-31G* 1 3 1.0946 1.1329 -0.0383
CH3 Methyl radical B3LYP/6-31G* 1 3 1.0946 1.1329 -0.0383
CH3 Methyl radical B3LYP/6-31G* 1 4 1.0946 1.1329 -0.0383
CH3+ methyl cation B3LYP/6-31G* 1 4 1.0946 1.1329 -0.0383
CH3+ methyl cation B3LYP/6-31G* 1 3 1.0946 1.1329 -0.0383
CH3+ methyl cation B3LYP/6-31G* 1 2 1.0946 1.1329 -0.0383
CH3 Methyl radical B3LYP/6-31G* 1 2 1.0946 1.1329 -0.0383
CH3- methyl anion B3LYP/6-31G* 1 2 1.0946 1.1329 -0.0383
HCS- Thioformyl anion B3LYP/6-31G* 1 2 1.0997 1.1376 -0.0379
HCS Thioformyl radical B3LYP/6-31G* 1 2 1.0997 1.1376 -0.0379
HCS+ Thioformyl cation B3LYP/6-31G* 1 2 1.0997 1.1376 -0.0379
C2H3 vinyl B3LYP/6-31G* 2 3 1.2257 1.2632 -0.0375
C2H3+ vinyl cation B3LYP/6-31G* 2 3 1.2257 1.2632 -0.0375
CH2- methylene anion B3LYP/6-31G* 1 3 1.0821 1.1194 -0.0373
CH2 Methylene B3LYP/6-31G* 1 3 1.0821 1.1194 -0.0373
CH2- methylene anion B3LYP/6-31G* 1 2 1.0821 1.1194 -0.0373
CH2 Methylene B3LYP/6-31G* 1 2 1.0821 1.1194 -0.0373
CH2+ methylene cation B3LYP/6-31G* 1 3 1.0821 1.1194 -0.0373
CH2+ methylene cation B3LYP/6-31G* 1 2 1.0821 1.1194 -0.0373
BO boron monoxide B3LYP/6-31G* 1 2 1.2090 1.2461 -0.0371
BO+ boron monoxide cation B3LYP/6-31G* 1 2 1.2090 1.2461 -0.0371
BO- boron monoxide anion B3LYP/6-31G* 1 2 1.2090 1.2461 -0.0371
CH2+ methylene cation B3LYP/6-31G* 1 2 1.1194 1.1563 -0.0369
CH2+ methylene cation B3LYP/6-31G* 1 3 1.1194 1.1563 -0.0369
CH2 Methylene B3LYP/6-31G* 1 3 1.1194 1.1563 -0.0369
CH2 Methylene B3LYP/6-31G* 1 2 1.1194 1.1563 -0.0369
CH2- methylene anion B3LYP/6-31G* 1 2 1.1194 1.1563 -0.0369
CH2- methylene anion B3LYP/6-31G* 1 3 1.1194 1.1563 -0.0369
SiH2- silicon dihydride anion B3LYP/6-31+G** 1 2 1.4927 1.5295 -0.0368
SiH2 silicon dihydride B3LYP/6-31+G** 1 2 1.4927 1.5295 -0.0368
SiH2+ silicon dihydride cation B3LYP/6-31+G** 1 2 1.4927 1.5295 -0.0368
SiH2- silicon dihydride anion B3LYP/6-31+G** 1 3 1.4927 1.5295 -0.0368
SiH2 silicon dihydride B3LYP/6-31+G** 1 3 1.4927 1.5295 -0.0368
SiH2+ silicon dihydride cation B3LYP/6-31+G** 1 3 1.4927 1.5295 -0.0368
C2Cl2+ dichloroacetylene cation B3LYP/6-31G* 1 2 1.2055 1.2422 -0.0367
C2Cl2 dichloroacetylene B3LYP/6-31G* 1 2 1.2055 1.2422 -0.0367
CH2CO Ketene B3LYP/6-31+G** 2 3 1.1346 1.1713 -0.0367
CH2CO+ Ketene cation B3LYP/6-31+G** 2 3 1.1346 1.1713 -0.0367
SiH2- silicon dihydride anion B3LYP/6-31G* 1 3 1.4940 1.5306 -0.0366
SiH2 silicon dihydride B3LYP/6-31G* 1 3 1.4940 1.5306 -0.0366
SiH2+ silicon dihydride cation B3LYP/6-31G* 1 3 1.4940 1.5306 -0.0366
SiH2- silicon dihydride anion B3LYP/6-31G* 1 2 1.4940 1.5306 -0.0366
SiH2 silicon dihydride B3LYP/6-31G* 1 2 1.4940 1.5306 -0.0366
SiH2+ silicon dihydride cation B3LYP/6-31G* 1 2 1.4940 1.5306 -0.0366
CH2CO+ Ketene cation B3LYP/6-31G* 2 3 1.1348 1.1714 -0.0366
CH2CO Ketene B3LYP/6-31G* 2 3 1.1348 1.1714 -0.0366
C3H3- Propargyl anion B3LYP/6-31G* 3 6 1.0659 1.1022 -0.0363
C3H3 Propargyl radical B3LYP/6-31G* 3 6 1.0659 1.1022 -0.0363
C3H3+ Propargyl cation B3LYP/6-31G* 3 6 1.0659 1.1022 -0.0363
LiN+ Lithium Nitride cation B3LYP/6-31G* 1 2 1.8519 1.8879 -0.0360
LiN Lithium Nitride B3LYP/6-31G* 1 2 1.8519 1.8879 -0.0360
CH3CN- acetonitrile anion B3LYP/6-31G* 1 4 1.1096 1.1455 -0.0359
CH3CN Acetonitrile B3LYP/6-31G* 1 4 1.1096 1.1455 -0.0359
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 4 1.1096 1.1455 -0.0359
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 5 1.1096 1.1455 -0.0359
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 6 1.1096 1.1455 -0.0359
CH3CN Acetonitrile B3LYP/6-31G* 1 5 1.1096 1.1455 -0.0359
CH3CN Acetonitrile B3LYP/6-31G* 1 6 1.1096 1.1455 -0.0359
CH3CN- acetonitrile anion B3LYP/6-31G* 1 5 1.1096 1.1455 -0.0359
CH3CN- acetonitrile anion B3LYP/6-31G* 1 6 1.1096 1.1455 -0.0359
BeO- Beryllium monoxide anion B3LYP/6-31G* 1 2 1.3279 1.3633 -0.0354
BeO beryllium oxide B3LYP/6-31G* 1 2 1.3279 1.3633 -0.0354
BeO+ Beryllium monoxide cation B3LYP/6-31G* 1 2 1.3279 1.3633 -0.0354
SiH- silicon monohydride anion B3LYP/6-31G* 1 2 1.5393 1.5742 -0.0350
SiH Silylidyne B3LYP/6-31G* 1 2 1.5393 1.5742 -0.0350
SiH+ silicon monohydride cation B3LYP/6-31G* 1 2 1.5393 1.5742 -0.0350
HCl- hydrogen chloride anion B3LYP/6-31G* 1 2 1.2896 1.3244 -0.0348
HCl Hydrogen chloride B3LYP/6-31G* 1 2 1.2896 1.3244 -0.0348
HCl+ hydrogen chloride cation B3LYP/6-31G* 1 2 1.2896 1.3244 -0.0348
NCl- nitrogen monochloride anion B3LYP/6-31G* 1 2 1.6204 1.6552 -0.0348
NCl nitrogen monochloride B3LYP/6-31G* 1 2 1.6204 1.6552 -0.0348
NCl+ nitrogen monochloride cation B3LYP/6-31G* 1 2 1.6204 1.6552 -0.0348
CH3CN- acetonitrile anion B3LYP/6-31G* 1 4 1.0945 1.1293 -0.0348
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 4 1.0945 1.1293 -0.0348
CH3CN Acetonitrile B3LYP/6-31G* 1 4 1.0945 1.1293 -0.0348
AlS- aluminum monosulfide anion B3LYP/6-31G* 1 2 2.0209 2.0555 -0.0346
AlS Aluminum sulfide B3LYP/6-31G* 1 2 2.0209 2.0555 -0.0346
AlS+ aluminum monosulfide cation B3LYP/6-31G* 1 2 2.0209 2.0555 -0.0346
HCF Fluoromethylene B3LYP/6-31+G** 1 2 1.0911 1.1256 -0.0345
AlN+ aluminum mononitride cation B3LYP/6-31G* 1 2 1.6831 1.7173 -0.0341
AlN Aluminum nitride B3LYP/6-31G* 1 2 1.6831 1.7173 -0.0341
AlN- aluminum mononitride anion B3LYP/6-31G* 1 2 1.6831 1.7173 -0.0341
NaLi- lithium sodium anion B3LYP/6-31G* 1 2 3.3204 3.3541 -0.0337
NaLi lithium sodium B3LYP/6-31G* 1 2 3.3204 3.3541 -0.0337
NaLi+ lithium sodium cation B3LYP/6-31G* 1 2 3.3204 3.3541 -0.0337
NCO- cyanate B3LYP/6-31G* 1 2 1.1962 1.2298 -0.0336
NCO isocyanato radical B3LYP/6-31G* 1 2 1.1962 1.2298 -0.0336
C2N2 Cyanogen B3LYP/6-31G* 1 3 1.1637 1.1971 -0.0334
C2N2+ Cyanogen cation B3LYP/6-31G* 1 3 1.1637 1.1971 -0.0334
C2N2 Cyanogen B3LYP/6-31G* 2 4 1.1637 1.1971 -0.0334
C2N2+ Cyanogen cation B3LYP/6-31G* 2 4 1.1637 1.1971 -0.0334
HCCCN Cyanoacetylene B3LYP/6-31G* 2 3 1.3392 1.3723 -0.0331
HCCCN+ Cyanoacetylene cation B3LYP/6-31G* 2 3 1.3392 1.3723 -0.0331
H2CO+ formaldehyde cation B3LYP/aug-cc-pVTZ 1 2 1.2002 1.2328 -0.0325
H2CO Formaldehyde B3LYP/aug-cc-pVTZ 1 2 1.2002 1.2328 -0.0325
H2CO- formaldehyde anion B3LYP/aug-cc-pVTZ 1 2 1.2002 1.2328 -0.0325
BS- boron monosulfide anion B3LYP/6-31G* 1 2 1.5892 1.6217 -0.0325
BS boron sulfide B3LYP/6-31G* 1 2 1.5892 1.6217 -0.0325
BS+ boron monosulfide cation B3LYP/6-31G* 1 2 1.5892 1.6217 -0.0325
SiH2- silicon dihydride anion B3LYP/6-31G* 1 3 1.5306 1.5630 -0.0324
SiH2 silicon dihydride B3LYP/6-31G* 1 3 1.5306 1.5630 -0.0324
SiH2+ silicon dihydride cation B3LYP/6-31G* 1 3 1.5306 1.5630 -0.0324
SiH2- silicon dihydride anion B3LYP/6-31G* 1 2 1.5306 1.5630 -0.0324
SiH2 silicon dihydride B3LYP/6-31G* 1 2 1.5306 1.5630 -0.0324
SiH2+ silicon dihydride cation B3LYP/6-31G* 1 2 1.5306 1.5630 -0.0324
HBr- hydrogen bromide anion B3LYP/6-31G* 1 2 1.4381 1.4705 -0.0324
HBr hydrogen bromide B3LYP/6-31G* 1 2 1.4381 1.4705 -0.0324
HBr+ hydrogen bromide cation B3LYP/6-31G* 1 2 1.4381 1.4705 -0.0324
C2H Ethynyl radical B3LYP/6-31G* 1 2 1.2261 1.2581 -0.0321
C2H+ Ethynyl cation B3LYP/6-31G* 1 2 1.2261 1.2581 -0.0321
C2H- Ethynyl anion B3LYP/6-31G* 1 2 1.2261 1.2581 -0.0321
HCCCN+ Cyanoacetylene cation B3LYP/6-31G* 3 4 1.2097 1.2416 -0.0319
HCCCN Cyanoacetylene B3LYP/6-31G* 3 4 1.2097 1.2416 -0.0319
C2N2 Cyanogen B3LYP/6-31G* 1 2 1.3487 1.3802 -0.0315
C2N2+ Cyanogen cation B3LYP/6-31G* 1 2 1.3487 1.3802 -0.0315
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 2 1.6167 1.6482 -0.0314
AlH3 aluminum trihydride B3LYP/6-31G* 1 2 1.6167 1.6482 -0.0314
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 2 1.6167 1.6482 -0.0314
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 3 1.6167 1.6482 -0.0314
AlH3 aluminum trihydride B3LYP/6-31G* 1 3 1.6167 1.6482 -0.0314
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 3 1.6167 1.6482 -0.0314
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 4 1.6167 1.6482 -0.0314
AlH3 aluminum trihydride B3LYP/6-31G* 1 4 1.6167 1.6482 -0.0314
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 4 1.6167 1.6482 -0.0314
NH- Imidogen anion B3LYP/6-31G* 1 2 1.0460 1.0774 -0.0314
NH Imidogen B3LYP/6-31G* 1 2 1.0460 1.0774 -0.0314
NH+ imidogen cation B3LYP/6-31G* 1 2 1.0460 1.0774 -0.0314
C2H Ethynyl radical B3LYP/6-31G(2df,p) 1 3 1.0634 1.0948 -0.0314
C2H- Ethynyl anion B3LYP/6-31G(2df,p) 1 3 1.0634 1.0948 -0.0314
C2H+ Ethynyl cation B3LYP/6-31G(2df,p) 1 3 1.0634 1.0948 -0.0314
PO2+ Phosphorus dioxide cation B3LYP/6-31G* 1 2 1.4911 1.5223 -0.0312
PO2+ Phosphorus dioxide cation B3LYP/6-31G* 1 3 1.4911 1.5223 -0.0312
PO2 Phosphorus dioxide B3LYP/6-31G* 1 3 1.4911 1.5223 -0.0312
PO2 Phosphorus dioxide B3LYP/6-31G* 1 2 1.4911 1.5223 -0.0312
PO2- Phosphorus dioxide anion B3LYP/6-31G* 1 3 1.4911 1.5223 -0.0312
PO2- Phosphorus dioxide anion B3LYP/6-31G* 1 2 1.4911 1.5223 -0.0312
ZnCH2 Zinc methylene B3LYP/6-31G* 1 2 1.8894 1.9205 -0.0311
C2H+ Ethynyl cation B3LYP/cc-pVTZ 1 3 1.0629 1.0937 -0.0308
C2H Ethynyl radical B3LYP/cc-pVTZ 1 3 1.0629 1.0937 -0.0308
C2H- Ethynyl anion B3LYP/cc-pVTZ 1 3 1.0629 1.0937 -0.0308
C3O2 Carbon suboxide B3LYP/6-31G* 1 2 1.2775 1.3079 -0.0303
C3O2+ Carbon suboxide cation B3LYP/6-31G* 1 2 1.2775 1.3079 -0.0303
C3O2 Carbon suboxide B3LYP/6-31G* 1 3 1.2775 1.3079 -0.0303
C3O2+ Carbon suboxide cation B3LYP/6-31G* 1 3 1.2775 1.3079 -0.0303
MgS- magnesium sulfide anion B3LYP/6-31G* 1 2 2.2394 2.2695 -0.0301
MgS magnesium sulfide B3LYP/6-31G* 1 2 2.2394 2.2695 -0.0301
MgS+ magnesium sulfide cation B3LYP/6-31G* 1 2 2.2394 2.2695 -0.0301
H2O2+ Hydrogen peroxide cation B3LYP/6-31G* 1 3 0.9737 1.0036 -0.0299
H2O2+ Hydrogen peroxide cation B3LYP/6-31G* 2 4 0.9737 1.0036 -0.0299
H2O2 Hydrogen peroxide B3LYP/6-31G* 2 4 0.9737 1.0036 -0.0299
H2O2 Hydrogen peroxide B3LYP/6-31G* 1 3 0.9737 1.0036 -0.0299
SiC- silicon monocarbide anion B3LYP/6-31G* 1 2 1.6487 1.6784 -0.0297
SiC silicon monocarbide B3LYP/6-31G* 1 2 1.6487 1.6784 -0.0297
SiC+ silicon monocarbide cation B3LYP/6-31G* 1 2 1.6487 1.6784 -0.0297
NH- Imidogen anion B3LYP/6-31G* 1 2 1.0479 1.0774 -0.0296
NH Imidogen B3LYP/6-31G* 1 2 1.0479 1.0774 -0.0296
NH+ imidogen cation B3LYP/6-31G* 1 2 1.0479 1.0774 -0.0296
C2H- Ethynyl anion B3LYP/6-311G* 1 3 1.0658 1.0952 -0.0293
C2H Ethynyl radical B3LYP/6-311G* 1 3 1.0658 1.0952 -0.0293
C2H+ Ethynyl cation B3LYP/6-311G* 1 3 1.0658 1.0952 -0.0293
HCO- formyl anion B3LYP/6-31G* 1 2 1.0993 1.1284 -0.0291
HCO Formyl radical B3LYP/6-31G* 1 2 1.0993 1.1284 -0.0291
HCO+ Formyl cation B3LYP/6-31G* 1 2 1.0993 1.1284 -0.0291
C2H+ Ethynyl cation B3LYP/6-31G** 1 3 1.0691 1.0982 -0.0291
C2H Ethynyl radical B3LYP/6-31G** 1 3 1.0691 1.0982 -0.0291
C2H- Ethynyl anion B3LYP/6-31G** 1 3 1.0691 1.0982 -0.0291
C2H- Ethynyl anion B3LYP/cc-pVDZ 1 3 1.0774 1.1064 -0.0290
C2H Ethynyl radical B3LYP/cc-pVDZ 1 3 1.0774 1.1064 -0.0290
C2H+ Ethynyl cation B3LYP/cc-pVDZ 1 3 1.0774 1.1064 -0.0290
C2H+ Ethynyl cation B3LYP/6-31G 1 3 1.0654 1.0944 -0.0290
C2H Ethynyl radical B3LYP/6-31G 1 3 1.0654 1.0944 -0.0290
C2H- Ethynyl anion B3LYP/6-31G 1 3 1.0654 1.0944 -0.0290
SiP- Silicon monophosphide anion B3LYP/6-31G* 1 2 1.9949 2.0237 -0.0288
SiP Silicon monophosphide B3LYP/6-31G* 1 2 1.9949 2.0237 -0.0288
SiP+ Silicon monophosphide cation B3LYP/6-31G* 1 2 1.9949 2.0237 -0.0288
AlO Aluminum monoxide B3LYP/6-31G* 1 2 1.6183 1.6471 -0.0287
AlO+ aluminum monoxide cation B3LYP/6-31G* 1 2 1.6183 1.6471 -0.0287
AlO- Aluminum monoxide anion B3LYP/6-31G* 1 2 1.6183 1.6471 -0.0287
Ge2 Germanium dimer B3LYP/6-31G* 1 2 2.3841 2.4128 -0.0287
H2CO- formaldehyde anion B3LYP/6-31G* 2 3 1.1103 1.1388 -0.0285
H2CO- formaldehyde anion B3LYP/6-31G* 2 4 1.1103 1.1388 -0.0285
H2CO Formaldehyde B3LYP/6-31G* 2 4 1.1103 1.1388 -0.0285
H2CO Formaldehyde B3LYP/6-31G* 2 3 1.1103 1.1388 -0.0285
H2CO+ formaldehyde cation B3LYP/6-31G* 2 3 1.1103 1.1388 -0.0285
H2CO+ formaldehyde cation B3LYP/6-31G* 2 4 1.1103 1.1388 -0.0285
C2H- Ethynyl anion B3LYP/3-21G* 1 3 1.0632 1.0915 -0.0283
C2H Ethynyl radical B3LYP/3-21G* 1 3 1.0632 1.0915 -0.0283
C2H- Ethynyl anion B3LYP/3-21G 1 3 1.0632 1.0915 -0.0283
C2H+ Ethynyl cation B3LYP/3-21G* 1 3 1.0632 1.0915 -0.0283
C2H+ Ethynyl cation B3LYP/3-21G 1 3 1.0632 1.0915 -0.0283
C2H Ethynyl radical B3LYP/3-21G 1 3 1.0632 1.0915 -0.0283
CaH2 Calcium Hydride B3LYP/6-311+G(3df,2p) 1 2 2.0196 2.0476 -0.0280
CaH2 Calcium Hydride B3LYP/6-311+G(3df,2p) 1 3 2.0196 2.0476 -0.0280
C2H+ Ethynyl cation B3LYP/6-31+G** 1 3 1.0708 1.0987 -0.0279
C2H- Ethynyl anion B3LYP/6-31+G** 1 3 1.0708 1.0987 -0.0279
C2H Ethynyl radical B3LYP/6-31+G** 1 3 1.0708 1.0987 -0.0279
C2H- Ethynyl anion B3LYP/6-31G* 1 3 1.0700 1.0979 -0.0279
C2H+ Ethynyl cation B3LYP/6-31G* 1 3 1.0700 1.0979 -0.0279
C2H Ethynyl radical B3LYP/6-31G* 1 3 1.0700 1.0979 -0.0279
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 3 1.5890 1.6168 -0.0278
AlH3 aluminum trihydride B3LYP/6-31G* 1 3 1.5890 1.6168 -0.0278
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 3 1.5890 1.6168 -0.0278
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 4 1.5890 1.6168 -0.0278
AlH3 aluminum trihydride B3LYP/6-31G* 1 4 1.5890 1.6168 -0.0278
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 4 1.5890 1.6168 -0.0278
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 2 1.5890 1.6168 -0.0278
AlH3 aluminum trihydride B3LYP/6-31G* 1 2 1.5890 1.6168 -0.0278
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 2 1.5890 1.6168 -0.0278
Ne2 Neon dimer B3LYP/6-31G* 1 2 2.4783 2.5060 -0.0277
ZnCH2 Zinc methylene B3LYP/6-31G* 2 4 1.0803 1.1080 -0.0277
ZnCH2 Zinc methylene B3LYP/6-31G* 2 3 1.0803 1.1080 -0.0277
CH3OO- methylperoxy anion B3LYP/6-31G* 1 4 1.0883 1.1155 -0.0273
CH3OO methylperoxy radical B3LYP/6-31G* 1 4 1.0883 1.1155 -0.0273
CH3OO+ methylperoxy cation B3LYP/6-31G* 1 4 1.0883 1.1155 -0.0273
HNO2 Nitrous acid B3LYP/6-31+G** 3 4 1.1496 1.1768 -0.0272
HNO2+ nitrous acid cation B3LYP/6-31+G** 3 4 1.1496 1.1768 -0.0272
BH3- boron trihydride anion B3LYP/6-31G* 1 3 1.1937 1.2209 -0.0272
BH3 boron trihydride B3LYP/6-31G* 1 3 1.1937 1.2209 -0.0272
BH3+ boron trihydride cation B3LYP/6-31G* 1 3 1.1937 1.2209 -0.0272
BH3- boron trihydride anion B3LYP/6-31G* 1 4 1.1937 1.2209 -0.0272
BH3 boron trihydride B3LYP/6-31G* 1 4 1.1937 1.2209 -0.0272
BH3+ boron trihydride cation B3LYP/6-31G* 1 4 1.1937 1.2209 -0.0272
BH3- boron trihydride anion B3LYP/6-31G* 1 2 1.1937 1.2209 -0.0272
BH3 boron trihydride B3LYP/6-31G* 1 2 1.1937 1.2209 -0.0272
BH3+ boron trihydride cation B3LYP/6-31G* 1 2 1.1937 1.2209 -0.0272
AsH3+ Arsine cation B3LYP/6-31G* 1 2 1.5152 1.5423 -0.0271
AsH3 Arsine B3LYP/6-31G* 1 2 1.5152 1.5423 -0.0271
AsH3+ Arsine cation B3LYP/6-31G* 1 3 1.5152 1.5423 -0.0271
AsH3+ Arsine cation B3LYP/6-31G* 1 4 1.5152 1.5423 -0.0271
AsH3 Arsine B3LYP/6-31G* 1 3 1.5152 1.5423 -0.0271
AsH3 Arsine B3LYP/6-31G* 1 4 1.5152 1.5423 -0.0271
Na2- sodium dimer anion B3LYP/6-31G* 1 2 3.5700 3.5970 -0.0270
Na2 Sodium diatomic B3LYP/6-31G* 1 2 3.5700 3.5970 -0.0270
Na2+ sodium dimer cation B3LYP/6-31G* 1 2 3.5700 3.5970 -0.0270
C2H+ Ethynyl cation B3LYP/6-31+G** 1 3 1.0721 1.0987 -0.0266
C2H- Ethynyl anion B3LYP/6-31+G** 1 3 1.0721 1.0987 -0.0266
C2H Ethynyl radical B3LYP/6-31+G** 1 3 1.0721 1.0987 -0.0266
C2H Ethynyl radical B3LYP/cc-pVTZ 1 3 1.0674 1.0937 -0.0263
C2H- Ethynyl anion B3LYP/cc-pVTZ 1 3 1.0674 1.0937 -0.0263
C2H+ Ethynyl cation B3LYP/cc-pVTZ 1 3 1.0674 1.0937 -0.0263
C2H+ Ethynyl cation B3LYP/6-31G(2df,p) 1 3 1.0687 1.0948 -0.0262
C2H Ethynyl radical B3LYP/6-31G(2df,p) 1 3 1.0687 1.0948 -0.0262
C2H- Ethynyl anion B3LYP/6-31G(2df,p) 1 3 1.0687 1.0948 -0.0262
HCN- Hydrogen cyanide anion B3LYP/6-31G* 1 2 1.0705 1.0966 -0.0262
HCN Hydrogen cyanide B3LYP/6-31G* 1 2 1.0705 1.0966 -0.0262
HCN+ hydrogen cyanide cation B3LYP/6-31G* 1 2 1.0705 1.0966 -0.0262
C2H Ethynyl radical B3LYP/cc-pVDZ 1 3 1.0804 1.1064 -0.0260
C2H- Ethynyl anion B3LYP/cc-pVDZ 1 3 1.0804 1.1064 -0.0260
C2H+ Ethynyl cation B3LYP/cc-pVDZ 1 3 1.0804 1.1064 -0.0260
BeH- berylium monohydride anion B3LYP/6-31G* 1 2 1.3234 1.3494 -0.0260
BeH beryllium monohydride B3LYP/6-31G* 1 2 1.3234 1.3494 -0.0260
BeH+ beryllium monohydride cation B3LYP/6-31G* 1 2 1.3234 1.3494 -0.0260
CaCO3 Calcium Carbonate B3LYP/3-21G 1 4 1.3677 1.3933 -0.0256
C4H2 Diacetylene B3LYP/6-31G* 1 3 1.2122 1.2373 -0.0251
C4H2+ diacetlyene cation B3LYP/6-31G* 1 3 1.2122 1.2373 -0.0251
C4H2 Diacetylene B3LYP/6-31G* 2 4 1.2122 1.2373 -0.0251
C4H2+ diacetlyene cation B3LYP/6-31G* 2 4 1.2122 1.2373 -0.0251
HCO+ Formyl cation B3LYP/6-31+G** 1 2 1.0999 1.1249 -0.0250
HCO Formyl radical B3LYP/6-31+G** 1 2 1.0999 1.1249 -0.0250
HCO- formyl anion B3LYP/6-31+G** 1 2 1.0999 1.1249 -0.0250
HCCCN Cyanoacetylene B3LYP/6-31G* 1 2 1.1663 1.1911 -0.0248
HCCCN+ Cyanoacetylene cation B3LYP/6-31G* 1 2 1.1663 1.1911 -0.0248
C2H+ Ethynyl cation B3LYP/6-311G** 1 3 1.0702 1.0949 -0.0246
C2H Ethynyl radical B3LYP/6-311G** 1 3 1.0702 1.0949 -0.0246
C2H- Ethynyl anion B3LYP/6-311G** 1 3 1.0702 1.0949 -0.0246
OCS Carbonyl sulfide B3LYP/6-31G* 1 2 1.1404 1.1649 -0.0245
OCS+ Carbonyl sulfide cation B3LYP/6-31G* 1 2 1.1404 1.1649 -0.0245
C3H3- Propargyl anion B3LYP/6-31G* 3 6 1.0780 1.1022 -0.0242
C3H3 Propargyl radical B3LYP/6-31G* 3 6 1.0780 1.1022 -0.0242
C3H3+ Propargyl cation B3LYP/6-31G* 3 6 1.0780 1.1022 -0.0242
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 2.1026 2.1266 -0.0241
LiO- lithium oxide anion B3LYP/6-31G* 1 2 2.1026 2.1266 -0.0241
LiO lithium oxide B3LYP/6-31G* 1 2 2.1026 2.1266 -0.0241
C2H Ethynyl radical B3LYP/6-31G** 1 3 1.0741 1.0982 -0.0241
C2H- Ethynyl anion B3LYP/6-31G** 1 3 1.0741 1.0982 -0.0241
C2H+ Ethynyl cation B3LYP/6-31G** 1 3 1.0741 1.0982 -0.0241
SO3 Sulfur trioxide B3LYP/6-31G* 1 2 1.5125 1.5363 -0.0238
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 2 1.5125 1.5363 -0.0238
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 2 1.5125 1.5363 -0.0238
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 4 1.5125 1.5363 -0.0238
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 3 1.5125 1.5363 -0.0238
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 4 1.5125 1.5363 -0.0238
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 3 1.5125 1.5363 -0.0238
SO3 Sulfur trioxide B3LYP/6-31G* 1 3 1.5125 1.5363 -0.0238
SO3 Sulfur trioxide B3LYP/6-31G* 1 4 1.5125 1.5363 -0.0238
C2H Ethynyl radical B3LYP/6-31G* 1 2 1.2261 1.2498 -0.0237
C2H+ Ethynyl cation B3LYP/6-31G* 1 2 1.2261 1.2498 -0.0237
C2H- Ethynyl anion B3LYP/6-31G* 1 2 1.2261 1.2498 -0.0237
NH- Imidogen anion B3LYP/6-31G* 1 2 1.0460 1.0695 -0.0235
NH Imidogen B3LYP/6-31G* 1 2 1.0460 1.0695 -0.0235
NH+ imidogen cation B3LYP/6-31G* 1 2 1.0460 1.0695 -0.0235
CH3OO- methylperoxy anion B3LYP/6-31G* 1 4 1.0921 1.1155 -0.0234
CH3OO methylperoxy radical B3LYP/6-31G* 1 4 1.0921 1.1155 -0.0234
CH3OO+ methylperoxy cation B3LYP/6-31G* 1 4 1.0921 1.1155 -0.0234
B2+ Boron diatomic cation B3LYP/6-31G* 1 2 1.6174 1.6404 -0.0230
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6174 1.6404 -0.0230
B2- Boron diatomic anion B3LYP/6-31G* 1 2 1.6174 1.6404 -0.0230
ClOO chloroperoxy radical B3LYP/6-31+G** 2 3 1.1831 1.2060 -0.0229
ClOO+ chloroperoxy cation B3LYP/6-31+G** 2 3 1.1831 1.2060 -0.0229
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 3 1.5662 1.5890 -0.0228
AlH3 aluminum trihydride B3LYP/6-31G* 1 3 1.5662 1.5890 -0.0228
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 3 1.5662 1.5890 -0.0228
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 4 1.5662 1.5890 -0.0228
AlH3 aluminum trihydride B3LYP/6-31G* 1 4 1.5662 1.5890 -0.0228
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 4 1.5662 1.5890 -0.0228
C2H3 vinyl B3LYP/6-31+G** 1 2 1.2895 1.3122 -0.0227
C2H3+ vinyl cation B3LYP/6-31+G** 1 2 1.2895 1.3122 -0.0227
C3H3- Propargyl anion B3LYP/6-31+G** 1 2 1.3483 1.3708 -0.0226
C3H3 Propargyl radical B3LYP/6-31+G** 1 2 1.3483 1.3708 -0.0226
C3H3+ Propargyl cation B3LYP/6-31+G** 1 2 1.3483 1.3708 -0.0226
NS- nitrogen sulfide anion B3LYP/6-31G* 1 2 1.6174 1.6399 -0.0225
NS+ nitrogen sulfide cation B3LYP/6-31G* 1 2 1.6174 1.6399 -0.0225
NS Mononitrogen monosulfide B3LYP/6-31G* 1 2 1.6174 1.6399 -0.0225
PH phosphorus monohydride B3LYP/6-31G* 1 2 1.4356 1.4580 -0.0224
PH+ phosphorus monohydride cation B3LYP/6-31G* 1 2 1.4356 1.4580 -0.0224
PH- phosphorus monohydride anion B3LYP/6-31G* 1 2 1.4356 1.4580 -0.0224
NH2- amino anion B3LYP/6-31G* 1 2 1.0343 1.0565 -0.0222
NH2 Amino radical B3LYP/6-31G* 1 2 1.0343 1.0565 -0.0222
NH2+ Amino cation B3LYP/6-31G* 1 2 1.0343 1.0565 -0.0222
NH2- amino anion B3LYP/6-31G* 1 3 1.0343 1.0565 -0.0222
NH2 Amino radical B3LYP/6-31G* 1 3 1.0343 1.0565 -0.0222
NH2+ Amino cation B3LYP/6-31G* 1 3 1.0343 1.0565 -0.0222
C2H Ethynyl radical B3LYP/6-31G* 1 2 1.2036 1.2257 -0.0221
C2H- Ethynyl anion B3LYP/6-31G* 1 2 1.2036 1.2257 -0.0221
C2H+ Ethynyl cation B3LYP/6-31G* 1 2 1.2036 1.2257 -0.0221
C2H Ethynyl radical B3LYP/6-31G* 1 3 1.0758 1.0979 -0.0221
C2H+ Ethynyl cation B3LYP/6-31G* 1 3 1.0758 1.0979 -0.0221
C2H- Ethynyl anion B3LYP/6-31G* 1 3 1.0758 1.0979 -0.0221
HOCO+ Hydrocarboxyl cation B3LYP/6-31G* 2 4 0.9721 0.9941 -0.0221
HOCO Hydrocarboxyl radical B3LYP/6-31G* 2 4 0.9721 0.9941 -0.0221
C2H Ethynyl radical B3LYP/6-311G* 1 3 1.0732 1.0952 -0.0220
C2H- Ethynyl anion B3LYP/6-311G* 1 3 1.0732 1.0952 -0.0220
C2H+ Ethynyl cation B3LYP/6-311G* 1 3 1.0732 1.0952 -0.0220
Li2- lithium dimer anion B3LYP/6-31G* 1 2 3.1082 3.1301 -0.0220
Li2 Lithium diatomic B3LYP/6-31G* 1 2 3.1082 3.1301 -0.0220
Li2+ lithium diatomic cation B3LYP/6-31G* 1 2 3.1082 3.1301 -0.0220
HCS- Thioformyl anion B3LYP/6-31G* 1 3 1.6926 1.7146 -0.0219
HCS Thioformyl radical B3LYP/6-31G* 1 3 1.6926 1.7146 -0.0219
HCS+ Thioformyl cation B3LYP/6-31G* 1 3 1.6926 1.7146 -0.0219
HNO2 Nitrous acid B3LYP/6-31G* 1 2 0.9758 0.9977 -0.0219
HNO2+ nitrous acid cation B3LYP/6-31G* 1 2 0.9758 0.9977 -0.0219
CH3OO- methylperoxy anion B3LYP/6-31G* 1 5 1.0928 1.1145 -0.0218
CH3OO methylperoxy radical B3LYP/6-31G* 1 5 1.0928 1.1145 -0.0218
CH3OO+ methylperoxy cation B3LYP/6-31G* 1 5 1.0928 1.1145 -0.0218
CH3OO- methylperoxy anion B3LYP/6-31G* 1 6 1.0928 1.1145 -0.0218
CH3OO methylperoxy radical B3LYP/6-31G* 1 6 1.0928 1.1145 -0.0218
CH3OO+ methylperoxy cation B3LYP/6-31G* 1 6 1.0928 1.1145 -0.0218
NH- Imidogen anion B3LYP/6-31G* 1 2 1.0479 1.0695 -0.0217
NH Imidogen B3LYP/6-31G* 1 2 1.0479 1.0695 -0.0217
NH+ imidogen cation B3LYP/6-31G* 1 2 1.0479 1.0695 -0.0217
NNH+ Dinitrogen monohydride cation B3LYP/6-31G* 2 3 1.0402 1.0618 -0.0217
NNH Dinitrogen monohydride B3LYP/6-31G* 2 3 1.0402 1.0618 -0.0217
PH- phosphorus monohydride anion B3LYP/6-31G* 1 2 1.4365 1.4580 -0.0215
PH phosphorus monohydride B3LYP/6-31G* 1 2 1.4365 1.4580 -0.0215
PH+ phosphorus monohydride cation B3LYP/6-31G* 1 2 1.4365 1.4580 -0.0215
C3O2 Carbon suboxide B3LYP/6-31G* 2 4 1.1489 1.1704 -0.0215
C3O2+ Carbon suboxide cation B3LYP/6-31G* 2 4 1.1489 1.1704 -0.0215
C3O2 Carbon suboxide B3LYP/6-31G* 3 5 1.1489 1.1704 -0.0215
C3O2+ Carbon suboxide cation B3LYP/6-31G* 3 5 1.1489 1.1704 -0.0215
ClOO chloroperoxy radical B3LYP/6-31G* 2 3 1.1835 1.2050 -0.0214
ClOO+ chloroperoxy cation B3LYP/6-31G* 2 3 1.1835 1.2050 -0.0214
C3H3- Propargyl anion B3LYP/6-31G* 1 2 1.3480 1.3694 -0.0214
C3H3 Propargyl radical B3LYP/6-31G* 1 2 1.3480 1.3694 -0.0214
C3H3+ Propargyl cation B3LYP/6-31G* 1 2 1.3480 1.3694 -0.0214
C2H3 vinyl B3LYP/6-31G* 1 2 1.2890 1.3104 -0.0214
C2H3+ vinyl cation B3LYP/6-31G* 1 2 1.2890 1.3104 -0.0214
C2H3 vinyl B3LYP/6-31G* 2 4 1.0823 1.1036 -0.0212
C2H3+ vinyl cation B3LYP/6-31G* 2 4 1.0823 1.1036 -0.0212
PH+ phosphorus monohydride cation B3LYP/6-31G* 1 2 1.4369 1.4580 -0.0211
PH phosphorus monohydride B3LYP/6-31G* 1 2 1.4369 1.4580 -0.0211
PH- phosphorus monohydride anion B3LYP/6-31G* 1 2 1.4369 1.4580 -0.0211
CH2+ methylene cation B3LYP/6-31G* 1 3 1.0988 1.1194 -0.0207
CH2+ methylene cation B3LYP/6-31G* 1 2 1.0988 1.1194 -0.0207
CH2- methylene anion B3LYP/6-31G* 1 3 1.0988 1.1194 -0.0207
CH2- methylene anion B3LYP/6-31G* 1 2 1.0988 1.1194 -0.0207
CH2 Methylene B3LYP/6-31G* 1 3 1.0988 1.1194 -0.0207
CH2 Methylene B3LYP/6-31G* 1 2 1.0988 1.1194 -0.0207
Be2+ Beryllium diatomic cation B3LYP/6-31G* 1 2 2.2075 2.2282 -0.0207
Be2 Beryllium diatomic B3LYP/6-31G* 1 2 2.2075 2.2282 -0.0207
Be2- Beryllium dimer anion B3LYP/6-31G* 1 2 2.2075 2.2282 -0.0207
CH2OH Hydroxymethyl radical B3LYP/6-31G* 2 5 0.9690 0.9895 -0.0205
CH2OH+ hydroxymethyl cation B3LYP/6-31G* 2 5 0.9690 0.9895 -0.0205
CP- carbon monophosphide anion B3LYP/6-31G* 1 2 1.6119 1.6324 -0.0204
CP Carbon monophosphide B3LYP/6-31G* 1 2 1.6119 1.6324 -0.0204
CP+ carbon monophosphide cation B3LYP/6-31G* 1 2 1.6119 1.6324 -0.0204
C3H3N acrylonitrile B3LYP/6-31G* 1 2 1.1635 1.1838 -0.0203
C3H3N+ acrylonitrile cation B3LYP/6-31G* 1 2 1.1635 1.1838 -0.0203
AlO+ aluminum monoxide cation B3LYP/6-31G* 1 2 1.6183 1.6385 -0.0202
AlO Aluminum monoxide B3LYP/6-31G* 1 2 1.6183 1.6385 -0.0202
AlO- Aluminum monoxide anion B3LYP/6-31G* 1 2 1.6183 1.6385 -0.0202
H2CO+ formaldehyde cation B3LYP/6-31G* 2 3 1.1188 1.1388 -0.0201
H2CO Formaldehyde B3LYP/6-31G* 2 3 1.1188 1.1388 -0.0201
H2CO Formaldehyde B3LYP/6-31G* 2 4 1.1188 1.1388 -0.0201
H2CO+ formaldehyde cation B3LYP/6-31G* 2 4 1.1188 1.1388 -0.0201
H2CO- formaldehyde anion B3LYP/6-31G* 2 3 1.1188 1.1388 -0.0201
H2CO- formaldehyde anion B3LYP/6-31G* 2 4 1.1188 1.1388 -0.0201
BeS- Beryllium monosulfide anion B3LYP/6-31G* 1 2 1.8266 1.8465 -0.0199
BeS beryllium sulfide B3LYP/6-31G* 1 2 1.8266 1.8465 -0.0199
BeS+ Beryllium monosulfide cation B3LYP/6-31G* 1 2 1.8266 1.8465 -0.0199
C2H+ Ethynyl cation B3LYP/6-31G 1 3 1.0745 1.0944 -0.0198
C2H- Ethynyl anion B3LYP/6-31G 1 3 1.0745 1.0944 -0.0198
C2H Ethynyl radical B3LYP/6-31G 1 3 1.0745 1.0944 -0.0198
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 4 1.1096 1.1293 -0.0197
CH3CN- acetonitrile anion B3LYP/6-31G* 1 4 1.1096 1.1293 -0.0197
CH3CN Acetonitrile B3LYP/6-31G* 1 4 1.1096 1.1293 -0.0197
PH3 Phosphine B3LYP/6-31G* 1 3 1.4047 1.4243 -0.0196
PH3+ Phosphine cation B3LYP/6-31G* 1 3 1.4047 1.4243 -0.0196
PH3 Phosphine B3LYP/6-31G* 1 4 1.4047 1.4243 -0.0196
PH3+ Phosphine cation B3LYP/6-31G* 1 4 1.4047 1.4243 -0.0196
PH3 Phosphine B3LYP/6-31G* 1 2 1.4047 1.4243 -0.0196
PH3+ Phosphine cation B3LYP/6-31G* 1 2 1.4047 1.4243 -0.0196
PH2- Phosphino anion B3LYP/6-31G* 1 2 1.4293 1.4488 -0.0195
PH2 Phosphino radical B3LYP/6-31G* 1 2 1.4293 1.4488 -0.0195
PH2+ Phosphino cation B3LYP/6-31G* 1 2 1.4293 1.4488 -0.0195
PH2- Phosphino anion B3LYP/6-31G* 1 3 1.4293 1.4488 -0.0195
PH2 Phosphino radical B3LYP/6-31G* 1 3 1.4293 1.4488 -0.0195
PH2+ Phosphino cation B3LYP/6-31G* 1 3 1.4293 1.4488 -0.0195
HPO HPO B3LYP/6-31+G** 1 2 1.4840 1.5034 -0.0194
HPO+ HPO cation B3LYP/6-31+G** 1 2 1.4840 1.5034 -0.0194
C2H Ethynyl radical B3LYP/3-21G* 1 3 1.0724 1.0915 -0.0191
C2H- Ethynyl anion B3LYP/3-21G 1 3 1.0724 1.0915 -0.0191
C2H- Ethynyl anion B3LYP/3-21G* 1 3 1.0724 1.0915 -0.0191
C2H+ Ethynyl cation B3LYP/3-21G* 1 3 1.0724 1.0915 -0.0191
C2H+ Ethynyl cation B3LYP/3-21G 1 3 1.0724 1.0915 -0.0191
C2H Ethynyl radical B3LYP/3-21G 1 3 1.0724 1.0915 -0.0191
Mg2- magnesium dimer anion B3LYP/6-31G* 1 2 3.9256 3.9446 -0.0190
Mg2 Magnesium diatomic B3LYP/6-31G* 1 2 3.9256 3.9446 -0.0190
Mg2+ magnesium dimer cation B3LYP/6-31G* 1 2 3.9256 3.9446 -0.0190
HSO3 HOSO2 B3LYP/6-31G* 1 3 1.4605 1.4791 -0.0186
NH2- amino anion B3LYP/6-31G* 1 2 1.0383 1.0565 -0.0182
NH2 Amino radical B3LYP/6-31G* 1 2 1.0383 1.0565 -0.0182
NH2+ Amino cation B3LYP/6-31G* 1 2 1.0383 1.0565 -0.0182
NH2- amino anion B3LYP/6-31G* 1 3 1.0383 1.0565 -0.0182
NH2 Amino radical B3LYP/6-31G* 1 3 1.0383 1.0565 -0.0182
NH2+ Amino cation B3LYP/6-31G* 1 3 1.0383 1.0565 -0.0182
HOCO Hydrocarboxyl radical B3LYP/6-31G* 1 2 1.3310 1.3491 -0.0182
HOCO+ Hydrocarboxyl cation B3LYP/6-31G* 1 2 1.3310 1.3491 -0.0182
SiH- silicon monohydride anion B3LYP/6-31G* 1 2 1.5212 1.5393 -0.0181
SiH Silylidyne B3LYP/6-31G* 1 2 1.5212 1.5393 -0.0181
SiH+ silicon monohydride cation B3LYP/6-31G* 1 2 1.5212 1.5393 -0.0181
PH2- Phosphino anion B3LYP/6-31G* 1 2 1.4309 1.4488 -0.0180
PH2 Phosphino radical B3LYP/6-31G* 1 2 1.4309 1.4488 -0.0180
PH2+ Phosphino cation B3LYP/6-31G* 1 2 1.4309 1.4488 -0.0180
PH2- Phosphino anion B3LYP/6-31G* 1 3 1.4309 1.4488 -0.0180
PH2 Phosphino radical B3LYP/6-31G* 1 3 1.4309 1.4488 -0.0180
PH2+ Phosphino cation B3LYP/6-31G* 1 3 1.4309 1.4488 -0.0180
C3H3- Propargyl anion B3LYP/6-31G* 1 2 1.3516 1.3694 -0.0178
C3H3 Propargyl radical B3LYP/6-31G* 1 2 1.3516 1.3694 -0.0178
C3H3+ Propargyl cation B3LYP/6-31G* 1 2 1.3516 1.3694 -0.0178
NH2- amino anion B3LYP/6-31G* 1 2 1.0343 1.0516 -0.0173
NH2 Amino radical B3LYP/6-31G* 1 2 1.0343 1.0516 -0.0173
NH2+ Amino cation B3LYP/6-31G* 1 2 1.0343 1.0516 -0.0173
NH2- amino anion B3LYP/6-31G* 1 3 1.0343 1.0516 -0.0173
NH2 Amino radical B3LYP/6-31G* 1 3 1.0343 1.0516 -0.0173
NH2+ Amino cation B3LYP/6-31G* 1 3 1.0343 1.0516 -0.0173
C2H Ethynyl radical B3LYP/6-31G* 1 3 1.0700 1.0872 -0.0172
C2H+ Ethynyl cation B3LYP/6-31G* 1 3 1.0700 1.0872 -0.0172
C2H- Ethynyl anion B3LYP/6-31G* 1 3 1.0700 1.0872 -0.0172
SiS- silicon monosulfide anion B3LYP/6-31G* 1 2 1.9345 1.9517 -0.0172
SiS silicon monosulfide B3LYP/6-31G* 1 2 1.9345 1.9517 -0.0172
SiS+ silicon monosulfide cation B3LYP/6-31G* 1 2 1.9345 1.9517 -0.0172
HCCF Fluoroacetylene B3LYP/6-31G* 2 4 1.0644 1.0814 -0.0171
HCCF+ fluoroacetylene cation B3LYP/6-31G* 2 4 1.0644 1.0814 -0.0171
ZnCH2 Zinc methylene B3LYP/6-31G* 2 4 1.0912 1.1080 -0.0168
ZnCH2 Zinc methylene B3LYP/6-31G* 2 3 1.0912 1.1080 -0.0168
CaCO3 Calcium Carbonate B3LYP/3-21G 1 5 1.3932 1.4100 -0.0167
CH2+ methylene cation B3LYP/6-31G* 1 2 1.0821 1.0988 -0.0167
CH2+ methylene cation B3LYP/6-31G* 1 3 1.0821 1.0988 -0.0167
CH2 Methylene B3LYP/6-31G* 1 2 1.0821 1.0988 -0.0167
CH2 Methylene B3LYP/6-31G* 1 3 1.0821 1.0988 -0.0167
CH2- methylene anion B3LYP/6-31G* 1 2 1.0821 1.0988 -0.0167
CH2- methylene anion B3LYP/6-31G* 1 3 1.0821 1.0988 -0.0167
HNO+ Nitrosyl hydride cation B3LYP/6-31G* 1 2 1.0711 1.0877 -0.0167
HNO- Nitrosyl hydride anion B3LYP/6-31G* 1 2 1.0711 1.0877 -0.0167
HNO Nitrosyl hydride B3LYP/6-31G* 1 2 1.0711 1.0877 -0.0167
SiH3- silyl anion B3LYP/6-31G* 1 2 1.4725 1.4890 -0.0165
SiH3 silyl B3LYP/6-31G* 1 2 1.4725 1.4890 -0.0165
SiH3+ silyl cation B3LYP/6-31G* 1 2 1.4725 1.4890 -0.0165
SiH3+ silyl cation B3LYP/6-31G* 1 4 1.4725 1.4890 -0.0165
SiH3+ silyl cation B3LYP/6-31G* 1 3 1.4725 1.4890 -0.0165
SiH3 silyl B3LYP/6-31G* 1 3 1.4725 1.4890 -0.0165
SiH3 silyl B3LYP/6-31G* 1 4 1.4725 1.4890 -0.0165
SiH3- silyl anion B3LYP/6-31G* 1 4 1.4725 1.4890 -0.0165
SiH3- silyl anion B3LYP/6-31G* 1 3 1.4725 1.4890 -0.0165
C2H2 Acetylene B3LYP/6-31G* 1 3 1.0666 1.0831 -0.0165
C2H2+ acetylene cation B3LYP/6-31G* 1 3 1.0666 1.0831 -0.0165
C2H2 Acetylene B3LYP/6-31G* 2 4 1.0666 1.0831 -0.0165
C2H2+ acetylene cation B3LYP/6-31G* 2 4 1.0666 1.0831 -0.0165
CO Carbon monoxide B3LYP/6-31G* 1 2 1.1215 1.1379 -0.0164
CO- carbon monoxide anion B3LYP/6-31G* 1 2 1.1215 1.1379 -0.0164
CO+ carbon monoxide cation B3LYP/6-31G* 1 2 1.1215 1.1379 -0.0164
CH3CN Acetonitrile B3LYP/6-31G* 1 4 1.1293 1.1455 -0.0162
CH3CN- acetonitrile anion B3LYP/6-31G* 1 4 1.1293 1.1455 -0.0162
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 4 1.1293 1.1455 -0.0162
CH3OO- methylperoxy anion B3LYP/6-31G* 1 5 1.0984 1.1145 -0.0161
CH3OO methylperoxy radical B3LYP/6-31G* 1 5 1.0984 1.1145 -0.0161
CH3OO+ methylperoxy cation B3LYP/6-31G* 1 5 1.0984 1.1145 -0.0161
CH3OO- methylperoxy anion B3LYP/6-31G* 1 6 1.0984 1.1145 -0.0161
CH3OO methylperoxy radical B3LYP/6-31G* 1 6 1.0984 1.1145 -0.0161
CH3OO+ methylperoxy cation B3LYP/6-31G* 1 6 1.0984 1.1145 -0.0161
HPO HPO B3LYP/6-31G* 1 2 1.4843 1.5002 -0.0159
HPO+ HPO cation B3LYP/6-31G* 1 2 1.4843 1.5002 -0.0159
SH- mercapto anion B3LYP/6-31G* 1 2 1.3552 1.3710 -0.0158
SH Mercapto radical B3LYP/6-31G* 1 2 1.3552 1.3710 -0.0158
SH+ sulfur monohydride cation B3LYP/6-31G* 1 2 1.3552 1.3710 -0.0158
NH2CN cyanamide B3LYP/6-31G* 1 3 1.3324 1.3481 -0.0157
HSe- selenium monohydride anion B3LYP/6-31G* 1 2 1.4923 1.5077 -0.0154
HSe Selenium monohydride B3LYP/6-31G* 1 2 1.4923 1.5077 -0.0154
HSe+ selenium monohydride cation B3LYP/6-31G* 1 2 1.4923 1.5077 -0.0154
HSe Selenium monohydride B3LYP/6-31G* 1 2 1.4923 1.5074 -0.0152
HSe+ selenium monohydride cation B3LYP/6-31G* 1 2 1.4923 1.5074 -0.0152
HSe- selenium monohydride anion B3LYP/6-31G* 1 2 1.4923 1.5074 -0.0152
SiN+ silicon mononitride cation B3LYP/6-31G* 1 2 1.5775 1.5926 -0.0151
SiN- silicon mononitride anion B3LYP/6-31G* 1 2 1.5775 1.5926 -0.0151
SiN Silicon nitride B3LYP/6-31G* 1 2 1.5775 1.5926 -0.0151
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 4 1.0945 1.1096 -0.0151
CH3CN- acetonitrile anion B3LYP/6-31G* 1 4 1.0945 1.1096 -0.0151
CH3CN Acetonitrile B3LYP/6-31G* 1 4 1.0945 1.1096 -0.0151
CH3CN Acetonitrile B3LYP/6-31G* 1 6 1.0945 1.1096 -0.0151
CH3CN Acetonitrile B3LYP/6-31G* 1 5 1.0945 1.1096 -0.0151
CH3CN- acetonitrile anion B3LYP/6-31G* 1 6 1.0945 1.1096 -0.0151
CH3CN- acetonitrile anion B3LYP/6-31G* 1 5 1.0945 1.1096 -0.0151
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 6 1.0945 1.1096 -0.0151
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 5 1.0945 1.1096 -0.0151
CH2CH2OH 2-hydroxy ethyl radical B3LYP/6-31G* 1 2 1.4255 1.4399 -0.0144
HO2- Hydroperoxy anion B3LYP/6-31+G** 1 3 0.9659 0.9802 -0.0143
HO2 Hydroperoxy radical B3LYP/6-31+G** 1 3 0.9659 0.9802 -0.0143
HO2+ Hydroperoxy cation B3LYP/6-31+G** 1 3 0.9659 0.9802 -0.0143
H2S- Hydrogen sulfide anion B3LYP/6-31G* 1 2 1.3496 1.3638 -0.0142
H2S- Hydrogen sulfide anion B3LYP/6-31G* 1 3 1.3496 1.3638 -0.0142
H2S Hydrogen sulfide B3LYP/6-31G* 1 2 1.3496 1.3638 -0.0142
H2S Hydrogen sulfide B3LYP/6-31G* 1 3 1.3496 1.3638 -0.0142
H2S+ Hydrogen sulfide cation B3LYP/6-31G* 1 2 1.3496 1.3638 -0.0142
H2S+ Hydrogen sulfide cation B3LYP/6-31G* 1 3 1.3496 1.3638 -0.0142
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.6012 1.6152 -0.0140
LiO lithium oxide B3LYP/6-31G* 1 2 1.6012 1.6152 -0.0140
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 1.6012 1.6152 -0.0140
H2Se Hydrogen selenide B3LYP/6-31G* 1 2 1.4865 1.5004 -0.0140
H2Se+ Hydrogen selenide cation B3LYP/6-31G* 1 2 1.4865 1.5004 -0.0140
H2Se Hydrogen selenide B3LYP/6-31G* 1 3 1.4865 1.5004 -0.0140
H2Se+ Hydrogen selenide cation B3LYP/6-31G* 1 3 1.4865 1.5004 -0.0140
HCCCN+ Cyanoacetylene cation B3LYP/6-31G* 4 5 1.0678 1.0815 -0.0138
HCCCN Cyanoacetylene B3LYP/6-31G* 4 5 1.0678 1.0815 -0.0138
CCH2 vinylidene B3LYP/6-31G* 1 2 1.3041 1.3178 -0.0137
CH3CN+ Acetonitrile cation B3LYP/6-31G* 2 3 1.2132 1.2266 -0.0135
CH3CN Acetonitrile B3LYP/6-31G* 2 3 1.2132 1.2266 -0.0135
CH3CN- acetonitrile anion B3LYP/6-31G* 2 3 1.2132 1.2266 -0.0135
C2H3 vinyl B3LYP/6-31G* 2 4 1.0823 1.0958 -0.0135
C2H3+ vinyl cation B3LYP/6-31G* 2 4 1.0823 1.0958 -0.0135
C2- carbon diatomic anion B3LYP/6-31G* 1 2 1.3107 1.3242 -0.0134
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.3107 1.3242 -0.0134
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.3107 1.3242 -0.0134
SiO Silicon monoxide B3LYP/6-31G* 1 2 1.5239 1.5373 -0.0134
SiO+ silicon monoxide cation B3LYP/6-31G* 1 2 1.5239 1.5373 -0.0134
SiO- silicon monoxide anion B3LYP/6-31G* 1 2 1.5239 1.5373 -0.0134
NH2- amino anion B3LYP/6-31G* 1 2 1.0383 1.0516 -0.0132
NH2 Amino radical B3LYP/6-31G* 1 2 1.0383 1.0516 -0.0132
NH2+ Amino cation B3LYP/6-31G* 1 2 1.0383 1.0516 -0.0132
NH2- amino anion B3LYP/6-31G* 1 3 1.0383 1.0516 -0.0132
NH2 Amino radical B3LYP/6-31G* 1 3 1.0383 1.0516 -0.0132
NH2+ Amino cation B3LYP/6-31G* 1 3 1.0383 1.0516 -0.0132
PCl+ phosphorus monochloride cation B3LYP/6-31G* 1 2 2.0448 2.0580 -0.0132
PCl phosphorus chloride B3LYP/6-31G* 1 2 2.0448 2.0580 -0.0132
PCl- phosphorus monochloride anion B3LYP/6-31G* 1 2 2.0448 2.0580 -0.0132
B2+ Boron diatomic cation B3LYP/6-31G* 1 2 1.6174 1.6305 -0.0131
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6174 1.6305 -0.0131
B2- Boron diatomic anion B3LYP/6-31G* 1 2 1.6174 1.6305 -0.0131
C2H3NO3 Oxamic acid B3LYP/6-31G* 2 6 1.3426 1.3556 -0.0130
C3H3- Propargyl anion B3LYP/6-31+G** 1 2 1.3579 1.3708 -0.0130
C3H3 Propargyl radical B3LYP/6-31+G** 1 2 1.3579 1.3708 -0.0130
C3H3+ Propargyl cation B3LYP/6-31+G** 1 2 1.3579 1.3708 -0.0130
C2H3 vinyl B3LYP/6-31+G** 2 4 1.0824 1.0954 -0.0129
C2H3+ vinyl cation B3LYP/6-31+G** 2 4 1.0824 1.0954 -0.0129
HO2- Hydroperoxy anion B3LYP/6-31G* 1 3 0.9709 0.9837 -0.0128
HO2 Hydroperoxy radical B3LYP/6-31G* 1 3 0.9709 0.9837 -0.0128
HO2+ Hydroperoxy cation B3LYP/6-31G* 1 3 0.9709 0.9837 -0.0128
H2CO+ formaldehyde cation B3LYP/aug-cc-pVTZ 1 2 1.1876 1.2002 -0.0126
H2CO Formaldehyde B3LYP/aug-cc-pVTZ 1 2 1.1876 1.2002 -0.0126
H2CO- formaldehyde anion B3LYP/aug-cc-pVTZ 1 2 1.1876 1.2002 -0.0126
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 1 2 1.0993 1.1115 -0.0122
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 1 3 1.0993 1.1115 -0.0122
N2O- Nitrous oxide anion B3LYP/6-31G* 1 2 1.1343 1.1465 -0.0122
N2O Nitrous oxide B3LYP/6-31G* 1 2 1.1343 1.1465 -0.0122
N2O+ Nitrous oxide cation B3LYP/6-31G* 1 2 1.1343 1.1465 -0.0122
HOCO+ Hydrocarboxyl cation B3LYP/6-31G* 2 4 0.9721 0.9842 -0.0122
HOCO Hydrocarboxyl radical B3LYP/6-31G* 2 4 0.9721 0.9842 -0.0122
C3H3- Propargyl anion B3LYP/6-31G* 3 6 1.0659 1.0780 -0.0121
C3H3 Propargyl radical B3LYP/6-31G* 3 6 1.0659 1.0780 -0.0121
C3H3+ Propargyl cation B3LYP/6-31G* 3 6 1.0659 1.0780 -0.0121
C2H3NO3 Oxamic acid B3LYP/6-31G* 2 3 1.2165 1.2284 -0.0120
CO2- Carbon dioxide anion B3LYP/6-31G* 1 2 1.1692 1.1811 -0.0119
CO2 Carbon dioxide B3LYP/6-31G* 1 2 1.1692 1.1811 -0.0119
CO2+ Carbon dioxide cation B3LYP/6-31G* 1 2 1.1692 1.1811 -0.0119
CO2- Carbon dioxide anion B3LYP/6-31G* 1 3 1.1692 1.1811 -0.0119
CO2 Carbon dioxide B3LYP/6-31G* 1 3 1.1692 1.1811 -0.0119
CO2+ Carbon dioxide cation B3LYP/6-31G* 1 3 1.1692 1.1811 -0.0119
CF2- Difluoromethylene anion B3LYP/6-31G* 1 2 1.3131 1.3250 -0.0118
CF2- Difluoromethylene anion B3LYP/6-31G* 1 3 1.3131 1.3250 -0.0118
CF2 Difluoromethylene B3LYP/6-31G* 1 2 1.3131 1.3250 -0.0118
CF2 Difluoromethylene B3LYP/6-31G* 1 3 1.3131 1.3250 -0.0118
CF2+ Difluoromethylene cation B3LYP/6-31G* 1 2 1.3131 1.3250 -0.0118
CF2+ Difluoromethylene cation B3LYP/6-31G* 1 3 1.3131 1.3250 -0.0118
BC- boron monocarbide anion B3LYP/6-31G* 1 2 1.4206 1.4323 -0.0117
BC boron monocarbide B3LYP/6-31G* 1 2 1.4206 1.4323 -0.0117
BC+ boron monocarbide cation B3LYP/6-31G* 1 2 1.4206 1.4323 -0.0117
NF nitrogen fluoride B3LYP/6-31G* 1 2 1.3113 1.3230 -0.0117
NF- nitrogen monofluorine anion B3LYP/6-31G* 1 2 1.3113 1.3230 -0.0117
NF+ nitrogen monofluoirde cation B3LYP/6-31G* 1 2 1.3113 1.3230 -0.0117
CH3CN Acetonitrile B3LYP/6-31G* 2 3 1.2151 1.2266 -0.0116
CH3CN- acetonitrile anion B3LYP/6-31G* 2 3 1.2151 1.2266 -0.0116
CH3CN+ Acetonitrile cation B3LYP/6-31G* 2 3 1.2151 1.2266 -0.0116
HNO Nitrosyl hydride B3LYP/6-31G* 1 2 1.0763 1.0877 -0.0114
HNO- Nitrosyl hydride anion B3LYP/6-31G* 1 2 1.0763 1.0877 -0.0114
HNO+ Nitrosyl hydride cation B3LYP/6-31G* 1 2 1.0763 1.0877 -0.0114
C2H+ Ethynyl cation B3LYP/6-31G* 1 3 1.0758 1.0872 -0.0114
C2H Ethynyl radical B3LYP/6-31G* 1 3 1.0758 1.0872 -0.0114
C2H- Ethynyl anion B3LYP/6-31G* 1 3 1.0758 1.0872 -0.0114
N2- nitrogen diatomic anion B3LYP/6-31G* 1 2 1.1055 1.1169 -0.0114
N2 Nitrogen diatomic B3LYP/6-31G* 1 2 1.1055 1.1169 -0.0114
N2+ diatomic nitrogen cation B3LYP/6-31G* 1 2 1.1055 1.1169 -0.0114
C6H12 Cyclohexane B3LYP/6-31G* 1 5 1.5371 1.5484 -0.0113
C6H12 Cyclohexane B3LYP/6-31G* 2 4 1.5371 1.5484 -0.0113
C2H- Ethynyl anion B3LYP/cc-pVDZ 1 3 1.0952 1.1064 -0.0112
C2H Ethynyl radical B3LYP/cc-pVDZ 1 3 1.0952 1.1064 -0.0112
C2H+ Ethynyl cation B3LYP/cc-pVDZ 1 3 1.0952 1.1064 -0.0112
C2H+ Ethynyl cation B3LYP/6-31+G** 1 3 1.0876 1.0987 -0.0111
C2H Ethynyl radical B3LYP/6-31+G** 1 3 1.0876 1.0987 -0.0111
C2H- Ethynyl anion B3LYP/6-31+G** 1 3 1.0876 1.0987 -0.0111
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.2560 1.2669 -0.0109
C2- carbon diatomic anion B3LYP/6-31G* 1 2 1.2560 1.2669 -0.0109
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.2560 1.2669 -0.0109
C2H- Ethynyl anion B3LYP/6-31G** 1 3 1.0873 1.0982 -0.0109
C2H+ Ethynyl cation B3LYP/6-31G** 1 3 1.0873 1.0982 -0.0109
C2H Ethynyl radical B3LYP/6-31G** 1 3 1.0873 1.0982 -0.0109
H2CO Formaldehyde B3LYP/6-31+G** 1 2 1.1987 1.2096 -0.0109
H2CO- formaldehyde anion B3LYP/6-31+G** 1 2 1.1987 1.2096 -0.0109
H2CO+ formaldehyde cation B3LYP/6-31+G** 1 2 1.1987 1.2096 -0.0109
ZnCH2 Zinc methylene B3LYP/6-31G* 2 4 1.0803 1.0912 -0.0109
ZnCH2 Zinc methylene B3LYP/6-31G* 2 3 1.0803 1.0912 -0.0109
C4H2 Diacetylene B3LYP/6-31G* 3 5 1.0664 1.0772 -0.0108
C4H2+ diacetlyene cation B3LYP/6-31G* 3 5 1.0664 1.0772 -0.0108
C4H2 Diacetylene B3LYP/6-31G* 4 6 1.0664 1.0772 -0.0108
C4H2+ diacetlyene cation B3LYP/6-31G* 4 6 1.0664 1.0772 -0.0108
BC- boron monocarbide anion B3LYP/6-31G* 1 2 1.5220 1.5328 -0.0108
BC boron monocarbide B3LYP/6-31G* 1 2 1.5220 1.5328 -0.0108
BC+ boron monocarbide cation B3LYP/6-31G* 1 2 1.5220 1.5328 -0.0108
C2H Ethynyl radical B3LYP/6-31G* 1 3 1.0872 1.0979 -0.0107
C2H+ Ethynyl cation B3LYP/6-31G* 1 3 1.0872 1.0979 -0.0107
C2H- Ethynyl anion B3LYP/6-31G* 1 3 1.0872 1.0979 -0.0107
C2H- Ethynyl anion B3LYP/6-311G* 1 3 1.0845 1.0952 -0.0106
C2H Ethynyl radical B3LYP/6-311G* 1 3 1.0845 1.0952 -0.0106
C2H+ Ethynyl cation B3LYP/6-311G* 1 3 1.0845 1.0952 -0.0106
C2H+ Ethynyl cation B3LYP/cc-pVTZ 1 3 1.0831 1.0937 -0.0106
C2H Ethynyl radical B3LYP/cc-pVTZ 1 3 1.0831 1.0937 -0.0106
C2H- Ethynyl anion B3LYP/cc-pVTZ 1 3 1.0831 1.0937 -0.0106
BO- boron monoxide anion B3LYP/6-31G* 1 2 1.1984 1.2090 -0.0106
BO boron monoxide B3LYP/6-31G* 1 2 1.1984 1.2090 -0.0106
BO+ boron monoxide cation B3LYP/6-31G* 1 2 1.1984 1.2090 -0.0106
C2H4F2 1,2-difluoroethane B3LYP/6-31G* 1 2 1.5096 1.5202 -0.0105
SO2- Sulfur dioxide anion B3LYP/6-31+G** 1 2 1.4550 1.4655 -0.0105
SO2 Sulfur dioxide B3LYP/6-31+G** 1 2 1.4550 1.4655 -0.0105
SO2+ Sulfur dioxide cation B3LYP/6-31+G** 1 2 1.4550 1.4655 -0.0105
SO2- Sulfur dioxide anion B3LYP/6-31+G** 1 3 1.4550 1.4655 -0.0105
SO2 Sulfur dioxide B3LYP/6-31+G** 1 3 1.4550 1.4655 -0.0105
SO2+ Sulfur dioxide cation B3LYP/6-31+G** 1 3 1.4550 1.4655 -0.0105
BN- boron nitride anion B3LYP/6-31G* 1 2 1.3251 1.3353 -0.0102
BN boron nitride B3LYP/6-31G* 1 2 1.3251 1.3353 -0.0102
BN+ boron nitride cation B3LYP/6-31G* 1 2 1.3251 1.3353 -0.0102
SiP- Silicon monophosphide anion B3LYP/6-31G* 1 2 2.2516 2.2617 -0.0101
SiP Silicon monophosphide B3LYP/6-31G* 1 2 2.2516 2.2617 -0.0101
SiP+ Silicon monophosphide cation B3LYP/6-31G* 1 2 2.2516 2.2617 -0.0101
C2H- Ethynyl anion B3LYP/6-311G** 1 3 1.0848 1.0949 -0.0100
C2H+ Ethynyl cation B3LYP/6-311G** 1 3 1.0848 1.0949 -0.0100
C2H Ethynyl radical B3LYP/6-311G** 1 3 1.0848 1.0949 -0.0100
CN- cyanide anion B3LYP/6-31G* 1 2 1.1740 1.1841 -0.0100
CN Cyano radical B3LYP/6-31G* 1 2 1.1740 1.1841 -0.0100
CN+ Cyano cation B3LYP/6-31G* 1 2 1.1740 1.1841 -0.0100
BN- boron nitride anion B3LYP/6-31G* 1 2 1.2708 1.2808 -0.0100
BN boron nitride B3LYP/6-31G* 1 2 1.2708 1.2808 -0.0100
BN+ boron nitride cation B3LYP/6-31G* 1 2 1.2708 1.2808 -0.0100
B2- Boron diatomic anion B3LYP/6-31G* 1 2 1.6305 1.6404 -0.0099
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6305 1.6404 -0.0099
B2+ Boron diatomic cation B3LYP/6-31G* 1 2 1.6305 1.6404 -0.0099
HOCO Hydrocarboxyl radical B3LYP/6-31G* 2 4 0.9842 0.9941 -0.0099
HOCO+ Hydrocarboxyl cation B3LYP/6-31G* 2 4 0.9842 0.9941 -0.0099
C5H11N Piperidine B3LYP/6-31G* 7 15 1.1000 1.1099 -0.0099
C5H11N Piperidine B3LYP/6-31G* 6 14 1.1000 1.1099 -0.0099
NH3 Ammonia B3LYP/6-31G* 1 3 1.0194 1.0291 -0.0097
NH3+ ammonia cation B3LYP/6-31G* 1 3 1.0194 1.0291 -0.0097
NH3 Ammonia B3LYP/6-31G* 1 4 1.0194 1.0291 -0.0097
NH3+ ammonia cation B3LYP/6-31G* 1 4 1.0194 1.0291 -0.0097
NH3 Ammonia B3LYP/6-31G* 1 2 1.0194 1.0291 -0.0097
NH3+ ammonia cation B3LYP/6-31G* 1 2 1.0194 1.0291 -0.0097
C2H+ Ethynyl cation B3LYP/6-31G(2df,p) 1 3 1.0852 1.0948 -0.0097
C2H Ethynyl radical B3LYP/6-31G(2df,p) 1 3 1.0852 1.0948 -0.0097
C2H- Ethynyl anion B3LYP/6-31G(2df,p) 1 3 1.0852 1.0948 -0.0097
C2H- Ethynyl anion B3LYP/6-31G 1 3 1.0849 1.0944 -0.0094
C2H Ethynyl radical B3LYP/6-31G 1 3 1.0849 1.0944 -0.0094
C2H+ Ethynyl cation B3LYP/6-31G 1 3 1.0849 1.0944 -0.0094
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 5 7 1.4118 1.4212 -0.0094
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 4 6 1.4118 1.4212 -0.0094
C2H3NO3 Oxamic acid B3LYP/6-31G* 5 9 0.9765 0.9859 -0.0094
C5H11N Piperidine B3LYP/6-31+G** 7 15 1.0998 1.1092 -0.0093
C5H11N Piperidine B3LYP/6-31+G** 6 14 1.0998 1.1092 -0.0093
C2H+ Ethynyl cation B3LYP/3-21G* 1 3 1.0827 1.0915 -0.0088
C2H+ Ethynyl cation B3LYP/3-21G 1 3 1.0827 1.0915 -0.0088
C2H Ethynyl radical B3LYP/3-21G 1 3 1.0827 1.0915 -0.0088
C2H Ethynyl radical B3LYP/3-21G* 1 3 1.0827 1.0915 -0.0088
C2H- Ethynyl anion B3LYP/3-21G 1 3 1.0827 1.0915 -0.0088
C2H- Ethynyl anion B3LYP/3-21G* 1 3 1.0827 1.0915 -0.0088
CH2CO+ Ketene cation B3LYP/6-31G* 1 4 1.0827 1.0914 -0.0087
CH2CO+ Ketene cation B3LYP/6-31G* 1 5 1.0827 1.0914 -0.0087
CH2CO Ketene B3LYP/6-31G* 1 5 1.0827 1.0914 -0.0087
CH2CO Ketene B3LYP/6-31G* 1 4 1.0827 1.0914 -0.0087
AlO- Aluminum monoxide anion B3LYP/6-31G* 1 2 1.6385 1.6471 -0.0086
AlO Aluminum monoxide B3LYP/6-31G* 1 2 1.6385 1.6471 -0.0086
AlO+ aluminum monoxide cation B3LYP/6-31G* 1 2 1.6385 1.6471 -0.0086
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 1 3 2.2184 2.2269 -0.0086
SH+ sulfur monohydride cation B3LYP/6-31G* 1 2 1.3625 1.3710 -0.0085
SH Mercapto radical B3LYP/6-31G* 1 2 1.3625 1.3710 -0.0085
SH- mercapto anion B3LYP/6-31G* 1 2 1.3625 1.3710 -0.0085
H2CO- formaldehyde anion B3LYP/6-31G* 2 4 1.1103 1.1188 -0.0085
H2CO- formaldehyde anion B3LYP/6-31G* 2 3 1.1103 1.1188 -0.0085
H2CO Formaldehyde B3LYP/6-31G* 2 4 1.1103 1.1188 -0.0085
H2CO Formaldehyde B3LYP/6-31G* 2 3 1.1103 1.1188 -0.0085
H2CO+ formaldehyde cation B3LYP/6-31G* 2 4 1.1103 1.1188 -0.0085
H2CO+ formaldehyde cation B3LYP/6-31G* 2 3 1.1103 1.1188 -0.0085
CP- carbon monophosphide anion B3LYP/6-31G* 1 2 1.5568 1.5653 -0.0085
CP Carbon monophosphide B3LYP/6-31G* 1 2 1.5568 1.5653 -0.0085
CP+ carbon monophosphide cation B3LYP/6-31G* 1 2 1.5568 1.5653 -0.0085
C2H- Ethynyl anion B3LYP/6-31G* 1 2 1.2498 1.2581 -0.0084
C2H Ethynyl radical B3LYP/6-31G* 1 2 1.2498 1.2581 -0.0084
C2H+ Ethynyl cation B3LYP/6-31G* 1 2 1.2498 1.2581 -0.0084
CN- cyanide anion B3LYP/6-31G* 1 2 1.1740 1.1824 -0.0083
CN Cyano radical B3LYP/6-31G* 1 2 1.1740 1.1824 -0.0083
CN+ Cyano cation B3LYP/6-31G* 1 2 1.1740 1.1824 -0.0083
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 1 5 1.3953 1.4035 -0.0082
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 1 4 1.3953 1.4035 -0.0082
SO2- Sulfur dioxide anion B3LYP/6-31G* 1 3 1.4555 1.4637 -0.0082
SO2 Sulfur dioxide B3LYP/6-31G* 1 3 1.4555 1.4637 -0.0082
SO2+ Sulfur dioxide cation B3LYP/6-31G* 1 3 1.4555 1.4637 -0.0082
SO2- Sulfur dioxide anion B3LYP/6-31G* 1 2 1.4555 1.4637 -0.0082
SO2 Sulfur dioxide B3LYP/6-31G* 1 2 1.4555 1.4637 -0.0082
SO2+ Sulfur dioxide cation B3LYP/6-31G* 1 2 1.4555 1.4637 -0.0082
CH2CH2OH 2-hydroxy ethyl radical B3LYP/6-31G* 2 5 1.1019 1.1101 -0.0082
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 5 1.0945 1.1025 -0.0080
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 6 1.0945 1.1025 -0.0080
CH3CN- acetonitrile anion B3LYP/6-31G* 1 6 1.0945 1.1025 -0.0080
CH3CN- acetonitrile anion B3LYP/6-31G* 1 5 1.0945 1.1025 -0.0080
CH3CN Acetonitrile B3LYP/6-31G* 1 5 1.0945 1.1025 -0.0080
CH3CN Acetonitrile B3LYP/6-31G* 1 6 1.0945 1.1025 -0.0080
NH- Imidogen anion B3LYP/6-31G* 1 2 1.0695 1.0774 -0.0079
NH Imidogen B3LYP/6-31G* 1 2 1.0695 1.0774 -0.0079
NH+ imidogen cation B3LYP/6-31G* 1 2 1.0695 1.0774 -0.0079
C3H3- Propargyl anion B3LYP/6-31G* 1 5 1.0856 1.0934 -0.0078
C3H3 Propargyl radical B3LYP/6-31G* 1 5 1.0856 1.0934 -0.0078
C3H3+ Propargyl cation B3LYP/6-31G* 1 5 1.0856 1.0934 -0.0078
C3H3- Propargyl anion B3LYP/6-31G* 1 4 1.0856 1.0934 -0.0078
C3H3 Propargyl radical B3LYP/6-31G* 1 4 1.0856 1.0934 -0.0078
C3H3+ Propargyl cation B3LYP/6-31G* 1 4 1.0856 1.0934 -0.0078
C2H3 vinyl B3LYP/6-31G* 2 4 1.0958 1.1036 -0.0078
C2H3+ vinyl cation B3LYP/6-31G* 2 4 1.0958 1.1036 -0.0078
CH2OH Hydroxymethyl radical B3LYP/6-31G* 1 3 1.0838 1.0915 -0.0077
CH2OH+ hydroxymethyl cation B3LYP/6-31G* 1 3 1.0838 1.0915 -0.0077
ClO- chlorine monoxide anion B3LYP/6-31G* 1 2 1.5046 1.5122 -0.0076
ClO Monochlorine monoxide B3LYP/6-31G* 1 2 1.5046 1.5122 -0.0076
ClO+ chlorine monoxide cation B3LYP/6-31G* 1 2 1.5046 1.5122 -0.0076
HCN- Hydrogen cyanide anion B3LYP/6-31G* 1 3 1.2169 1.2244 -0.0075
HCN Hydrogen cyanide B3LYP/6-31G* 1 3 1.2169 1.2244 -0.0075
HCN+ hydrogen cyanide cation B3LYP/6-31G* 1 3 1.2169 1.2244 -0.0075
HSe- selenium monohydride anion B3LYP/6-31G* 1 2 1.4923 1.4998 -0.0075
HSe+ selenium monohydride cation B3LYP/6-31G* 1 2 1.4923 1.4998 -0.0075
HSe Selenium monohydride B3LYP/6-31G* 1 2 1.4923 1.4998 -0.0075
H2OH2O water dimer B3LYP/3-21G 3 6 0.9958 1.0031 -0.0073
C2HF3 Trifluoroethylene B3LYP/6-31G* 2 6 1.0814 1.0887 -0.0073
C2HF3+ Trifluoroethylene cation B3LYP/6-31G* 2 6 1.0814 1.0887 -0.0073
HCS- Thioformyl anion B3LYP/6-31G* 1 2 1.0865 1.0937 -0.0072
HCS Thioformyl radical B3LYP/6-31G* 1 2 1.0865 1.0937 -0.0072
HCS+ Thioformyl cation B3LYP/6-31G* 1 2 1.0865 1.0937 -0.0072
SH- mercapto anion B3LYP/6-31G* 1 2 1.3552 1.3623 -0.0072
SH Mercapto radical B3LYP/6-31G* 1 2 1.3552 1.3623 -0.0072
SH+ sulfur monohydride cation B3LYP/6-31G* 1 2 1.3552 1.3623 -0.0072
CH3CN Acetonitrile B3LYP/6-31G* 1 6 1.1025 1.1096 -0.0071
CH3CN Acetonitrile B3LYP/6-31G* 1 5 1.1025 1.1096 -0.0071
CH3CN- acetonitrile anion B3LYP/6-31G* 1 5 1.1025 1.1096 -0.0071
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 5 1.1025 1.1096 -0.0071
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 6 1.1025 1.1096 -0.0071
CH3CN- acetonitrile anion B3LYP/6-31G* 1 6 1.1025 1.1096 -0.0071
P2 Phosphorus diatomic B3LYP/6-31G* 1 2 1.9937 2.0007 -0.0070
P2- phosphorus dimer anion B3LYP/6-31G* 1 2 1.9937 2.0007 -0.0070
P2+ phosphorus dimer cation B3LYP/6-31G* 1 2 1.9937 2.0007 -0.0070
HSe Selenium monohydride B3LYP/6-31G* 1 2 1.5007 1.5077 -0.0070
HSe+ selenium monohydride cation B3LYP/6-31G* 1 2 1.5007 1.5077 -0.0070
HSe- selenium monohydride anion B3LYP/6-31G* 1 2 1.5007 1.5077 -0.0070
C3H3- Propargyl anion B3LYP/6-31G* 1 4 1.0856 1.0924 -0.0068
C3H3 Propargyl radical B3LYP/6-31G* 1 4 1.0856 1.0924 -0.0068
C3H3+ Propargyl cation B3LYP/6-31G* 1 4 1.0856 1.0924 -0.0068
C3H3- Propargyl anion B3LYP/6-31G* 1 5 1.0856 1.0924 -0.0068
C3H3 Propargyl radical B3LYP/6-31G* 1 5 1.0856 1.0924 -0.0068
C3H3+ Propargyl cation B3LYP/6-31G* 1 5 1.0856 1.0924 -0.0068
HSe- selenium monohydride anion B3LYP/6-31G* 1 2 1.5007 1.5074 -0.0067
HSe+ selenium monohydride cation B3LYP/6-31G* 1 2 1.5007 1.5074 -0.0067
HSe Selenium monohydride B3LYP/6-31G* 1 2 1.5007 1.5074 -0.0067
PN+ phosphorus nitride cation B3LYP/6-31G* 1 2 1.4880 1.4947 -0.0067
PN Phosphorus mononitride B3LYP/6-31G* 1 2 1.4880 1.4947 -0.0067
PN- phosphorus nitride anion B3LYP/6-31G* 1 2 1.4880 1.4947 -0.0067
H2CO Formaldehyde B3LYP/6-31G* 1 2 1.1998 1.2064 -0.0066
H2CO+ formaldehyde cation B3LYP/6-31G* 1 2 1.1998 1.2064 -0.0066
H2CO- formaldehyde anion B3LYP/6-31G* 1 2 1.1998 1.2064 -0.0066
NH2CN cyanamide B3LYP/6-31G* 3 4 1.0080 1.0143 -0.0063
NH2CN cyanamide B3LYP/6-31G* 3 5 1.0080 1.0143 -0.0063
N3- azide anion B3LYP/6-31G* 1 2 1.1842 1.1902 -0.0061
N3 azide radical B3LYP/6-31G* 1 2 1.1842 1.1902 -0.0061
N3- azide anion B3LYP/6-31G* 1 3 1.1842 1.1902 -0.0061
N3 azide radical B3LYP/6-31G* 1 3 1.1842 1.1902 -0.0061
CH2CH2OH 2-hydroxy ethyl radical B3LYP/6-31G* 2 3 1.4831 1.4888 -0.0058
C2H Ethynyl radical B3LYP/6-31G* 1 3 1.0700 1.0758 -0.0058
C2H+ Ethynyl cation B3LYP/6-31G* 1 3 1.0700 1.0758 -0.0058
C2H- Ethynyl anion B3LYP/6-31G* 1 3 1.0700 1.0758 -0.0058
Na2O disodium monoxide B3LYP/6-31G* 1 3 1.9659 1.9716 -0.0057
Na2O disodium monoxide B3LYP/6-31G* 1 2 1.9659 1.9716 -0.0057
C6H12 2-Hexene, (E)- B3LYP/6-31G* 4 5 1.5352 1.5409 -0.0057
CH3OO- methylperoxy anion B3LYP/6-31G* 1 5 1.0928 1.0984 -0.0056
CH3OO methylperoxy radical B3LYP/6-31G* 1 5 1.0928 1.0984 -0.0056
CH3OO+ methylperoxy cation B3LYP/6-31G* 1 5 1.0928 1.0984 -0.0056
CH3OO- methylperoxy anion B3LYP/6-31G* 1 6 1.0928 1.0984 -0.0056
CH3OO methylperoxy radical B3LYP/6-31G* 1 6 1.0928 1.0984 -0.0056
CH3OO+ methylperoxy cation B3LYP/6-31G* 1 6 1.0928 1.0984 -0.0056
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 7 12 1.0966 1.1022 -0.0056
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 6 10 1.0966 1.1022 -0.0056
CH3CO- Acetyl anion B3LYP/6-31G* 1 5 1.0951 1.1006 -0.0055
CH3CO- Acetyl anion B3LYP/6-31G* 1 6 1.0951 1.1006 -0.0055
CH3CO Acetyl radical B3LYP/6-31G* 1 5 1.0951 1.1006 -0.0055
CH3CO Acetyl radical B3LYP/6-31G* 1 6 1.0951 1.1006 -0.0055
CH3CO+ acetyl cation B3LYP/6-31G* 1 5 1.0951 1.1006 -0.0055
CH3CO+ acetyl cation B3LYP/6-31G* 1 6 1.0951 1.1006 -0.0055
CH2OH Hydroxymethyl radical B3LYP/6-31G* 1 4 1.0888 1.0943 -0.0054
CH2OH+ hydroxymethyl cation B3LYP/6-31G* 1 4 1.0888 1.0943 -0.0054
N2O- Nitrous oxide anion B3LYP/6-31G* 2 3 1.1925 1.1979 -0.0054
N2O Nitrous oxide B3LYP/6-31G* 2 3 1.1925 1.1979 -0.0054
N2O+ Nitrous oxide cation B3LYP/6-31G* 2 3 1.1925 1.1979 -0.0054
C2H3NO3 Oxamic acid B3LYP/6-31G* 1 4 1.2087 1.2141 -0.0053
HNO+ Nitrosyl hydride cation B3LYP/6-31G* 1 2 1.0711 1.0763 -0.0052
HNO Nitrosyl hydride B3LYP/6-31G* 1 2 1.0711 1.0763 -0.0052
HNO- Nitrosyl hydride anion B3LYP/6-31G* 1 2 1.0711 1.0763 -0.0052
H2OHCOOH Water formic acid dimer 1 B3LYP/aug-cc-pVTZ 1 3 2.2083 2.2135 -0.0052
C5H4O2 furfural B3LYP/6-31G* 1 4 1.3698 1.3749 -0.0051
HSO3 HOSO2 B3LYP/6-31G* 2 5 0.9726 0.9777 -0.0051
SCN- thiocyanide anion B3LYP/6-31G* 1 3 1.1806 1.1857 -0.0051
SCN thiocyanato radical B3LYP/6-31G* 1 3 1.1806 1.1857 -0.0051
C2H3NO3 Oxamic acid B3LYP/6-31G* 1 5 1.3316 1.3366 -0.0050
HOCO+ Hydrocarboxyl cation B3LYP/6-31G* 1 3 1.1873 1.1923 -0.0050
HOCO Hydrocarboxyl radical B3LYP/6-31G* 1 3 1.1873 1.1923 -0.0050
NH2- amino anion B3LYP/6-31G* 1 3 1.0516 1.0565 -0.0049
NH2 Amino radical B3LYP/6-31G* 1 3 1.0516 1.0565 -0.0049
NH2+ Amino cation B3LYP/6-31G* 1 3 1.0516 1.0565 -0.0049
NH2- amino anion B3LYP/6-31G* 1 2 1.0516 1.0565 -0.0049
NH2 Amino radical B3LYP/6-31G* 1 2 1.0516 1.0565 -0.0049
NH2+ Amino cation B3LYP/6-31G* 1 2 1.0516 1.0565 -0.0049
C2H4- Ethylene anion B3LYP/6-31G* 2 6 1.0875 1.0922 -0.0047
C2H4 Ethylene B3LYP/6-31G* 2 6 1.0875 1.0922 -0.0047
C2H4+ Ethylene cation B3LYP/6-31G* 2 6 1.0875 1.0922 -0.0047
C2H4- Ethylene anion B3LYP/6-31G* 1 4 1.0875 1.0922 -0.0047
C2H4 Ethylene B3LYP/6-31G* 1 4 1.0875 1.0922 -0.0047
C2H4+ Ethylene cation B3LYP/6-31G* 1 4 1.0875 1.0922 -0.0047
C2H4- Ethylene anion B3LYP/6-31G* 2 5 1.0875 1.0922 -0.0047
C2H4 Ethylene B3LYP/6-31G* 2 5 1.0875 1.0922 -0.0047
C2H4+ Ethylene cation B3LYP/6-31G* 2 5 1.0875 1.0922 -0.0047
C2H4- Ethylene anion B3LYP/6-31G* 1 3 1.0875 1.0922 -0.0047
C2H4 Ethylene B3LYP/6-31G* 1 3 1.0875 1.0922 -0.0047
C2H4+ Ethylene cation B3LYP/6-31G* 1 3 1.0875 1.0922 -0.0047
CH3NO2 Methane, nitro- B3LYP/6-31G* 1 3 1.0876 1.0923 -0.0047
C2H4- Ethylene anion B3LYP/6-31G* 1 4 1.0875 1.0922 -0.0047
C2H4 Ethylene B3LYP/6-31G* 1 4 1.0875 1.0922 -0.0047
C2H4+ Ethylene cation B3LYP/6-31G* 1 4 1.0875 1.0922 -0.0047
C2H4- Ethylene anion B3LYP/6-31G* 1 3 1.0875 1.0922 -0.0047
C2H4 Ethylene B3LYP/6-31G* 1 3 1.0875 1.0922 -0.0047
C2H4+ Ethylene cation B3LYP/6-31G* 1 3 1.0875 1.0922 -0.0047
C2H4- Ethylene anion B3LYP/6-31G* 2 6 1.0875 1.0922 -0.0047
C2H4 Ethylene B3LYP/6-31G* 2 6 1.0875 1.0922 -0.0047
C2H4+ Ethylene cation B3LYP/6-31G* 2 6 1.0875 1.0922 -0.0047
C2H4- Ethylene anion B3LYP/6-31G* 2 5 1.0875 1.0922 -0.0047
C2H4 Ethylene B3LYP/6-31G* 2 5 1.0875 1.0922 -0.0047
C2H4+ Ethylene cation B3LYP/6-31G* 2 5 1.0875 1.0922 -0.0047
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 4 1.4175 1.4222 -0.0046
BF3 Borane, trifluoro- B3LYP/6-31G* 1 4 1.4175 1.4222 -0.0046
BF3+ boron trifluoride cation B3LYP/6-31G* 1 4 1.4175 1.4222 -0.0046
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 3 1.4175 1.4222 -0.0046
BF3 Borane, trifluoro- B3LYP/6-31G* 1 3 1.4175 1.4222 -0.0046
BF3+ boron trifluoride cation B3LYP/6-31G* 1 3 1.4175 1.4222 -0.0046
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 2 1.4175 1.4222 -0.0046
BF3 Borane, trifluoro- B3LYP/6-31G* 1 2 1.4175 1.4222 -0.0046
BF3+ boron trifluoride cation B3LYP/6-31G* 1 2 1.4175 1.4222 -0.0046
CCH2 vinylidene B3LYP/6-31G* 1 4 1.0906 1.0952 -0.0046
CCH2 vinylidene B3LYP/6-31G* 1 3 1.0906 1.0952 -0.0046
H2OHCOOH Water formic acid dimer 1 B3LYP/6-31+G** 1 3 2.2160 2.2205 -0.0045
H2CO- formaldehyde anion B3LYP/3-21G 1 2 1.2229 1.2272 -0.0043
H2CO+ formaldehyde cation B3LYP/3-21G 1 2 1.2229 1.2272 -0.0043
H2CO Formaldehyde B3LYP/3-21G 1 2 1.2229 1.2272 -0.0043
C3H3- Propargyl anion B3LYP/6-31G* 2 3 1.2283 1.2326 -0.0043
C3H3 Propargyl radical B3LYP/6-31G* 2 3 1.2283 1.2326 -0.0043
C3H3+ Propargyl cation B3LYP/6-31G* 2 3 1.2283 1.2326 -0.0043
OH- hydroxide anion B3LYP/6-31G* 1 2 0.9831 0.9874 -0.0043
OH Hydroxyl radical B3LYP/6-31G* 1 2 0.9831 0.9874 -0.0043
OH+ hydoxyl cation B3LYP/6-31G* 1 2 0.9831 0.9874 -0.0043
SCl- sulfur monochloride anion B3LYP/6-31G* 1 2 1.9138 1.9180 -0.0042
SCl sulfur monochloride B3LYP/6-31G* 1 2 1.9138 1.9180 -0.0042
SCl+ sulfur monochloride cation B3LYP/6-31G* 1 2 1.9138 1.9180 -0.0042
C3H5 Allyl radical B3LYP/6-31G* 1 2 1.0866 1.0907 -0.0041
C3H5+ Allyl cation B3LYP/6-31G* 1 2 1.0866 1.0907 -0.0041
C5H11 2-Methylbut-2-yl radical B3LYP/6-31G* 9 11 1.1044 1.1085 -0.0041
NH2- amino anion B3LYP/6-31G* 1 2 1.0343 1.0384 -0.0041
NH2 Amino radical B3LYP/6-31G* 1 2 1.0343 1.0384 -0.0041
NH2+ Amino cation B3LYP/6-31G* 1 2 1.0343 1.0384 -0.0041
NH2- amino anion B3LYP/6-31G* 1 3 1.0343 1.0384 -0.0041
NH2 Amino radical B3LYP/6-31G* 1 3 1.0343 1.0384 -0.0041
NH2+ Amino cation B3LYP/6-31G* 1 3 1.0343 1.0384 -0.0041
C3H5 Allyl radical B3LYP/6-31G* 4 6 1.0849 1.0889 -0.0040
C3H5+ Allyl cation B3LYP/6-31G* 4 6 1.0849 1.0889 -0.0040
C3H5 Allyl radical B3LYP/6-31G* 3 5 1.0849 1.0889 -0.0040
C3H5+ Allyl cation B3LYP/6-31G* 3 5 1.0849 1.0889 -0.0040
CH2ClCH2CH3 Propane, 1-chloro- B3LYP/6-31G* 2 3 1.5304 1.5343 -0.0040
CH2ClCH2CH3 Propane, 1-chloro- B3LYP/6-31G* 2 7 1.0962 1.1001 -0.0039
CH3CO Acetyl radical B3LYP/6-31G* 1 4 1.0967 1.1006 -0.0039
CH3CO- Acetyl anion B3LYP/6-31G* 1 4 1.0967 1.1006 -0.0039
CH3CO+ acetyl cation B3LYP/6-31G* 1 4 1.0967 1.1006 -0.0039
CH2ClCH2CH3 Propane, 1-chloro- B3LYP/6-31G* 1 4 1.8203 1.8242 -0.0039
CH3OO- methylperoxy anion B3LYP/6-31G* 1 4 1.0883 1.0921 -0.0038
CH3OO methylperoxy radical B3LYP/6-31G* 1 4 1.0883 1.0921 -0.0038
CH3OO+ methylperoxy cation B3LYP/6-31G* 1 4 1.0883 1.0921 -0.0038
H2OH2O water dimer B3LYP/6-311+G(3df,2pd) 1 3 1.9550 1.9587 -0.0037
C6H12 Cyclohexane B3LYP/6-31G* 6 12 1.0968 1.1004 -0.0036
C6H12 Cyclohexane B3LYP/6-31G* 3 9 1.0968 1.1004 -0.0036
C3H5 Allyl radical B3LYP/6-31+G** 1 2 1.0864 1.0901 -0.0036
C3H5+ Allyl cation B3LYP/6-31+G** 1 2 1.0864 1.0901 -0.0036
CH3CH2CH2CH3 Butane B3LYP/6-31G* 1 2 1.5342 1.5378 -0.0036
C3H3- Propargyl anion B3LYP/6-31G* 1 2 1.3480 1.3515 -0.0036
C3H3 Propargyl radical B3LYP/6-31G* 1 2 1.3480 1.3515 -0.0036
C3H3+ Propargyl cation B3LYP/6-31G* 1 2 1.3480 1.3515 -0.0036
ClOO chloroperoxy radical B3LYP/6-31+G** 1 2 2.3164 2.3199 -0.0035
ClOO+ chloroperoxy cation B3LYP/6-31+G** 1 2 2.3164 2.3199 -0.0035
CH2CH2OH 2-hydroxy ethyl radical B3LYP/6-31G* 2 6 1.1019 1.1054 -0.0035
PS- phosphorus monosulfide anion B3LYP/6-31G* 1 2 2.0338 2.0371 -0.0033
PS phosphorus sulfide B3LYP/6-31G* 1 2 2.0338 2.0371 -0.0033
PS+ phosphorus monosulfide cation B3LYP/6-31G* 1 2 2.0338 2.0371 -0.0033
C3H3N acrylonitrile B3LYP/6-31G* 3 4 1.0875 1.0908 -0.0033
C3H3N+ acrylonitrile cation B3LYP/6-31G* 3 4 1.0875 1.0908 -0.0033
Se2 Selenium diatomic B3LYP/6-31G* 1 2 2.1905 2.1938 -0.0033
Se2- selenium dimer anion B3LYP/6-31G* 1 2 2.1905 2.1938 -0.0033
Se2+ selenium dimer cation B3LYP/6-31G* 1 2 2.1905 2.1938 -0.0033
C6H4F2 1,4-difluorobenzene B3LYP/6-31G* 1 7 1.3471 1.3503 -0.0032
C6H4F2 1,4-difluorobenzene B3LYP/6-31G* 2 8 1.3471 1.3503 -0.0032
C3H3N acrylonitrile B3LYP/6-31G* 5 6 1.0855 1.0887 -0.0032
C3H3N+ acrylonitrile cation B3LYP/6-31G* 5 6 1.0855 1.0887 -0.0032
C3H5 Allyl radical B3LYP/6-31+G** 1 3 1.3849 1.3882 -0.0032
C3H5+ Allyl cation B3LYP/6-31+G** 1 3 1.3849 1.3882 -0.0032
C3H5 Allyl radical B3LYP/6-31+G** 1 4 1.3849 1.3882 -0.0032
C3H5+ Allyl cation B3LYP/6-31+G** 1 4 1.3849 1.3882 -0.0032
C3H3N acrylonitrile B3LYP/6-31G* 5 7 1.0853 1.0885 -0.0031
C3H3N+ acrylonitrile cation B3LYP/6-31G* 5 7 1.0853 1.0885 -0.0031
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 2 1.4067 1.4098 -0.0031
CH3CN- acetonitrile anion B3LYP/6-31G* 1 2 1.4067 1.4098 -0.0031
CH3CN Acetonitrile B3LYP/6-31G* 1 2 1.4067 1.4098 -0.0031
HCF Fluoromethylene B3LYP/6-31G* 2 3 1.3166 1.3197 -0.0031
H2OH2O water dimer B3LYP/aug-cc-pVTZ 1 3 1.9505 1.9535 -0.0030
CH2CHCH2CH2CH3 1-pentene B3LYP/6-31G* 3 4 1.5406 1.5436 -0.0030
CH3OO- methylperoxy anion B3LYP/6-31+G** 1 4 1.0882 1.0912 -0.0030
CH3OO methylperoxy radical B3LYP/6-31+G** 1 4 1.0882 1.0912 -0.0030
CH3OO+ methylperoxy cation B3LYP/6-31+G** 1 4 1.0882 1.0912 -0.0030
NO- nitric oxide anion B3LYP/6-31G* 1 2 1.2760 1.2790 -0.0030
NO Nitric oxide B3LYP/6-31G* 1 2 1.2760 1.2790 -0.0030
NO+ nitric oxide cation B3LYP/6-31G* 1 2 1.2760 1.2790 -0.0030
C6H12 Cyclohexane B3LYP/6-31G* 5 11 1.0975 1.1004 -0.0029
C6H12 Cyclohexane B3LYP/6-31G* 2 8 1.0975 1.1004 -0.0029
C2H3 vinyl B3LYP/6-31G* 3 5 1.0823 1.0850 -0.0027
C2H3+ vinyl cation B3LYP/6-31G* 3 5 1.0823 1.0850 -0.0027
CH2CH2OH 2-hydroxy ethyl radical B3LYP/6-31G* 1 4 0.9684 0.9711 -0.0027
C6H12 Cyclohexane B3LYP/6-31G* 3 4 1.5347 1.5372 -0.0025
C6H12 Cyclohexane B3LYP/6-31G* 1 6 1.5347 1.5372 -0.0025
CH- methylidyne anion B3LYP/6-31G* 1 2 1.1336 1.1360 -0.0024
CH+ Methylidyne cation B3LYP/6-31G* 1 2 1.1336 1.1360 -0.0024
CH Methylidyne B3LYP/6-31G* 1 2 1.1336 1.1360 -0.0024
C2H4F2 1,2-difluoroethane B3LYP/6-31G* 1 5 1.0960 1.0984 -0.0024
C2H4F2 1,2-difluoroethane B3LYP/6-31G* 2 7 1.0960 1.0984 -0.0024
HPO HPO B3LYP/6-31G* 1 3 1.4699 1.4723 -0.0024
HPO+ HPO cation B3LYP/6-31G* 1 3 1.4699 1.4723 -0.0024
C3H5 Allyl radical B3LYP/6-31G* 3 7 1.0869 1.0893 -0.0024
C3H5+ Allyl cation B3LYP/6-31G* 3 7 1.0869 1.0893 -0.0024
C3H5 Allyl radical B3LYP/6-31G* 4 8 1.0869 1.0893 -0.0024
C3H5+ Allyl cation B3LYP/6-31G* 4 8 1.0869 1.0893 -0.0024
C2H4F2 1,2-difluoroethane B3LYP/6-31G* 1 3 1.3867 1.3889 -0.0023
C2H4F2 1,2-difluoroethane B3LYP/6-31G* 2 4 1.3867 1.3889 -0.0023
S2 Sulfur diatomic B3LYP/6-31G* 1 2 1.9273 1.9295 -0.0022
S2- sulfur dimer anion B3LYP/6-31G* 1 2 1.9273 1.9295 -0.0022
S2+ sulfur dimer cation B3LYP/6-31G* 1 2 1.9273 1.9295 -0.0022
CaCO3 Calcium Carbonate B3LYP/3-21G 1 2 1.2337 1.2359 -0.0022
CH2ClCH2CH3 Propane, 1-chloro- B3LYP/6-31G* 3 10 1.0943 1.0966 -0.0022
CH2CHCH2CH2CH3 1-pentene B3LYP/6-31G* 3 9 1.0983 1.1005 -0.0022
Na2O disodium monoxide B3LYP/6-31G* 1 2 1.9694 1.9716 -0.0022
Na2O disodium monoxide B3LYP/6-31G* 1 3 1.9694 1.9716 -0.0022
PF- phosphorus monofluoride anion B3LYP/6-31G* 1 2 1.6159 1.6181 -0.0022
PF phosphorus monofluoride B3LYP/6-31G* 1 2 1.6159 1.6181 -0.0022
PF+ phosphorus monofluoride cation B3LYP/6-31G* 1 2 1.6159 1.6181 -0.0022
SiH2- silicon dihydride anion B3LYP/6-31G* 1 2 1.4917 1.4938 -0.0021
SiH2 silicon dihydride B3LYP/6-31G* 1 2 1.4917 1.4938 -0.0021
SiH2+ silicon dihydride cation B3LYP/6-31G* 1 2 1.4917 1.4938 -0.0021
SiH2- silicon dihydride anion B3LYP/6-31G* 1 3 1.4917 1.4938 -0.0021
SiH2 silicon dihydride B3LYP/6-31G* 1 3 1.4917 1.4938 -0.0021
SiH2+ silicon dihydride cation B3LYP/6-31G* 1 3 1.4917 1.4938 -0.0021
H2OH2O water dimer B3LYP/6-31G* 1 3 2.1613 2.1634 -0.0021
NaO- sodium oxide anion B3LYP/6-31G* 1 2 2.5004 2.5025 -0.0021
NaO sodium monoxide B3LYP/6-31G* 1 2 2.5004 2.5025 -0.0021
NaO+ sodium oxide cation B3LYP/6-31G* 1 2 2.5004 2.5025 -0.0021
H2OCH3OCH3 water dimethylether dimer B3LYP/6-311+G(3df,2pd) 1 2 0.9687 0.9708 -0.0021
C5H4O2 furfural B3LYP/6-31G* 6 7 1.2172 1.2192 -0.0020
C4H8O2 1,3-Dioxolane, 2-methyl- B3LYP/6-31G* 9 12 1.5363 1.5383 -0.0020
H2OHCOOH Water formic acid dimer 1 B3LYP/6-311+G(3df,2pd) 1 3 2.1923 2.1942 -0.0019
CH3CN Acetonitrile B3LYP/6-31G* 2 3 1.2132 1.2151 -0.0019
CH3CN- acetonitrile anion B3LYP/6-31G* 2 3 1.2132 1.2151 -0.0019
CH3CN+ Acetonitrile cation B3LYP/6-31G* 2 3 1.2132 1.2151 -0.0019
NH- Imidogen anion B3LYP/6-31G* 1 2 1.0460 1.0479 -0.0019
NH Imidogen B3LYP/6-31G* 1 2 1.0460 1.0479 -0.0019
NH+ imidogen cation B3LYP/6-31G* 1 2 1.0460 1.0479 -0.0019
C5H4O2 furfural B3LYP/6-31G* 4 5 1.3733 1.3751 -0.0018
FO2 Dioxygen monofluoride B3LYP/6-31+G** 2 3 1.6285 1.6303 -0.0018
CN- cyanide anion B3LYP/6-31G* 1 2 1.1824 1.1841 -0.0017
CN Cyano radical B3LYP/6-31G* 1 2 1.1824 1.1841 -0.0017
CN+ Cyano cation B3LYP/6-31G* 1 2 1.1824 1.1841 -0.0017
C5H4O2 furfural B3LYP/6-31G* 6 11 1.1101 1.1118 -0.0017
C3H5 Allyl radical B3LYP/6-31G* 1 3 1.3845 1.3861 -0.0016
C3H5+ Allyl cation B3LYP/6-31G* 1 3 1.3845 1.3861 -0.0016
C3H5 Allyl radical B3LYP/6-31G* 1 4 1.3845 1.3861 -0.0016
C3H5+ Allyl cation B3LYP/6-31G* 1 4 1.3845 1.3861 -0.0016
C6H12 Cyclohexane B3LYP/6-31G* 4 10 1.0988 1.1004 -0.0016
C6H12 Cyclohexane B3LYP/6-31G* 1 7 1.0988 1.1004 -0.0016
BrCl+ bromine chloride cation B3LYP/6-31G* 1 2 2.8613 2.8629 -0.0016
BrCl Bromine monochloride B3LYP/6-31G* 1 2 2.8613 2.8629 -0.0016
BrCl- bromine chloride anion B3LYP/6-31G* 1 2 2.8613 2.8629 -0.0016
PH2- Phosphino anion B3LYP/6-31G* 1 3 1.4293 1.4309 -0.0016
PH2 Phosphino radical B3LYP/6-31G* 1 3 1.4293 1.4309 -0.0016
PH2+ Phosphino cation B3LYP/6-31G* 1 3 1.4293 1.4309 -0.0016
PH2- Phosphino anion B3LYP/6-31G* 1 2 1.4293 1.4309 -0.0016
PH2 Phosphino radical B3LYP/6-31G* 1 2 1.4293 1.4309 -0.0016
PH2+ Phosphino cation B3LYP/6-31G* 1 2 1.4293 1.4309 -0.0016
H2OCH3OCH3 water dimethylether dimer B3LYP/6-311+G(3df,2pd) 3 5 1.4146 1.4161 -0.0015
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 3 1.4533 1.4548 -0.0015
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 4 1.4533 1.4548 -0.0015
SO3 Sulfur trioxide B3LYP/6-31G* 1 3 1.4533 1.4548 -0.0015
SO3 Sulfur trioxide B3LYP/6-31G* 1 4 1.4533 1.4548 -0.0015
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 3 1.4533 1.4548 -0.0015
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 4 1.4533 1.4548 -0.0015
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 2 1.4533 1.4548 -0.0015
SO3+ Sulfur trioxide cation B3LYP/6-31G* 1 2 1.4533 1.4548 -0.0015
SO3 Sulfur trioxide B3LYP/6-31G* 1 2 1.4533 1.4548 -0.0015
CH2CH2OH 2-hydroxy ethyl radical B3LYP/6-31G* 3 8 1.0838 1.0853 -0.0015
C6H12 2-Hexene, (E)- B3LYP/6-31G* 4 12 1.1002 1.1016 -0.0015
C5H10S 2H-Thiopyran, tetrahydro- B3LYP/6-31G* 1 5 1.8368 1.8383 -0.0015
C5H10S 2H-Thiopyran, tetrahydro- B3LYP/6-31G* 1 6 1.8368 1.8383 -0.0015
C5H11 2-Methylbut-2-yl radical B3LYP/6-31G* 12 13 1.4973 1.4988 -0.0015
N2O3 Dinitrogen trioxide B3LYP/6-31+G** 1 2 1.8601 1.8616 -0.0014
CH2CHCH2CH2CH3 1-pentene B3LYP/6-31G* 4 12 1.0979 1.0993 -0.0014
CH3CH2CH2CH3 Butane B3LYP/6-31+G** 3 11 1.0952 1.0966 -0.0014
CH3CH2CH2CH3 Butane B3LYP/6-31+G** 4 13 1.0952 1.0966 -0.0014
HClO3 Chloric Acid B3LYP/6-31G* 1 2 1.7585 1.7599 -0.0013
AsF Arsenic monofluoride B3LYP/6-31G* 1 2 1.7504 1.7518 -0.0013
CH3CH2CH2CH3 Butane B3LYP/6-31G* 4 13 1.0958 1.0971 -0.0013
CH3CH2CH2CH3 Butane B3LYP/6-31G* 3 11 1.0958 1.0971 -0.0013
PH- phosphorus monohydride anion B3LYP/6-31G* 1 2 1.4356 1.4369 -0.0013
PH+ phosphorus monohydride cation B3LYP/6-31G* 1 2 1.4356 1.4369 -0.0013
PH phosphorus monohydride B3LYP/6-31G* 1 2 1.4356 1.4369 -0.0013
OH- hydroxide anion B3LYP/6-31G* 1 2 1.0438 1.0451 -0.0013
OH Hydroxyl radical B3LYP/6-31G* 1 2 1.0438 1.0451 -0.0013
OH+ hydoxyl cation B3LYP/6-31G* 1 2 1.0438 1.0451 -0.0013
NaCl- sodium chloride anion B3LYP/6-31G* 1 2 2.8266 2.8279 -0.0012
NaCl Sodium Chloride B3LYP/6-31G* 1 2 2.8266 2.8279 -0.0012
NaCl+ sodium chloride cation B3LYP/6-31G* 1 2 2.8266 2.8279 -0.0012
C2H3NO3 Oxamic acid B3LYP/6-31G* 6 8 1.0101 1.0113 -0.0012
C3H4S3 1,3-Dithiolane-2-thione B3LYP/6-31G* 8 10 1.5249 1.5262 -0.0012
CH3CH2CH2CH3 Butane B3LYP/6-31G* 2 4 1.5322 1.5334 -0.0012
CH3CH2CH2CH3 Butane B3LYP/6-31G* 1 3 1.5322 1.5334 -0.0012
C6H12 Cyclohexane B3LYP/6-31G* 6 18 1.0977 1.0988 -0.0011
C6H12 Cyclohexane B3LYP/6-31G* 3 15 1.0977 1.0988 -0.0011
LiF lithium fluoride B3LYP/6-31G* 1 2 2.0197 2.0209 -0.0011
LiF- lithium fluoride anion B3LYP/6-31G* 1 2 2.0197 2.0209 -0.0011
LiF+ lithium fluoride cation B3LYP/6-31G* 1 2 2.0197 2.0209 -0.0011
NF3+ Nitrogen trifluoride cation B3LYP/6-31G* 1 4 2.1278 2.1289 -0.0011
NF3 Nitrogen trifluoride B3LYP/6-31G* 1 4 2.1278 2.1289 -0.0011
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 4 2.1278 2.1289 -0.0011
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 6 11 1.1011 1.1022 -0.0011
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 7 13 1.1011 1.1022 -0.0011
PH+ phosphorus monohydride cation B3LYP/6-31G* 1 2 1.4356 1.4367 -0.0011
PH phosphorus monohydride B3LYP/6-31G* 1 2 1.4356 1.4367 -0.0011
PH- phosphorus monohydride anion B3LYP/6-31G* 1 2 1.4356 1.4367 -0.0011
C5H4O2 furfural B3LYP/6-31G* 1 2 1.3513 1.3523 -0.0011
CH3CH2CH2CH3 Butane B3LYP/6-31+G** 1 5 1.0980 1.0991 -0.0011
CH3CH2CH2CH3 Butane B3LYP/6-31+G** 2 7 1.0980 1.0991 -0.0011
C5H4O2 furfural B3LYP/6-31G* 5 10 1.0806 1.0817 -0.0011
C3H3- Propargyl anion B3LYP/6-31G* 1 4 1.0924 1.0934 -0.0011
C3H3 Propargyl radical B3LYP/6-31G* 1 4 1.0924 1.0934 -0.0011
C3H3+ Propargyl cation B3LYP/6-31G* 1 4 1.0924 1.0934 -0.0011
C3H3- Propargyl anion B3LYP/6-31G* 1 5 1.0924 1.0934 -0.0011
C3H3 Propargyl radical B3LYP/6-31G* 1 5 1.0924 1.0934 -0.0011
C3H3+ Propargyl cation B3LYP/6-31G* 1 5 1.0924 1.0934 -0.0011
CH2CH2OH 2-hydroxy ethyl radical B3LYP/6-31G* 3 7 1.0843 1.0853 -0.0010
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 4 1.3177 1.3188 -0.0010
BF3 Borane, trifluoro- B3LYP/6-31G* 1 4 1.3177 1.3188 -0.0010
BF3+ boron trifluoride cation B3LYP/6-31G* 1 4 1.3177 1.3188 -0.0010
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 3 1.3177 1.3188 -0.0010
BF3 Borane, trifluoro- B3LYP/6-31G* 1 3 1.3177 1.3188 -0.0010
BF3+ boron trifluoride cation B3LYP/6-31G* 1 3 1.3177 1.3188 -0.0010
BF3- Borane, trifluoro- anion B3LYP/6-31G* 1 2 1.3177 1.3188 -0.0010
BF3 Borane, trifluoro- B3LYP/6-31G* 1 2 1.3177 1.3188 -0.0010
BF3+ boron trifluoride cation B3LYP/6-31G* 1 2 1.3177 1.3188 -0.0010
C5H11 2-Methylbut-2-yl radical B3LYP/6-31G* 9 10 1.0977 1.0988 -0.0010
Br2- bromine diatomic anion B3LYP/6-31G* 1 2 2.9655 2.9665 -0.0010
Br2 Bromine diatomic B3LYP/6-31G* 1 2 2.9655 2.9665 -0.0010
Br2+ bromine diatomic cation B3LYP/6-31G* 1 2 2.9655 2.9665 -0.0010
C3 carbon trimer B3LYP/6-31G* 1 2 1.2960 1.2970 -0.0010
C3+ carbon trimer cation B3LYP/6-31G* 1 2 1.2960 1.2970 -0.0010
C3 carbon trimer B3LYP/6-31G* 1 3 1.2960 1.2970 -0.0010
C3+ carbon trimer cation B3LYP/6-31G* 1 3 1.2960 1.2970 -0.0010
CH3OCHO methyl formate B3LYP/6-31+G** 1 2 1.4438 1.4448 -0.0010
CH3COOCH3 methyl acetate B3LYP/6-31+G** 4 5 1.4399 1.4409 -0.0010
CH3CH2CH2CH3 Butane B3LYP/6-31G* 2 7 1.0985 1.0995 -0.0010
CH3CH2CH2CH3 Butane B3LYP/6-31G* 1 5 1.0985 1.0995 -0.0010
SeO- selenium monoxide anion B3LYP/6-31G* 1 2 1.7670 1.7679 -0.0010
SeO Selenium monoxide B3LYP/6-31G* 1 2 1.7670 1.7679 -0.0010
SeO+ selenium monoxide cation B3LYP/6-31G* 1 2 1.7670 1.7679 -0.0010
C6H12 Cyclohexane B3LYP/6-31G* 4 16 1.0968 1.0977 -0.0009
C6H12 Cyclohexane B3LYP/6-31G* 1 13 1.0968 1.0977 -0.0009
CH3CH2OH Ethanol B3LYP/6-31+G** 2 3 1.4308 1.4317 -0.0009
CH2ClCH2CH3 Propane, 1-chloro- B3LYP/6-31G* 1 5 1.0917 1.0926 -0.0009
H2OH2O water dimer B3LYP/3-21G 2 4 0.9950 0.9959 -0.0009
ZnH Zinc monohydride B3LYP/6-31G* 1 2 1.5963 1.5971 -0.0008
COBr2 Carbonic dibromide B3LYP/6-31G* 1 4 1.9389 1.9397 -0.0008
COBr2 Carbonic dibromide B3LYP/6-31G* 1 3 1.9389 1.9397 -0.0008
C4H6(CH3)2 dimethylcyclobutane B3LYP/6-31G* 4 11 2.7540 2.7549 -0.0008
C5H11 2-Methylbut-2-yl radical B3LYP/6-31G* 1 12 1.4985 1.4993 -0.0008
LiO- lithium oxide anion B3LYP/6-31G* 1 2 2.1258 2.1266 -0.0008
LiO lithium oxide B3LYP/6-31G* 1 2 2.1258 2.1266 -0.0008
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 2.1258 2.1266 -0.0008
LiBr+ lithium bromide anion B3LYP/6-31G* 1 2 2.5058 2.5066 -0.0008
LiBr Lithium Bromide B3LYP/6-31G* 1 2 2.5058 2.5066 -0.0008
LiBr- lithium bromide cation B3LYP/6-31G* 1 2 2.5058 2.5066 -0.0008
Ge2 Germanium dimer B3LYP/6-31G* 1 2 2.3841 2.3849 -0.0008
Cl2- chlorine diatomic anion B3LYP/6-31G* 1 2 2.7499 2.7507 -0.0008
Cl2 Chlorine diatomic B3LYP/6-31G* 1 2 2.7499 2.7507 -0.0008
Cl2+ chlorine diatomic cation B3LYP/6-31G* 1 2 2.7499 2.7507 -0.0008
C4H4N2 Succinonitrile B3LYP/6-31+G** 1 2 1.5499 1.5506 -0.0007
FNO3 Fluorine nitrate B3LYP/6-31G* 1 2 1.5077 1.5085 -0.0007
BrF- bromine fluoride anion B3LYP/6-31G* 1 2 2.3605 2.3612 -0.0007
BrF Bromine monofluoride B3LYP/6-31G* 1 2 2.3605 2.3612 -0.0007
BrF+ bromine fluoride cation B3LYP/6-31G* 1 2 2.3605 2.3612 -0.0007
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 2 1.9756 1.9764 -0.0007
AlH3 aluminum trihydride B3LYP/6-31G* 1 2 1.9756 1.9764 -0.0007
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 2 1.9756 1.9764 -0.0007
BrOCl BrOCl B3LYP/6-31G* 1 2 1.8814 1.8821 -0.0007
H2OCH3OCH3 water dimethylether dimer B3LYP/6-311+G(3df,2pd) 4 7 1.0942 1.0949 -0.0007
GeF4 Germanium tetrafluoride B3LYP/6-31G* 1 2 1.7098 1.7105 -0.0007
GeF4 Germanium tetrafluoride B3LYP/6-31G* 1 3 1.7098 1.7105 -0.0007
GeF4 Germanium tetrafluoride B3LYP/6-31G* 1 4 1.7098 1.7105 -0.0007
GeF4 Germanium tetrafluoride B3LYP/6-31G* 1 5 1.7098 1.7105 -0.0007
HCONH2CN2H4 formamide aminomethanimine dimer B3LYP/6-311+G(3df,2pd) 5 8 1.8974 1.8981 -0.0007
C5H10S Cyclopentanethiol B3LYP/6-31G* 3 12 1.5443 1.5450 -0.0007
CH3PH2 Methyl phosphine B3LYP/6-31+G** 1 2 1.8761 1.8768 -0.0007
C5H4O2 furfural B3LYP/6-31G* 3 5 1.4223 1.4230 -0.0007
CH3CH2Cl Ethyl chloride B3LYP/6-31+G** 2 6 1.8231 1.8238 -0.0007
LiO lithium oxide B3LYP/6-31G* 1 2 2.1026 2.1033 -0.0007
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 2.1026 2.1033 -0.0007
LiO- lithium oxide anion B3LYP/6-31G* 1 2 2.1026 2.1033 -0.0007
C2H4F2 1,2-difluoroethane B3LYP/6-31G* 1 6 1.0960 1.0966 -0.0007
C2H4F2 1,2-difluoroethane B3LYP/6-31G* 2 8 1.0960 1.0966 -0.0007
C7H12 Norbornane B3LYP/6-31G* 1 2 1.5443 1.5450 -0.0007
C7H12 Norbornane B3LYP/6-31G* 1 3 1.5443 1.5450 -0.0007
C5H4O2 furfural B3LYP/6-31G* 2 3 1.3681 1.3687 -0.0007
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 2 1.9576 1.9582 -0.0006
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 3 1.9576 1.9582 -0.0006
C5H10S 2H-Thiopyran, tetrahydro- B3LYP/6-31+G** 1 5 1.8372 1.8379 -0.0006
C5H10S 2H-Thiopyran, tetrahydro- B3LYP/6-31+G** 1 6 1.8372 1.8379 -0.0006
C4H6OS Dihydro-3-(2H)-thiophenone B3LYP/6-31G* 5 9 1.8522 1.8528 -0.0006
CHClBr2 Methane, dibromochloro- B3LYP/6-31G* 1 4 1.9546 1.9553 -0.0006
CHClBr2 Methane, dibromochloro- B3LYP/6-31G* 1 5 1.9546 1.9553 -0.0006
HCOOHH2O Formic acid water dimer B3LYP/aug-cc-pVTZ 1 3 1.7838 1.7844 -0.0006
H2OHCOOH Water formic acid dimer 1 B3LYP/6-31G* 1 3 2.1561 2.1568 -0.0006
C5H11N Piperidine B3LYP/6-31G* 7 8 1.4642 1.4648 -0.0006
C5H11N Piperidine B3LYP/6-31G* 6 8 1.4642 1.4648 -0.0006
HCOOHH2O Formic acid water dimer B3LYP/6-311+G(3df,2pd) 1 3 1.7893 1.7899 -0.0006
HSO3F Fluorosulfonic acid B3LYP/6-31+G** 3 4 1.6163 1.6169 -0.0006
Mg2- magnesium dimer anion B3LYP/6-31G* 1 2 3.9440 3.9446 -0.0006
Mg2 Magnesium diatomic B3LYP/6-31G* 1 2 3.9440 3.9446 -0.0006
Mg2+ magnesium dimer cation B3LYP/6-31G* 1 2 3.9440 3.9446 -0.0006
C5H11 2-Methylbut-2-yl radical B3LYP/6-31G* 1 4 1.1065 1.1071 -0.0006
HNO3 Nitric acid B3LYP/6-31G* 1 2 1.4091 1.4097 -0.0006
C2H3NO3 Oxamic acid B3LYP/6-31G* 6 7 1.0092 1.0098 -0.0006
H2SO4 Sulfuric acid B3LYP/6-31+G** 1 4 1.6281 1.6287 -0.0006
H2SO4 Sulfuric acid B3LYP/6-31+G** 1 5 1.6281 1.6287 -0.0006
Cl2O Dichlorine monoxide B3LYP/6-31+G** 1 2 1.7333 1.7338 -0.0006
Cl2O Dichlorine monoxide B3LYP/6-31+G** 1 3 1.7333 1.7338 -0.0006
H2OH2CO water formaldehyde dimer B3LYP/6-31G* 1 3 2.0022 2.0027 -0.0005
CH2Cl chloromethyl radical B3LYP/6-31G* 1 2 1.7141 1.7147 -0.0005
MgCl- magnesium monochloride anion B3LYP/6-31G* 1 2 2.4398 2.4403 -0.0005
MgCl magnesium monochloride B3LYP/6-31G* 1 2 2.4398 2.4403 -0.0005
MgCl+ magnesium monochloride cation B3LYP/6-31G* 1 2 2.4398 2.4403 -0.0005
C2H5F fluoroethane B3LYP/6-31+G** 1 3 1.4099 1.4104 -0.0005
HCONH2CN2H4 formamide aminomethanimine dimer B3LYP/aug-cc-pVTZ 5 8 1.8900 1.8906 -0.0005
CHClCCl2 Trichloroethylene B3LYP/6-31+G** 2 5 1.7423 1.7428 -0.0005
CH3CH(CH3)ONO Iso-propyl nitrite B3LYP/6-31G* 2 11 1.4517 1.4522 -0.0005
BrO Bromine monoxide B3LYP/6-31G* 1 2 1.7587 1.7592 -0.0005
C2H6N2O Urea, methyl- B3LYP/6-31G* 6 7 1.3815 1.3820 -0.0005
HClO3 Chloric Acid B3LYP/6-31G* 1 2 1.7594 1.7599 -0.0005
ClF5 chlorinepentafluoride B3LYP/6-31G* 1 2 1.6526 1.6531 -0.0005
C5H11 2-Methylbut-2-yl radical B3LYP/6-31G* 9 12 1.5049 1.5054 -0.0005
C4H10OS Diethyl sulfoxide B3LYP/6-31G* 12 14 1.8587 1.8592 -0.0005
C6H5CHO benzaldehyde B3LYP/6-31G* 1 6 1.4005 1.4010 -0.0005
C5H8O Cyclopentanone B3LYP/6-31G* 1 4 1.5469 1.5473 -0.0005
CH3CH2CHO Propanal B3LYP/6-31+G** 2 3 1.5094 1.5099 -0.0005
C2H5 Ethyl radical B3LYP/6-31G* 1 2 1.3194 1.3199 -0.0005
C2H5+ Ethyl cation B3LYP/6-31G* 1 2 1.3194 1.3199 -0.0005
C6H12 2-Hexene, (E)- B3LYP/6-31G* 3 11 1.0925 1.0930 -0.0005
H2ONH3 Water Ammonia Dimer B3LYP/aug-cc-pVTZ 3 5 1.0132 1.0136 -0.0005
C6H12 2-Hexene, (E)- B3LYP/6-31G* 2 3 1.3353 1.3358 -0.0005
CH3COOH Acetic acid B3LYP/6-31+G** 2 7 1.3591 1.3596 -0.0005
C6H12 2-Hexene, (E)- B3LYP/6-31G* 5 6 1.5315 1.5319 -0.0005
C5H8 Bicyclo[2.1.0]pentane B3LYP/6-31+G** 1 2 1.5340 1.5345 -0.0005
C3H3NO Isoxazole B3LYP/6-31+G** 2 5 1.3459 1.3463 -0.0005
CaCO3 Calcium Carbonate B3LYP/3-21G 1 5 1.4095 1.4100 -0.0005
C6H10 1-Hexyne B3LYP/6-31G* 8 11 1.5429 1.5434 -0.0004
CH2CHOH ethenol B3LYP/6-31+G** 2 3 1.3648 1.3653 -0.0004
BeCl- beryllium monochloride anion B3LYP/6-31G* 1 2 2.0441 2.0445 -0.0004
BeCl beryllium chloride B3LYP/6-31G* 1 2 2.0441 2.0445 -0.0004
BeCl+ beryllium monochloride cation B3LYP/6-31G* 1 2 2.0441 2.0445 -0.0004
SF+ sulfur monofluoride cation B3LYP/6-31G* 1 2 1.5426 1.5430 -0.0004
SF- sulfur monofluoride anion B3LYP/6-31G* 1 2 1.5426 1.5430 -0.0004
SF Monosulfur monofluoride B3LYP/6-31G* 1 2 1.5426 1.5430 -0.0004
HCS- Thioformyl anion B3LYP/6-31G* 1 3 1.7141 1.7146 -0.0004
HCS Thioformyl radical B3LYP/6-31G* 1 3 1.7141 1.7146 -0.0004
HCS+ Thioformyl cation B3LYP/6-31G* 1 3 1.7141 1.7146 -0.0004
CH2ClCH2CH3 Propane, 1-chloro- B3LYP/6-31G* 2 8 1.0962 1.0966 -0.0004
C5H12S Butane, 1-(methylthio)- B3LYP/6-31G* 4 5 1.8373 1.8378 -0.0004
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 6 8 1.0922 1.0926 -0.0004
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 7 9 1.0922 1.0926 -0.0004
NaF- sodium fluoride anion B3LYP/6-31G* 1 2 2.3961 2.3965 -0.0004
NaF sodium fluoride B3LYP/6-31G* 1 2 2.3961 2.3965 -0.0004
NaF+ sodium fluoride cation B3LYP/6-31G* 1 2 2.3961 2.3965 -0.0004
Cl2O Dichlorine monoxide B3LYP/6-31G* 1 2 1.7336 1.7340 -0.0004
Cl2O Dichlorine monoxide B3LYP/6-31G* 1 3 1.7336 1.7340 -0.0004
Al2- aluminum dimer anion B3LYP/6-31G* 1 2 2.5864 2.5867 -0.0004
Al2+ aluminum dimer cation B3LYP/6-31G* 1 2 2.5864 2.5867 -0.0004
Al2 Aluminum diatomic B3LYP/6-31G* 1 2 2.5864 2.5867 -0.0004
AlCl Aluminum monochloride B3LYP/6-31G* 1 2 2.0481 2.0485 -0.0004
AlCl+ aluminum monochloride cation B3LYP/6-31G* 1 2 2.0481 2.0485 -0.0004
AlCl- aluminum monochloride anion B3LYP/6-31G* 1 2 2.0481 2.0485 -0.0004
PH phosphorus monohydride B3LYP/6-31G* 1 2 1.4365 1.4369 -0.0004
PH- phosphorus monohydride anion B3LYP/6-31G* 1 2 1.4365 1.4369 -0.0004
PH+ phosphorus monohydride cation B3LYP/6-31G* 1 2 1.4365 1.4369 -0.0004
C4H8O Furan, tetrahydro- B3LYP/6-31+G** 4 5 1.5372 1.5376 -0.0004
MgS+ magnesium sulfide cation B3LYP/6-31G* 1 2 2.2691 2.2695 -0.0004
MgS- magnesium sulfide anion B3LYP/6-31G* 1 2 2.2691 2.2695 -0.0004
MgS magnesium sulfide B3LYP/6-31G* 1 2 2.2691 2.2695 -0.0004
C5H10S Cyclopentanethiol B3LYP/6-31G* 3 6 1.5601 1.5605 -0.0004
H2CO- formaldehyde anion B3LYP/aug-cc-pVTZ 2 3 1.1055 1.1059 -0.0004
H2CO- formaldehyde anion B3LYP/aug-cc-pVTZ 2 4 1.1055 1.1059 -0.0004
H2CO Formaldehyde B3LYP/aug-cc-pVTZ 2 4 1.1055 1.1059 -0.0004
H2CO Formaldehyde B3LYP/aug-cc-pVTZ 2 3 1.1055 1.1059 -0.0004
H2CO+ formaldehyde cation B3LYP/aug-cc-pVTZ 2 3 1.1055 1.1059 -0.0004
H2CO+ formaldehyde cation B3LYP/aug-cc-pVTZ 2 4 1.1055 1.1059 -0.0004
GeH2 germylene B3LYP/6-31G* 1 2 1.6087 1.6091 -0.0004
GeH2 germylene B3LYP/6-31G* 1 3 1.6087 1.6091 -0.0004
C4H8O2 1,3-Dioxolane, 2-methyl- B3LYP/6-31G* 5 6 1.1055 1.1059 -0.0004
C5H11 2-Methylbut-2-yl radical B3LYP/6-31G* 5 8 1.0957 1.0961 -0.0004
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- B3LYP/6-31G* 2 3 1.8517 1.8521 -0.0004
C4H6O Cyclobutanone B3LYP/6-31G* 3 10 1.0956 1.0960 -0.0004
C4H6O Cyclobutanone B3LYP/6-31G* 4 11 1.0956 1.0960 -0.0004
HCONH2CN2H4 formamide aminomethanimine dimer B3LYP/6-31G* 5 8 1.8872 1.8876 -0.0004
ZnCH2 Zinc methylene B3LYP/6-31G* 1 2 1.9201 1.9205 -0.0004
CH3COOCH3 methyl acetate B3LYP/6-31+G** 2 3 1.2138 1.2141 -0.0004
C5H11 2-Methylbut-2-yl radical B3LYP/6-31G* 13 14 1.0970 1.0974 -0.0004
ClONO2 Chlorine nitrate B3LYP/6-31G* 2 3 1.5002 1.5006 -0.0004
S3- Sulfur trimer anion B3LYP/6-31G* 1 2 2.0389 2.0393 -0.0004
S3- Sulfur trimer anion B3LYP/6-31G* 1 3 2.0389 2.0393 -0.0004
S3 Sulfur trimer B3LYP/6-31G* 1 2 2.0389 2.0393 -0.0004
S3 Sulfur trimer B3LYP/6-31G* 1 3 2.0389 2.0393 -0.0004
C4H6S Thiophene, 2,3-dihydro- B3LYP/6-31+G** 7 8 1.0837 1.0841 -0.0004
GeH germylidene B3LYP/6-31G* 1 2 1.6182 1.6186 -0.0004
C5H6S Thiophene, 3-methyl- B3LYP/6-31+G** 2 3 1.4365 1.4368 -0.0004
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- B3LYP/6-31+G** 2 3 1.8516 1.8520 -0.0004
C3H4S3 1,3-Dithiolane-2-thione B3LYP/6-31G* 9 10 1.0936 1.0939 -0.0004
C3H4S3 1,3-Dithiolane-2-thione B3LYP/6-31G* 7 8 1.0936 1.0939 -0.0004
CH3CH2CH2CH3 Butane B3LYP/6-31G* 4 14 1.0971 1.0974 -0.0004
CH3CH2CH2CH3 Butane B3LYP/6-31G* 3 12 1.0971 1.0974 -0.0004
C6H5CHO benzaldehyde B3LYP/6-31G* 4 5 1.3966 1.3970 -0.0004
C5H10S Thiophene, tetrahydro-2-methyl- B3LYP/6-31G* 5 9 1.8664 1.8668 -0.0004
CH3NO2 Methane, nitro- B3LYP/6-31G* 2 6 1.2265 1.2268 -0.0004
CH3CH2SH ethanethiol B3LYP/6-31+G** 2 3 1.8497 1.8500 -0.0004
ZnCN Zinc monocyanide B3LYP/6-31G* 1 2 1.9215 1.9219 -0.0004
CH2ClCH2CH3 Propane, 1-chloro- B3LYP/6-31G* 3 11 1.0966 1.0969 -0.0003
C6H12 Cyclohexane B3LYP/6-31G* 3 4 1.5347 1.5350 -0.0003
C6H12 Cyclohexane B3LYP/6-31G* 1 6 1.5347 1.5350 -0.0003
HCS- Thioformyl anion B3LYP/6-31G* 1 2 1.1373 1.1376 -0.0003
HCS Thioformyl radical B3LYP/6-31G* 1 2 1.1373 1.1376 -0.0003
HCS+ Thioformyl cation B3LYP/6-31G* 1 2 1.1373 1.1376 -0.0003
CH3OHH2O methanol water dimer B3LYP/aug-cc-pVTZ 1 3 1.9608 1.9611 -0.0003
B2Cl4 Diboron tetrachloride B3LYP/6-31+G** 1 2 1.6932 1.6935 -0.0003
CH3PH2 Methyl phosphine B3LYP/6-31+G** 2 6 1.4248 1.4251 -0.0003
CH3PH2 Methyl phosphine B3LYP/6-31+G** 2 7 1.4248 1.4251 -0.0003
CH2CHCHO Acrolein B3LYP/6-31G* 1 2 1.4750 1.4753 -0.0003
CH3CH(NH2)CH3 2-Propanamine B3LYP/6-31G* 1 2 1.4716 1.4719 -0.0003
CH2CHCH2CH2CH3 1-pentene B3LYP/6-31G* 1 2 1.3335 1.3338 -0.0003
CH6N4S Carbonothioic dihydrazide B3LYP/6-31G* 3 4 1.3944 1.3948 -0.0003
CH2CHCH2CH2CH3 1-pentene B3LYP/6-31G* 2 8 1.0921 1.0924 -0.0003
CH3OHH2O methanol water dimer B3LYP/6-311+G(3df,2pd) 1 3 1.9616 1.9620 -0.0003
C4H6S Thiophene, 2,3-dihydro- B3LYP/6-31+G** 9 10 1.0852 1.0855 -0.0003
C4H8O2 1,3-Dioxolane, 2-methyl- B3LYP/6-31G* 12 14 1.0963 1.0966 -0.0003
S2F2 Thio-thionyl fluoride B3LYP/6-31G* 1 4 1.6444 1.6447 -0.0003
S2F2 Thio-thionyl fluoride B3LYP/6-31G* 1 3 1.6444 1.6447 -0.0003
C3H5ClO2 Carbonochloridic acid, ethyl ester B3LYP/6-31G* 10 11 1.8194 1.8197 -0.0003
CH3CH2CH2CN Butanenitrile B3LYP/6-31+G** 10 12 1.4656 1.4660 -0.0003
CH3NH2 methyl amine B3LYP/6-31+G** 1 2 1.4654 1.4657 -0.0003
BO2- Boron dioxide anion B3LYP/6-31G* 1 2 1.2643 1.2646 -0.0003
BO2 Boron dioxide B3LYP/6-31G* 1 2 1.2643 1.2646 -0.0003
BO2+ Boron dioxide cation B3LYP/6-31G* 1 2 1.2643 1.2646 -0.0003
BO2- Boron dioxide anion B3LYP/6-31G* 1 3 1.2643 1.2646 -0.0003
BO2 Boron dioxide B3LYP/6-31G* 1 3 1.2643 1.2646 -0.0003
BO2+ Boron dioxide cation B3LYP/6-31G* 1 3 1.2643 1.2646 -0.0003
Br2- bromine diatomic anion B3LYP/6-31G* 1 2 2.2356 2.2359 -0.0003
Br2 Bromine diatomic B3LYP/6-31G* 1 2 2.2356 2.2359 -0.0003
Br2+ bromine diatomic cation B3LYP/6-31G* 1 2 2.2356 2.2359 -0.0003
CH2CHCl Ethene, chloro- B3LYP/6-31+G** 1 3 1.7512 1.7515 -0.0003
C3H4N2 1H-Pyrazole B3LYP/6-31+G** 2 4 1.3829 1.3832 -0.0003
CHClCCl2 Trichloroethylene B3LYP/6-31+G** 1 4 1.7300 1.7303 -0.0003
C5H10 Cyclopentane B3LYP/6-31G* 1 4 1.5446 1.5449 -0.0003
SF6 Sulfur Hexafluoride B3LYP/6-31G* 1 2 1.6001 1.6004 -0.0003
SF6 Sulfur Hexafluoride B3LYP/6-31G* 1 3 1.6001 1.6004 -0.0003
SF6 Sulfur Hexafluoride B3LYP/6-31G* 1 4 1.6001 1.6004 -0.0003
SF6 Sulfur Hexafluoride B3LYP/6-31G* 1 5 1.6001 1.6004 -0.0003
SF6 Sulfur Hexafluoride B3LYP/6-31G* 1 6 1.6001 1.6004 -0.0003
SF6 Sulfur Hexafluoride B3LYP/6-31G* 1 7 1.6001 1.6004 -0.0003
HNO2 Nitrous acid B3LYP/6-31+G** 2 3 1.4257 1.4260 -0.0003
HNO2+ nitrous acid cation B3LYP/6-31+G** 2 3 1.4257 1.4260 -0.0003
S2+ sulfur dimer cation B3LYP/6-31G* 1 2 2.0501 2.0504 -0.0003
S2 Sulfur diatomic B3LYP/6-31G* 1 2 2.0501 2.0504 -0.0003
S2- sulfur dimer anion B3LYP/6-31G* 1 2 2.0501 2.0504 -0.0003
AsH Arsenic monohydride B3LYP/6-31G* 1 2 1.5518 1.5521 -0.0003
Ge2 Germanium dimer B3LYP/6-31G* 1 2 2.4125 2.4128 -0.0003
MgO- magnesium oxide anion B3LYP/6-31G* 1 2 1.7971 1.7974 -0.0003
MgO magnesium oxide B3LYP/6-31G* 1 2 1.7971 1.7974 -0.0003
MgO+ magnesium oxide cation B3LYP/6-31G* 1 2 1.7971 1.7974 -0.0003
CHBrF2 Methane, bromodifluoro- B3LYP/6-31G* 1 3 1.9688 1.9691 -0.0003
C3H7N Cyclopropylamine B3LYP/6-31+G** 1 3 1.4445 1.4448 -0.0003
C2H8N2 Ethylenediamine B3LYP/6-31G* 1 3 1.4654 1.4657 -0.0003
C2H8N2 Ethylenediamine B3LYP/6-31G* 2 4 1.4654 1.4657 -0.0003
H2S2 HSSH B3LYP/6-31+G** 1 2 2.1017 2.1020 -0.0003
HOF Hypofluorous acid B3LYP/6-31+G** 1 3 1.4396 1.4399 -0.0003
PS- phosphorus monosulfide anion B3LYP/6-31G* 1 2 2.0338 2.0341 -0.0003
PS phosphorus sulfide B3LYP/6-31G* 1 2 2.0338 2.0341 -0.0003
PS+ phosphorus monosulfide cation B3LYP/6-31G* 1 2 2.0338 2.0341 -0.0003
HClO3 Chloric Acid B3LYP/6-31G* 1 4 1.4854 1.4857 -0.0003
C6H10 Bicyclo[3.1.0]hexane B3LYP/6-31G* 15 16 2.6358 2.6361 -0.0003
PS- phosphorus monosulfide anion B3LYP/6-31G* 1 2 2.0368 2.0371 -0.0003
PS phosphorus sulfide B3LYP/6-31G* 1 2 2.0368 2.0371 -0.0003
PS+ phosphorus monosulfide cation B3LYP/6-31G* 1 2 2.0368 2.0371 -0.0003
C5H12S Propane, 2-methyl-2-(methylthio)- B3LYP/6-31G* 1 2 1.8710 1.8713 -0.0003
CH3CHClCH3 Propane, 2-chloro- B3LYP/6-31+G** 1 6 1.8434 1.8437 -0.0003
C6H10 Cyclopentene, 4-methyl- B3LYP/6-31G* 4 10 1.5115 1.5118 -0.0003
CH5N3S Hydrazinecarbothioamide B3LYP/6-31G* 3 4 1.6827 1.6830 -0.0003
C4H8O Furan, tetrahydro- B3LYP/6-31G* 4 5 1.5360 1.5363 -0.0003
HO2- Hydroperoxy anion B3LYP/6-31+G** 1 2 1.3335 1.3338 -0.0003
HO2 Hydroperoxy radical B3LYP/6-31+G** 1 2 1.3335 1.3338 -0.0003
HO2+ Hydroperoxy cation B3LYP/6-31+G** 1 2 1.3335 1.3338 -0.0003
Al(CH3)3 trimethyl aluminum B3LYP/STO-3G 3 11 1.0987 1.0990 -0.0003
Al(CH3)3 trimethyl aluminum B3LYP/STO-3G 2 9 1.0987 1.0990 -0.0003
CH3NHCH2COOH Sarcosine B3LYP/6-31G* 1 3 1.4660 1.4663 -0.0003
HCOOHH2O Formic acid water dimer B3LYP/3-21G 1 2 1.0740 1.0743 -0.0003
Al(CH3)3 trimethyl aluminum B3LYP/STO-3G 4 13 1.0987 1.0990 -0.0003
C6H10 Cyclopentene, 4-methyl- B3LYP/6-31G* 2 7 1.5115 1.5118 -0.0003
C3H6S Thietane B3LYP/6-31+G** 2 5 1.0931 1.0934 -0.0003
C3H6S Thietane B3LYP/6-31+G** 3 7 1.0931 1.0934 -0.0003
CH3SOCH3 Dimethyl sulfoxide B3LYP/6-31G* 1 3 1.8374 1.8377 -0.0003
CH3SOCH3 Dimethyl sulfoxide B3LYP/6-31G* 1 4 1.8374 1.8377 -0.0003
C6H10 Bicyclo[3.1.0]hexane B3LYP/6-31G* 13 15 3.7802 3.7805 -0.0003
CH3CH2NH2 Ethylamine B3LYP/6-31+G** 2 3 1.5348 1.5351 -0.0003
C2H3NO3 Oxamic acid B3LYP/6-31G* 1 2 1.5447 1.5450 -0.0003
CH2FCl fluorochloromethane B3LYP/6-31+G** 1 2 1.3737 1.3739 -0.0003
CH3OO- methylperoxy anion B3LYP/6-31+G** 1 2 1.4510 1.4513 -0.0003
CH3OO methylperoxy radical B3LYP/6-31+G** 1 2 1.4510 1.4513 -0.0003
CH3OO+ methylperoxy cation B3LYP/6-31+G** 1 2 1.4510 1.4513 -0.0003
C3H3- Propargyl anion B3LYP/6-31G* 3 6 1.1019 1.1022 -0.0003
C3H3 Propargyl radical B3LYP/6-31G* 3 6 1.1019 1.1022 -0.0003
C3H3+ Propargyl cation B3LYP/6-31G* 3 6 1.1019 1.1022 -0.0003
CH2CHF Ethene, fluoro- B3LYP/6-31+G** 1 3 1.3578 1.3581 -0.0003
CH2CHF+ fluoroethene cation B3LYP/6-31+G** 1 3 1.3578 1.3581 -0.0003
CH2ClCH2CH3 Propane, 1-chloro- B3LYP/6-31G* 1 6 1.0926 1.0928 -0.0003
C5H12O Butane, 1-methoxy- B3LYP/6-31G* 4 5 1.4159 1.4162 -0.0003
HCONH2CN2H4 formamide aminomethanimine dimer B3LYP/3-21G 1 2 1.0700 1.0703 -0.0003
C4H6O2 2,3-Butanedione B3LYP/6-31G* 1 2 1.5502 1.5504 -0.0003
C5H8O Furan, 2,3-dihydro-5-methyl- B3LYP/6-31G* 1 5 1.5493 1.5496 -0.0003
CHClCHCl Ethene, 1,2-dichloro-, (Z)- B3LYP/6-31+G** 1 5 1.7336 1.7339 -0.0003
CHClCHCl Ethene, 1,2-dichloro-, (Z)- B3LYP/6-31+G** 2 6 1.7336 1.7339 -0.0003
C2H- Ethynyl anion B3LYP/6-31+G** 1 3 1.0984 1.0987 -0.0003
C2H Ethynyl radical B3LYP/6-31+G** 1 3 1.0984 1.0987 -0.0003
C2H+ Ethynyl cation B3LYP/6-31+G** 1 3 1.0984 1.0987 -0.0003
SF2- sulfur difluoride anion B3LYP/6-31+G** 1 2 1.6366 1.6369 -0.0003
SF2 sulfur difluoride B3LYP/6-31+G** 1 2 1.6366 1.6369 -0.0003
SF2+ sulfur difluoride cation B3LYP/6-31+G** 1 2 1.6366 1.6369 -0.0003
SF2- sulfur difluoride anion B3LYP/6-31+G** 1 3 1.6366 1.6369 -0.0003
SF2 sulfur difluoride B3LYP/6-31+G** 1 3 1.6366 1.6369 -0.0003
SF2+ sulfur difluoride cation B3LYP/6-31+G** 1 3 1.6366 1.6369 -0.0003
HCOOHH2O Formic acid water dimer B3LYP/6-31+G** 1 3 1.7691 1.7694 -0.0003
H2OHCOOH Water formic acid dimer 2 B3LYP/aug-cc-pVTZ 1 4 1.5393 1.5396 -0.0003
C6H10 1,4-Hexadiene, (Z)- B3LYP/6-31G* 9 12 1.5142 1.5145 -0.0003
C3H3- Propargyl anion B3LYP/6-31G* 2 3 1.2852 1.2855 -0.0003
C3H3 Propargyl radical B3LYP/6-31G* 2 3 1.2852 1.2855 -0.0003
C3H3+ Propargyl cation B3LYP/6-31G* 2 3 1.2852 1.2855 -0.0003
C6H10 Bicyclo[3.1.0]hexane B3LYP/6-31G* 9 10 1.7561 1.7563 -0.0002
C6H12O2 Methyl pivalate B3LYP/6-31G* 1 2 1.5362 1.5365 -0.0002
LiN Lithium Nitride B3LYP/6-31G* 1 2 2.3041 2.3044 -0.0002
LiN+ Lithium Nitride cation B3LYP/6-31G* 1 2 2.3041 2.3044 -0.0002
C5H8O 2H-Pyran, 3,4-dihydro- B3LYP/6-31G* 10 13 1.5275 1.5278 -0.0002
Se2+ selenium dimer cation B3LYP/6-31G* 1 2 2.1935 2.1938 -0.0002
Se2- selenium dimer anion B3LYP/6-31G* 1 2 2.1935 2.1938 -0.0002
Se2 Selenium diatomic B3LYP/6-31G* 1 2 2.1935 2.1938 -0.0002
C2H+ Ethynyl cation B3LYP/6-311G** 1 3 1.0946 1.0949 -0.0002
C2H Ethynyl radical B3LYP/6-311G** 1 3 1.0946 1.0949 -0.0002
C2H- Ethynyl anion B3LYP/6-311G** 1 3 1.0946 1.0949 -0.0002
C(CH3)3 Tert-butyl radical B3LYP/6-31G* 1 2 1.4974 1.4976 -0.0002
C(CH3)3 Tert-butyl radical B3LYP/6-31G* 1 3 1.4974 1.4976 -0.0002
C(CH3)3 Tert-butyl radical B3LYP/6-31G* 1 4 1.4974 1.4976 -0.0002
C6H12 2-Hexene, (E)- B3LYP/6-31G* 5 6 1.5317 1.5319 -0.0002
H2OCH3OCH3 water dimethylether dimer B3LYP/6-311+G(3df,2pd) 4 9 1.0946 1.0948 -0.0002
CH2N4 1H-Tetrazole B3LYP/6-31+G** 5 6 1.3166 1.3168 -0.0002
CH2CHCHO Acrolein B3LYP/6-31+G** 1 4 1.2181 1.2184 -0.0002
CH2ClCH2CH3 Propane, 1-chloro- B3LYP/6-31G* 1 4 1.8239 1.8242 -0.0002
CH2ClCHClCH3 Propane, 1,2-dichloro- B3LYP/6-31+G** 5 8 1.5203 1.5206 -0.0002
LiCl- lithium chloride anion B3LYP/6-31G* 1 2 2.4611 2.4613 -0.0002
LiCl lithium chloride B3LYP/6-31G* 1 2 2.4611 2.4613 -0.0002
LiCl+ lithium chloride cation B3LYP/6-31G* 1 2 2.4611 2.4613 -0.0002
C6H8 1,3-Cyclohexadiene B3LYP/6-31G* 4 5 1.5121 1.5123 -0.0002
C6H8 1,3-Cyclohexadiene B3LYP/6-31G* 1 6 1.5121 1.5123 -0.0002
ClF3 Chlorine trifluoride B3LYP/6-31+G** 1 3 1.7505 1.7507 -0.0002
ClF3 Chlorine trifluoride B3LYP/6-31+G** 1 4 1.7505 1.7507 -0.0002
CH3CH2CH2CH3 Butane B3LYP/6-31G* 2 8 1.0995 1.0997 -0.0002
CH3CH2CH2CH3 Butane B3LYP/6-31G* 1 6 1.0995 1.0997 -0.0002
SCl2 Sulfur dichloride B3LYP/6-31+G** 1 2 2.0670 2.0673 -0.0002
SCl2 Sulfur dichloride B3LYP/6-31+G** 1 3 2.0670 2.0673 -0.0002
C2H- Ethynyl anion B3LYP/3-21G* 1 3 1.0913 1.0915 -0.0002
C2H- Ethynyl anion B3LYP/3-21G 1 3 1.0913 1.0915 -0.0002
C2H Ethynyl radical B3LYP/3-21G* 1 3 1.0913 1.0915 -0.0002
C2H Ethynyl radical B3LYP/3-21G 1 3 1.0913 1.0915 -0.0002
C2H+ Ethynyl cation B3LYP/3-21G* 1 3 1.0913 1.0915 -0.0002
C2H+ Ethynyl cation B3LYP/3-21G 1 3 1.0913 1.0915 -0.0002
C6H8 1,3,5-Hexatriene, (E)- B3LYP/6-31+G** 1 2 1.3541 1.3543 -0.0002
C5H12O 2-Butanol, 3-methyl- B3LYP/6-31G* 11 13 1.5391 1.5393 -0.0002
CH3SSCH3 Disulfide, dimethyl B3LYP/6-31+G** 1 3 1.8358 1.8360 -0.0002
CH3SSCH3 Disulfide, dimethyl B3LYP/6-31+G** 2 4 1.8358 1.8360 -0.0002
SeO- selenium monoxide anion B3LYP/6-31G* 1 2 1.5983 1.5986 -0.0002
SeO Selenium monoxide B3LYP/6-31G* 1 2 1.5983 1.5986 -0.0002
SeO+ selenium monoxide cation B3LYP/6-31G* 1 2 1.5983 1.5986 -0.0002
C6H10 Bicyclo[3.1.0]hexane B3LYP/6-31G* 13 14 3.0392 3.0394 -0.0002
C6H8 1,4-Cyclohexadiene B3LYP/6-31+G** 2 12 1.1018 1.1020 -0.0002
C6H8 1,4-Cyclohexadiene B3LYP/6-31+G** 2 14 1.1018 1.1020 -0.0002
C6H8 1,4-Cyclohexadiene B3LYP/6-31+G** 1 11 1.1018 1.1020 -0.0002
C6H8 1,4-Cyclohexadiene B3LYP/6-31+G** 1 13 1.1018 1.1020 -0.0002
SiH- silicon monohydride anion B3LYP/6-31G* 1 2 1.5740 1.5742 -0.0002
SiH Silylidyne B3LYP/6-31G* 1 2 1.5740 1.5742 -0.0002
SiH+ silicon monohydride cation B3LYP/6-31G* 1 2 1.5740 1.5742 -0.0002
CH2N4 1H-Tetrazole B3LYP/6-31+G** 1 2 1.2915 1.2918 -0.0002
NH2OH hydroxylamine B3LYP/6-31+G** 1 2 1.4466 1.4468 -0.0002
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile B3LYP/6-31G* 6 7 1.5096 1.5098 -0.0002
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile B3LYP/6-31G* 3 7 1.5096 1.5098 -0.0002
C3H5ClO Oxirane, (chloromethyl)- B3LYP/6-31G* 3 5 1.4318 1.4320 -0.0002
C5H12S 1-Propanethiol, 2,2-dimethyl- B3LYP/6-31G* 4 6 1.8561 1.8563 -0.0002
C5H7N (E)-2-Pentenenitrile B3LYP/6-31G* 9 13 1.5295 1.5297 -0.0002
HCOOH Formic acid B3LYP/6-31+G** 1 2 1.3473 1.3475 -0.0002
C5H8 1,3-Butadiene, 2-methyl- B3LYP/6-31+G** 2 5 1.5097 1.5099 -0.0002
C4H9NO Butanamide B3LYP/6-31G* 11 14 1.3702 1.3704 -0.0002
CH3OCH3 Dimethyl ether B3LYP/6-31+G** 1 2 1.4145 1.4147 -0.0002
CH3OCH3 Dimethyl ether B3LYP/6-31+G** 1 3 1.4145 1.4147 -0.0002
SiH2- silicon dihydride anion B3LYP/6-31G* 1 3 1.5628 1.5630 -0.0002
SiH2 silicon dihydride B3LYP/6-31G* 1 3 1.5628 1.5630 -0.0002
SiH2+ silicon dihydride cation B3LYP/6-31G* 1 3 1.5628 1.5630 -0.0002
SiH2- silicon dihydride anion B3LYP/6-31G* 1 2 1.5628 1.5630 -0.0002
SiH2 silicon dihydride B3LYP/6-31G* 1 2 1.5628 1.5630 -0.0002
SiH2+ silicon dihydride cation B3LYP/6-31G* 1 2 1.5628 1.5630 -0.0002
C2H+ Ethynyl cation B3LYP/6-311G* 1 3 1.0950 1.0952 -0.0002
C2H Ethynyl radical B3LYP/6-311G* 1 3 1.0950 1.0952 -0.0002
C2H- Ethynyl anion B3LYP/6-311G* 1 3 1.0950 1.0952 -0.0002
C5H12O Butane, 1-methoxy- B3LYP/6-31G* 3 4 1.4095 1.4097 -0.0002
C3H6O2 1,3-Dioxolane B3LYP/6-31G* 2 10 2.2141 2.2143 -0.0002
CH3OCHO methyl formate B3LYP/6-31G* 3 8 1.1005 1.1007 -0.0002
CHClCHCl Ethene, 1,2-dichloro-, (E)- B3LYP/6-31+G** 1 5 1.7437 1.7439 -0.0002
CHClCHCl Ethene, 1,2-dichloro-, (E)- B3LYP/6-31+G** 2 6 1.7437 1.7439 -0.0002
LiCl- lithium chloride anion B3LYP/6-31G* 1 2 2.1749 2.1751 -0.0002
LiCl lithium chloride B3LYP/6-31G* 1 2 2.1749 2.1751 -0.0002
LiCl+ lithium chloride cation B3LYP/6-31G* 1 2 2.1749 2.1751 -0.0002
C2H3N3 1H-1,2,4-Triazole B3LYP/6-31+G** 1 2 1.3652 1.3654 -0.0002
C4H8O2 1,3-Dioxolane, 2-methyl- B3LYP/6-31G* 7 12 1.4279 1.4281 -0.0002
C3H6O2 1,3-Dioxolane B3LYP/6-31G* 2 3 1.5255 1.5258 -0.0002
C6H13N cyclohexanamine B3LYP/6-31G* 3 4 1.5354 1.5356 -0.0002
C5H10S Thiophene, tetrahydro-3-methyl- B3LYP/6-31G* 1 11 1.8525 1.8527 -0.0002
C4H6 Cyclobutene B3LYP/6-31+G** 3 4 1.5739 1.5741 -0.0002
CH3NHCH3 Dimethylamine B3LYP/6-31G* 1 3 1.4569 1.4571 -0.0002
CH3NHCH3 Dimethylamine B3LYP/6-31G* 1 4 1.4569 1.4571 -0.0002
C6H12 1-Butene, 2,3-dimethyl- B3LYP/6-31G* 8 13 1.5251 1.5253 -0.0002
CHF2Cl difluorochloromethane B3LYP/6-31G* 1 4 1.3415 1.3417 -0.0002
CHF2Cl difluorochloromethane B3LYP/6-31G* 1 5 1.3415 1.3417 -0.0002
C5H10O 2H-Pyran, tetrahydro- B3LYP/6-31G* 1 8 1.4224 1.4226 -0.0002
C5H10O 2H-Pyran, tetrahydro- B3LYP/6-31G* 1 7 1.4224 1.4226 -0.0002
C2H3OC2H5 Ethene, ethoxy- B3LYP/6-31G* 7 9 1.1005 1.1007 -0.0002
C3H8O2S (Methylsulphonyl)ethane B3LYP/6-31G* 8 12 1.8114 1.8116 -0.0002
C5H12O 3-Pentanol B3LYP/6-31G* 1 6 1.4325 1.4327 -0.0002
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 3 6 1.0166 1.0168 -0.0002
C5H8O 2H-Pyran, 3,4-dihydro- B3LYP/6-31G* 2 14 1.3659 1.3661 -0.0002
Li2- lithium dimer anion B3LYP/6-31G* 1 2 3.1082 3.1084 -0.0002
Li2 Lithium diatomic B3LYP/6-31G* 1 2 3.1082 3.1084 -0.0002
Li2+ lithium diatomic cation B3LYP/6-31G* 1 2 3.1082 3.1084 -0.0002
C4H8Cl2 Butane, 1,2-dichloro- B3LYP/6-31G* 4 7 1.5264 1.5266 -0.0002
C5H5N Pyridine B3LYP/6-31+G** 1 3 1.3401 1.3403 -0.0002
C5H5N Pyridine B3LYP/6-31+G** 1 4 1.3401 1.3403 -0.0002
CH3COO- acetate anion B3LYP/6-31G* 1 2 1.5756 1.5758 -0.0002
C4H8O Cyclobutanol B3LYP/6-31+G** 1 5 1.4138 1.4140 -0.0002
C5H10O Oxetane, 3,3-dimethyl- B3LYP/6-31G* 10 12 1.0982 1.0984 -0.0002
C5H10O Oxetane, 3,3-dimethyl- B3LYP/6-31G* 11 13 1.0982 1.0984 -0.0002
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- B3LYP/6-31G* 1 10 1.6064 1.6066 -0.0002
C3H4S3 1,3-Dithiolane-2-thione B3LYP/6-31G* 2 8 1.0939 1.0941 -0.0002
C3H4S3 1,3-Dithiolane-2-thione B3LYP/6-31G* 1 10 1.0939 1.0941 -0.0002
C4H6O Furan, 2,3-dihydro- B3LYP/6-31G* 8 11 1.5519 1.5521 -0.0002
CH3CH2Cl Ethyl chloride B3LYP/6-31+G** 1 2 1.5183 1.5185 -0.0002
HCONH2CN2H4 formamide aminomethanimine dimer B3LYP/6-31+G** 5 8 1.8964 1.8966 -0.0002
HCONH2CN2H4 formamide aminomethanimine dimer B3LYP/6-31+G** 1 2 1.0383 1.0385 -0.0002
CH3COF Acetyl fluoride B3LYP/6-31+G** 1 4 1.3757 1.3759 -0.0002
CHCCH2CH3 1-Butyne B3LYP/6-31+G** 1 2 1.0658 1.0660 -0.0002
C3H7ONO Propyl nitrite B3LYP/6-31G* 4 5 1.4162 1.4164 -0.0002
PH phosphorus monohydride B3LYP/6-31G* 1 2 1.4365 1.4367 -0.0002
PH+ phosphorus monohydride cation B3LYP/6-31G* 1 2 1.4365 1.4367 -0.0002
PH- phosphorus monohydride anion B3LYP/6-31G* 1 2 1.4365 1.4367 -0.0002
C4H4N2 Pyridazine B3LYP/6-31+G** 3 7 1.0864 1.0866 -0.0002
C4H4N2 Pyridazine B3LYP/6-31+G** 4 8 1.0864 1.0866 -0.0002
H2OH2CO water formaldehyde dimer B3LYP/3-21G 1 3 1.8916 1.8918 -0.0002
CH2NH Methanimine B3LYP/6-31+G** 1 2 1.2721 1.2723 -0.0002
C5H12S 2-Butanethiol, 2-methyl- B3LYP/6-31G* 5 8 1.5474 1.5476 -0.0002
C6H12 Cyclohexane B3LYP/6-31G* 2 14 1.0975 1.0977 -0.0002
C6H12 Cyclohexane B3LYP/6-31G* 5 17 1.0975 1.0977 -0.0002
C5H10S Thiophene, tetrahydro-2-methyl- B3LYP/6-31G* 9 14 1.5353 1.5355 -0.0002
C5H12S Propane, 2-methyl-2-(methylthio)- B3LYP/6-31G* 2 3 1.5375 1.5377 -0.0002
C6H10 2-Hexyne B3LYP/6-31G* 1 5 1.5307 1.5309 -0.0002
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- B3LYP/6-31G* 1 2 1.9168 1.9170 -0.0002
NH3NH3 Ammonia Dimer B3LYP/6-31G* 1 3 2.4192 2.4194 -0.0002
C5H8 Ethenylcyclopropane B3LYP/6-31G* 1 3 1.5202 1.5204 -0.0002
C2H3 vinyl B3LYP/6-31+G** 2 5 1.0893 1.0895 -0.0002
C2H3+ vinyl cation B3LYP/6-31+G** 2 5 1.0893 1.0895 -0.0002
CH3OCHO methyl formate B3LYP/6-31G* 2 3 1.3419 1.3421 -0.0002
C3H3NO Oxazole B3LYP/6-31+G** 1 5 1.3588 1.3590 -0.0002
C4H6O Furan, 2,3-dihydro- B3LYP/6-31G* 4 5 1.3679 1.3681 -0.0002
C3H4N2 1H-Pyrazole B3LYP/6-31+G** 7 9 1.3504 1.3506 -0.0002
LiF+ lithium fluoride cation B3LYP/6-31G* 1 2 1.6015 1.6017 -0.0002
LiF- lithium fluoride anion B3LYP/6-31G* 1 2 1.6015 1.6017 -0.0002
LiF lithium fluoride B3LYP/6-31G* 1 2 1.6015 1.6017 -0.0002
HOCH2COOH Hydroxyacetic acid B3LYP/6-31G* 2 3 1.3456 1.3458 -0.0002
NH3NH3 Ammonia Dimer B3LYP/3-21G 1 3 2.1959 2.1961 -0.0002
HNO3 Nitric acid B3LYP/6-31+G** 1 2 1.4107 1.4109 -0.0002
ClO- chlorine monoxide anion B3LYP/6-31G* 1 2 1.5120 1.5122 -0.0002
ClO Monochlorine monoxide B3LYP/6-31G* 1 2 1.5120 1.5122 -0.0002
ClO+ chlorine monoxide cation B3LYP/6-31G* 1 2 1.5120 1.5122 -0.0002
C5H6 1,3-Cyclopentadiene B3LYP/6-31+G** 7 10 1.3521 1.3523 -0.0002
C5H6 1,3-Cyclopentadiene B3LYP/6-31+G** 8 11 1.3521 1.3523 -0.0002
CaH2 Calcium Hydride B3LYP/6-31G* 1 2 2.1094 2.1095 -0.0002
CaH2 Calcium Hydride B3LYP/6-31G* 1 3 2.1094 2.1095 -0.0002
ZnCl2 Zinc dichloride B3LYP/6-31G* 1 2 2.0819 2.0821 -0.0002
ZnCl2 Zinc dichloride B3LYP/6-31G* 1 3 2.0819 2.0821 -0.0002
H2OH2O water dimer B3LYP/6-31+G** 3 5 0.9656 0.9658 -0.0002
H2OH2O water dimer B3LYP/6-31+G** 3 6 0.9656 0.9658 -0.0002
C4H4N2 1,3-Diazine B3LYP/6-31+G** 3 5 1.3396 1.3398 -0.0002
C4H4N2 1,3-Diazine B3LYP/6-31+G** 4 6 1.3396 1.3398 -0.0002
CH2CHCH2CH2CH3 1-pentene B3LYP/6-31G* 5 15 1.0971 1.0973 -0.0002
C6H4 Benzyne B3LYP/6-31G* 1 2 1.2510 1.2512 -0.0002
CH2ClCHClCH3 Propane, 1,2-dichloro- B3LYP/6-31G* 5 8 1.5204 1.5206 -0.0002
C6H12 2-Hexene, (E)- B3LYP/6-31G* 1 2 1.5024 1.5026 -0.0002
C4H8O2 Ethyl acetate B3LYP/6-31G* 2 4 1.5174 1.5175 -0.0002
MgS+ magnesium sulfide cation B3LYP/6-31G* 1 2 2.2394 2.2396 -0.0002
MgS magnesium sulfide B3LYP/6-31G* 1 2 2.2394 2.2396 -0.0002
MgS- magnesium sulfide anion B3LYP/6-31G* 1 2 2.2394 2.2396 -0.0002
C4H6OS Dihydro-2-(3H)-thiophenone B3LYP/6-31G* 10 11 1.2038 1.2040 -0.0002
C4H6O2 2,3-Butanedione B3LYP/6-31G* 1 3 1.5087 1.5088 -0.0002
C4H6O2 2,3-Butanedione B3LYP/6-31G* 2 4 1.5087 1.5088 -0.0002
C3H7NO Propanamide B3LYP/6-31G* 8 12 1.5284 1.5286 -0.0002
C4H4S Thiophene B3LYP/6-31+G** 2 4 1.3702 1.3703 -0.0002
C4H4S Thiophene B3LYP/6-31+G** 3 5 1.3702 1.3703 -0.0002
C4H6(CH3)2 dimethylcyclobutane B3LYP/6-31G* 1 6 1.5274 1.5276 -0.0002
C6H8 1,4-Cyclohexadiene B3LYP/6-31+G** 3 4 1.3374 1.3376 -0.0002
C6H8 1,4-Cyclohexadiene B3LYP/6-31+G** 5 6 1.3374 1.3376 -0.0002
H2OH2O water dimer B3LYP/6-31+G** 1 2 0.9732 0.9734 -0.0002
C5H10S 2H-Thiopyran, tetrahydro- B3LYP/6-31+G** 2 3 1.5376 1.5377 -0.0002
C5H10S 2H-Thiopyran, tetrahydro- B3LYP/6-31+G** 2 4 1.5376 1.5377 -0.0002
CH2Cl chloromethyl radical B3LYP/6-31G* 1 3 1.0805 1.0806 -0.0002
CH2Cl chloromethyl radical B3LYP/6-31G* 1 4 1.0805 1.0806 -0.0002
C7H16 2-methylhexane B3LYP/6-31G* 1 2 1.5362 1.5363 -0.0002
SO- sulfur monoxide anion B3LYP/6-31G* 1 2 1.5175 1.5177 -0.0002
SO Sulfur monoxide B3LYP/6-31G* 1 2 1.5175 1.5177 -0.0002
SO+ sulfur monoxide cation B3LYP/6-31G* 1 2 1.5175 1.5177 -0.0002
CH2CHCH2CH2CH3 1-pentene B3LYP/6-31G* 2 3 1.5049 1.5051 -0.0002
C6H10 1,3-Hexadiene, (Z)- B3LYP/6-31G* 12 16 1.5310 1.5312 -0.0002
ClO- chlorine monoxide anion B3LYP/6-31G* 1 2 1.5046 1.5048 -0.0002
ClO Monochlorine monoxide B3LYP/6-31G* 1 2 1.5046 1.5048 -0.0002
ClO+ chlorine monoxide cation B3LYP/6-31G* 1 2 1.5046 1.5048 -0.0002
C5H12O 1-Butanol, 3-methyl- B3LYP/6-31G* 13 18 1.5440 1.5442 -0.0002
C5H4O2 furfural B3LYP/6-31G* 3 9 1.0808 1.0810 -0.0002
C5H12S 1-Butanethiol, 3-methyl- B3LYP/6-31G* 1 6 1.5468 1.5470 -0.0002
CH3SH Methanethiol B3LYP/6-31+G** 1 5 1.0915 1.0917 -0.0002
CH3SH Methanethiol B3LYP/6-31+G** 1 6 1.0915 1.0917 -0.0002
C5H10 2-Butene, 2-methyl- B3LYP/6-31+G** 11 12 1.5115 1.5117 -0.0002
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.7547 1.7549 -0.0002
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 1.7547 1.7549 -0.0002
LiO lithium oxide B3LYP/6-31G* 1 2 1.7547 1.7549 -0.0002
C5H10O Oxetane, 3,3-dimethyl- B3LYP/6-31G* 9 10 1.5525 1.5526 -0.0002
C5H10O Oxetane, 3,3-dimethyl- B3LYP/6-31G* 9 11 1.5525 1.5526 -0.0002
CH2Cl2 Methylene chloride B3LYP/6-31+G** 1 4 1.7915 1.7917 -0.0002
CH2Cl2 Methylene chloride B3LYP/6-31+G** 1 5 1.7915 1.7917 -0.0002
C5H8 Ethenylcyclopropane B3LYP/6-31G* 2 3 1.5202 1.5204 -0.0002
CHCCH2CH3 1-Butyne B3LYP/6-31+G** 4 7 1.5406 1.5408 -0.0002
CHClCHCH2CH3 (Z)-1-Chloro-1-butene B3LYP/6-31G* 5 11 1.5079 1.5081 -0.0002
C3H6S Thietane B3LYP/6-31+G** 3 8 1.0917 1.0919 -0.0002
C3H6S Thietane B3LYP/6-31+G** 2 6 1.0917 1.0919 -0.0002
C3H6N2 3-Aminopropionitrile B3LYP/6-31G* 3 6 1.4550 1.4551 -0.0002
C6H10 1-Hexyne B3LYP/6-31G* 11 12 1.0993 1.0994 -0.0002
C6H10 1-Hexyne B3LYP/6-31G* 11 13 1.0993 1.0994 -0.0002
ZnCH3 Zinc monomethyl B3LYP/6-31G* 1 2 1.9680 1.9682 -0.0002
CH3CH2O Ethoxy radical B3LYP/6-31G* 2 3 1.3709 1.3710 -0.0002
C3H6O Oxetane B3LYP/6-31G* 2 10 1.4458 1.4459 -0.0002
C3H6O Oxetane B3LYP/6-31G* 1 10 1.4458 1.4459 -0.0002
CH2CF2 Ethene, 1,1-difluoro- B3LYP/6-31+G** 1 2 1.3220 1.3222 -0.0002
NH3NH3 Ammonia Dimer B3LYP/6-311+G(3df,2pd) 1 2 1.0179 1.0180 -0.0002
C5H10 Cyclopentane B3LYP/6-31G* 1 5 1.5368 1.5370 -0.0002
C5H8 1,2-Butadiene, 3-methyl- B3LYP/6-31+G** 2 5 1.3131 1.3133 -0.0002
C5H8 1-pentyne B3LYP/6-31G* 2 3 1.4634 1.4635 -0.0002
C5H8 1,3-Butadiene, 2-methyl- B3LYP/6-31G* 2 5 1.5094 1.5096 -0.0002
ZnCH2 Zinc methylene B3LYP/6-31G* 1 2 1.8894 1.8895 -0.0002
C5H10O 2H-Pyran, tetrahydro- B3LYP/6-31G* 7 13 1.1054 1.1055 -0.0002
C5H10O 2H-Pyran, tetrahydro- B3LYP/6-31G* 8 14 1.1054 1.1055 -0.0002
HNS- HNS- B3LYP/6-31G* 1 2 1.5831 1.5832 -0.0002
HNS HNS B3LYP/6-31G* 1 2 1.5831 1.5832 -0.0002
CHClCCl2 Trichloroethylene B3LYP/6-31G* 2 6 1.7289 1.7290 -0.0002
P2H4 H2PPH2 B3LYP/6-31G* 1 4 1.4229 1.4231 -0.0002
P2H4 H2PPH2 B3LYP/6-31G* 2 6 1.4229 1.4231 -0.0002
NaBr- sodium bromide anion B3LYP/6-31G* 1 2 2.8632 2.8633 -0.0002
NaBr Sodium Bromide B3LYP/6-31G* 1 2 2.8632 2.8633 -0.0002
NaBr+ sodium bromide cation B3LYP/6-31G* 1 2 2.8632 2.8633 -0.0002
C4H10O 1-Propanol, 2-methyl- B3LYP/6-31G* 1 2 1.5364 1.5366 -0.0002
C4H10O Methyl propyl ether B3LYP/6-31G* 10 13 1.5243 1.5245 -0.0002
C5H10 Cyclopentane B3LYP/6-31G* 3 4 1.5598 1.5600 -0.0002
C3H3NO Isoxazole B3LYP/6-31+G** 7 8 1.3127 1.3129 -0.0002
C5H10S Cyclopentanethiol B3LYP/6-31G* 12 14 1.5351 1.5352 -0.0001
C5H12O Propane, 2-methoxy-2-methyl- B3LYP/6-31G* 2 7 1.5378 1.5379 -0.0001
C5H12O Propane, 2-methoxy-2-methyl- B3LYP/6-31G* 2 8 1.5378 1.5379 -0.0001
CH3PH2 Methyl phosphine B3LYP/6-31G* 2 6 1.4255 1.4257 -0.0001
CH3PH2 Methyl phosphine B3LYP/6-31G* 2 7 1.4255 1.4257 -0.0001
C4H9N Pyrrolidine B3LYP/6-31+G** 5 6 1.5583 1.5585 -0.0001
C5H6 1,3-Cyclopentadiene B3LYP/6-31+G** 2 9 1.1004 1.1005 -0.0001
C5H6 1,3-Cyclopentadiene B3LYP/6-31+G** 1 9 1.1004 1.1005 -0.0001
C3H4N2 1H-Pyrazole B3LYP/6-31+G** 4 6 1.4154 1.4156 -0.0001
CH3CH2CH2CN Butanenitrile B3LYP/6-31+G** 11 12 1.1615 1.1617 -0.0001
C5H8 1-pentyne B3LYP/6-31G* 4 5 1.5306 1.5307 -0.0001
C2H6N2O Urea, methyl- B3LYP/6-31G* 1 6 1.4540 1.4542 -0.0001
C5H12S Propane, 2-(ethylthio)- B3LYP/6-31G* 5 6 1.8546 1.8548 -0.0001
LiN+ Lithium Nitride cation B3LYP/6-31G* 1 2 1.8878 1.8879 -0.0001
LiN Lithium Nitride B3LYP/6-31G* 1 2 1.8878 1.8879 -0.0001
C6H5CHO benzaldehyde B3LYP/6-31G* 2 3 1.3905 1.3907 -0.0001
HClO3 Chloric Acid B3LYP/6-31G* 1 2 1.7585 1.7587 -0.0001
CCl2- dichloromethylene anion B3LYP/6-31+G** 1 2 1.7459 1.7461 -0.0001
CCl2 dichloromethylene B3LYP/6-31+G** 1 2 1.7459 1.7461 -0.0001
CCl2+ dichloromethylene cation B3LYP/6-31+G** 1 2 1.7459 1.7461 -0.0001
CCl2- dichloromethylene anion B3LYP/6-31+G** 1 3 1.7459 1.7461 -0.0001
CCl2 dichloromethylene B3LYP/6-31+G** 1 3 1.7459 1.7461 -0.0001
CCl2+ dichloromethylene cation B3LYP/6-31+G** 1 3 1.7459 1.7461 -0.0001
HNS HNS B3LYP/6-31G* 1 2 1.7212 1.7213 -0.0001
HNS- HNS- B3LYP/6-31G* 1 2 1.7212 1.7213 -0.0001
LiN Lithium Nitride B3LYP/6-31G* 1 2 1.8519 1.8521 -0.0001
LiN+ Lithium Nitride cation B3LYP/6-31G* 1 2 1.8519 1.8521 -0.0001
C6H13N cyclohexanamine B3LYP/6-31G* 4 5 1.5425 1.5426 -0.0001
P2H4 H2PPH2 B3LYP/6-31G* 2 5 1.4246 1.4247 -0.0001
P2H4 H2PPH2 B3LYP/6-31G* 1 3 1.4246 1.4247 -0.0001
C6H12O2 Methyl pivalate B3LYP/6-31G* 2 5 1.5452 1.5453 -0.0001
C4H6O Cyclobutanone B3LYP/6-31G* 5 7 1.0925 1.0927 -0.0001
H2NCH2COOH Glycine B3LYP/6-31G* 4 5 1.4515 1.4516 -0.0001
SSO Disulfur monoxide B3LYP/6-31+G** 1 2 1.4890 1.4892 -0.0001
CH3CHClCH3 Propane, 2-chloro- B3LYP/6-31G* 1 6 1.8416 1.8417 -0.0001
PO- phosphorus monoxide anion B3LYP/6-31G* 1 2 1.5760 1.5762 -0.0001
PO Phosphorus monoxide B3LYP/6-31G* 1 2 1.5760 1.5762 -0.0001
PO+ phosphorus monoxide cation B3LYP/6-31G* 1 2 1.5760 1.5762 -0.0001
ZnCH2 Zinc methylene B3LYP/6-31G* 2 3 1.0803 1.0805 -0.0001
ZnCH2 Zinc methylene B3LYP/6-31G* 2 4 1.0803 1.0805 -0.0001
CH3CH2CHO Propanal B3LYP/6-31+G** 3 10 1.1130 1.1132 -0.0001
C5H8O 2H-Pyran, 3,4-dihydro- B3LYP/6-31G* 12 13 1.1002 1.1003 -0.0001
C6H10 Cyclopentene, 3-methyl- B3LYP/6-31G* 12 16 1.5339 1.5340 -0.0001
CH6N4S Carbonothioic dihydrazide B3LYP/6-31G* 4 10 1.0179 1.0180 -0.0001
C2H- Ethynyl anion B3LYP/6-31G 1 3 1.0942 1.0944 -0.0001
C2H Ethynyl radical B3LYP/6-31G 1 3 1.0942 1.0944 -0.0001
C2H+ Ethynyl cation B3LYP/6-31G 1 3 1.0942 1.0944 -0.0001
C2H6N2O Urea, methyl- B3LYP/6-31G* 5 6 1.0103 1.0105 -0.0001
CH2CHCHO Acrolein B3LYP/6-31G* 1 5 1.1139 1.1141 -0.0001
C4H8Cl2 Butane, 1,3-dichloro- B3LYP/6-31G* 5 7 1.8415 1.8417 -0.0001
C4H4N2 Pyridazine B3LYP/6-31+G** 1 4 1.3995 1.3996 -0.0001
C4H4N2 Pyridazine B3LYP/6-31+G** 2 3 1.3995 1.3996 -0.0001
PS- phosphorus monosulfide anion B3LYP/6-31G* 1 2 1.8416 1.8417 -0.0001
PS phosphorus sulfide B3LYP/6-31G* 1 2 1.8416 1.8417 -0.0001
PS+ phosphorus monosulfide cation B3LYP/6-31G* 1 2 1.8416 1.8417 -0.0001
S2 Sulfur diatomic B3LYP/6-31G* 1 2 1.9294 1.9295 -0.0001
S2- sulfur dimer anion B3LYP/6-31G* 1 2 1.9294 1.9295 -0.0001
S2+ sulfur dimer cation B3LYP/6-31G* 1 2 1.9294 1.9295 -0.0001
CH3CHFCl Ethane, 1-chloro-1-fluoro- B3LYP/6-31G* 1 2 1.5101 1.5103 -0.0001
H2SO4 Sulfuric acid B3LYP/6-31+G** 1 2 1.4474 1.4476 -0.0001
H2SO4 Sulfuric acid B3LYP/6-31+G** 1 3 1.4474 1.4476 -0.0001
C4H8Cl2 Butane, 1,2-dichloro- B3LYP/6-31G* 8 12 1.5304 1.5305 -0.0001
CuH Copper monohydride B3LYP/6-31G* 1 2 1.4191 1.4192 -0.0001
C2Cl4 Tetrachloroethylene B3LYP/6-31G* 1 3 1.7313 1.7315 -0.0001
C2Cl4 Tetrachloroethylene B3LYP/6-31G* 1 4 1.7313 1.7315 -0.0001
C2Cl4 Tetrachloroethylene B3LYP/6-31G* 2 5 1.7313 1.7315 -0.0001
C2Cl4 Tetrachloroethylene B3LYP/6-31G* 2 6 1.7313 1.7315 -0.0001
Zn(CH3)2 dimethyl zinc B3LYP/6-31G* 1 2 1.9205 1.9207 -0.0001
Zn(CH3)2 dimethyl zinc B3LYP/6-31G* 1 3 1.9205 1.9207 -0.0001
CH3CHSHCH3 2-Propanethiol B3LYP/6-31G* 1 3 1.0967 1.0968 -0.0001
CH2CHCHClCH3 1-Butene, 3-chloro- B3LYP/6-31G* 6 12 1.8530 1.8532 -0.0001
C4H11NO Diethylhydroxylamine B3LYP/6-31G* 1 2 1.4298 1.4300 -0.0001
C4H7NO 2-Pyrrolidinone B3LYP/6-31G* 1 5 1.4553 1.4554 -0.0001
PCl5 Phosphorus pentachloride B3LYP/6-31G* 1 3 2.0701 2.0702 -0.0001
PCl5 Phosphorus pentachloride B3LYP/6-31G* 1 4 2.0701 2.0702 -0.0001
SF2- sulfur difluoride anion B3LYP/6-31G* 1 2 1.6249 1.6250 -0.0001
SF2 sulfur difluoride B3LYP/6-31G* 1 2 1.6249 1.6250 -0.0001
SF2+ sulfur difluoride cation B3LYP/6-31G* 1 2 1.6249 1.6250 -0.0001
SF2- sulfur difluoride anion B3LYP/6-31G* 1 3 1.6249 1.6250 -0.0001
SF2 sulfur difluoride B3LYP/6-31G* 1 3 1.6249 1.6250 -0.0001
SF2+ sulfur difluoride cation B3LYP/6-31G* 1 3 1.6249 1.6250 -0.0001
PCl5 Phosphorus pentachloride B3LYP/6-31G* 1 2 2.0701 2.0702 -0.0001
CH3NH2 methyl amine B3LYP/6-31+G** 2 6 1.0156 1.0158 -0.0001
CH3NH2 methyl amine B3LYP/6-31+G** 2 7 1.0156 1.0158 -0.0001
C4H6S Thiophene, 2,3-dihydro- B3LYP/6-31+G** 1 11 1.8564 1.8566 -0.0001
C2H6N2O2 (E)-Azodioxymethane B3LYP/6-31G* 1 3 1.2689 1.2690 -0.0001
C2H6N2O2 (E)-Azodioxymethane B3LYP/6-31G* 2 4 1.2689 1.2690 -0.0001
CHF2Cl difluorochloromethane B3LYP/6-31G* 1 2 1.0904 1.0905 -0.0001
C6H10 1,3-Hexadiene, (Z)- B3LYP/6-31G* 4 6 1.4587 1.4588 -0.0001
C6H12 Pentane, 3-methylene- B3LYP/6-31G* 5 15 1.5166 1.5168 -0.0001
C5H8 1-pentyne B3LYP/6-31G* 3 4 1.5435 1.5436 -0.0001
C6H12 Pentane, 3-methylene- B3LYP/6-31G* 12 15 1.5166 1.5168 -0.0001
C5H4O2 furfural B3LYP/6-31G* 4 6 1.4552 1.4554 -0.0001
C6H12O2 Methyl pivalate B3LYP/6-31G* 1 9 1.0941 1.0942 -0.0001
S2+ sulfur dimer cation B3LYP/6-31G* 1 2 1.8443 1.8444 -0.0001
S2 Sulfur diatomic B3LYP/6-31G* 1 2 1.8443 1.8444 -0.0001
S2- sulfur dimer anion B3LYP/6-31G* 1 2 1.8443 1.8444 -0.0001
C3H4N2 1H-Pyrazole B3LYP/6-31+G** 5 6 1.0813 1.0814 -0.0001
C5H11 2-Methylbut-2-yl radical B3LYP/6-31G* 13 15 1.1070 1.1071 -0.0001
C7H16 3-methylhexane B3LYP/6-31G* 4 6 1.5331 1.5333 -0.0001
HCF Fluoromethylene B3LYP/6-31+G** 1 2 1.1255 1.1256 -0.0001
C6H12O2 Methyl pivalate B3LYP/6-31G* 3 6 1.3559 1.3560 -0.0001
C5H12S 2-Butanethiol, 3-methyl- B3LYP/6-31G* 11 13 1.5483 1.5484 -0.0001
C4H10OS Diethyl sulfoxide B3LYP/6-31G* 5 9 1.5269 1.5270 -0.0001
C2H5SC2H5 Diethyl sulfide B3LYP/6-31+G** 2 4 1.5287 1.5288 -0.0001
C2H5SC2H5 Diethyl sulfide B3LYP/6-31+G** 3 5 1.5287 1.5288 -0.0001
SiC+ silicon monocarbide cation B3LYP/6-31G* 1 2 1.7254 1.7255 -0.0001
SiC silicon monocarbide B3LYP/6-31G* 1 2 1.7254 1.7255 -0.0001
SiC- silicon monocarbide anion B3LYP/6-31G* 1 2 1.7254 1.7255 -0.0001
NCl- nitrogen monochloride anion B3LYP/6-31G* 1 2 1.6204 1.6205 -0.0001
NCl nitrogen monochloride B3LYP/6-31G* 1 2 1.6204 1.6205 -0.0001
NCl+ nitrogen monochloride cation B3LYP/6-31G* 1 2 1.6204 1.6205 -0.0001
C6H12 Cyclobutane, ethyl- B3LYP/6-31G* 11 14 1.5612 1.5613 -0.0001
CH2FCl fluorochloromethane B3LYP/6-31G* 1 3 1.8019 1.8020 -0.0001
C5H11Cl Pentane, 1-chloro- B3LYP/6-31G* 1 3 1.5224 1.5225 -0.0001
C5H12S 1-Pentanethiol B3LYP/6-31G* 6 9 1.5351 1.5352 -0.0001
C4H9NO Butanamide B3LYP/6-31G* 1 5 1.5307 1.5308 -0.0001
C6H10 Cyclopentene, 4-methyl- B3LYP/6-31G* 11 12 1.0985 1.0986 -0.0001
C7H16 3-methylhexane B3LYP/6-31G* 1 4 1.5432 1.5433 -0.0001
C3H3- Propargyl anion B3LYP/6-31+G** 1 2 1.3707 1.3708 -0.0001
C3H3 Propargyl radical B3LYP/6-31+G** 1 2 1.3707 1.3708 -0.0001
C3H3+ Propargyl cation B3LYP/6-31+G** 1 2 1.3707 1.3708 -0.0001
C6H12 1-Butene, 2,3-dimethyl- B3LYP/6-31G* 13 15 1.5343 1.5344 -0.0001
C5H10S 3-Ethylthio-1-propene B3LYP/6-31G* 8 9 1.8366 1.8367 -0.0001
C6H14 Pentane, 2-methyl- B3LYP/6-31G* 9 12 1.5349 1.5350 -0.0001
CH2OOH CH2OOH B3LYP/6-31G* 2 3 1.4585 1.4586 -0.0001
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 3 7 1.0164 1.0165 -0.0001
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.6151 1.6152 -0.0001
LiO lithium oxide B3LYP/6-31G* 1 2 1.6151 1.6152 -0.0001
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 1.6151 1.6152 -0.0001
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 7 12 1.0966 1.0967 -0.0001
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 6 10 1.0966 1.0967 -0.0001
ClNO2 Nitryl chloride B3LYP/6-31+G** 2 3 1.1968 1.1969 -0.0001
ClNO2 Nitryl chloride B3LYP/6-31+G** 2 4 1.1968 1.1969 -0.0001
C2H3N3 1H-1,2,4-Triazole B3LYP/6-31+G** 7 8 1.0808 1.0809 -0.0001
CaH2 Calcium Hydride B3LYP/6-311+G(3df,2p) 1 2 2.0475 2.0476 -0.0001
CaH2 Calcium Hydride B3LYP/6-311+G(3df,2p) 1 3 2.0475 2.0476 -0.0001
C2H5F fluoroethane B3LYP/6-31G* 1 2 1.5164 1.5166 -0.0001
C4H6S Thiophene, 2,5-dihydro- B3LYP/6-31G* 1 2 1.8521 1.8522 -0.0001
C4H6S Thiophene, 2,5-dihydro- B3LYP/6-31G* 1 3 1.8521 1.8522 -0.0001
CH3CH2O Ethoxy radical B3LYP/6-31G* 2 4 2.1772 2.1773 -0.0001
H2OH2O water dimer B3LYP/6-31+G** 2 4 0.9640 0.9641 -0.0001
NS- nitrogen sulfide anion B3LYP/6-31G* 1 2 1.6174 1.6175 -0.0001
NS Mononitrogen monosulfide B3LYP/6-31G* 1 2 1.6174 1.6175 -0.0001
NS+ nitrogen sulfide cation B3LYP/6-31G* 1 2 1.6174 1.6175 -0.0001
H2CCCCH2 Butatriene B3LYP/6-31+G** 1 3 1.3199 1.3200 -0.0001
H2CCCCH2 Butatriene B3LYP/6-31+G** 2 4 1.3199 1.3200 -0.0001
Al(CH3)3 trimethyl aluminum B3LYP/STO-3G 1 3 1.9162 1.9163 -0.0001
Al(CH3)3 trimethyl aluminum B3LYP/STO-3G 1 4 1.9162 1.9163 -0.0001
C4H6OS Dihydro-3-(2H)-thiophenone B3LYP/6-31G* 8 10 1.0932 1.0933 -0.0001
Al(CH3)3 trimethyl aluminum B3LYP/STO-3G 1 2 1.9162 1.9163 -0.0001
C4H6S Thiophene, 2,5-dihydro- B3LYP/6-31+G** 1 2 1.8524 1.8526 -0.0001
C4H6S Thiophene, 2,5-dihydro- B3LYP/6-31+G** 1 3 1.8524 1.8526 -0.0001
C4H10O 1-Propanol, 2-methyl- B3LYP/6-31G* 2 14 1.1041 1.1042 -0.0001
PCl- phosphorus monochloride anion B3LYP/6-31G* 1 2 2.0448 2.0449 -0.0001
PCl+ phosphorus monochloride cation B3LYP/6-31G* 1 2 2.0448 2.0449 -0.0001
PCl phosphorus chloride B3LYP/6-31G* 1 2 2.0448 2.0449 -0.0001
C2H3OC2H5 Ethene, ethoxy- B3LYP/6-31G* 4 5 1.0912 1.0914 -0.0001
C3H5Cl 1-Propene, 3-chloro- B3LYP/6-31G* 3 4 1.8346 1.8347 -0.0001
C6H12 2-Pentene, 3-methyl-, (E)- B3LYP/6-31G* 9 12 1.5395 1.5397 -0.0001
C5H10 Cyclopropane, 1,1-dimethyl- B3LYP/6-31+G** 5 15 1.0952 1.0953 -0.0001
C5H10 Cyclopropane, 1,1-dimethyl- B3LYP/6-31+G** 4 14 1.0952 1.0953 -0.0001
FNO Nitrosyl fluoride B3LYP/6-31+G** 2 3 1.1406 1.1408 -0.0001
SO- sulfur monoxide anion B3LYP/6-31G* 1 2 1.5175 1.5176 -0.0001
SO Sulfur monoxide B3LYP/6-31G* 1 2 1.5175 1.5176 -0.0001
SO+ sulfur monoxide cation B3LYP/6-31G* 1 2 1.5175 1.5176 -0.0001
N(CH3)2CONH2 Urea, N,N-dimethyl- B3LYP/6-31G* 3 4 1.3792 1.3793 -0.0001
CF3OF Trifluoromethylhypofluorite B3LYP/6-31G* 1 4 1.3302 1.3303 -0.0001
CF- carbon monofluoride anion B3LYP/6-31G* 1 2 1.4641 1.4642 -0.0001
CF Fluoromethylidyne B3LYP/6-31G* 1 2 1.4641 1.4642 -0.0001
CF+ carbon monofluoride cation B3LYP/6-31G* 1 2 1.4641 1.4642 -0.0001
C2H4N2O2 Oxalamide B3LYP/6-31G* 1 5 1.3480 1.3481 -0.0001
C2H4N2O2 Oxalamide B3LYP/6-31G* 2 6 1.3480 1.3481 -0.0001
C6H12 Pentane, 3-methylene- B3LYP/6-31G* 12 13 1.0992 1.0993 -0.0001
C6H12 Pentane, 3-methylene- B3LYP/6-31G* 5 6 1.0992 1.0993 -0.0001
C5H10 Cyclopropane, 1,1-dimethyl- B3LYP/6-31+G** 1 4 1.5198 1.5199 -0.0001
C5H10 Cyclopropane, 1,1-dimethyl- B3LYP/6-31+G** 1 5 1.5198 1.5199 -0.0001
AlH2- aluminum dihydride anion B3LYP/6-31G* 1 2 1.7082 1.7083 -0.0001
AlH2- aluminum dihydride anion B3LYP/6-31G* 1 3 1.7082 1.7083 -0.0001
AlH2 aluminum dihydride B3LYP/6-31G* 1 2 1.7082 1.7083 -0.0001
AlH2 aluminum dihydride B3LYP/6-31G* 1 3 1.7082 1.7083 -0.0001
AlH2+ aluminum dihydride cation B3LYP/6-31G* 1 2 1.7082 1.7083 -0.0001
AlH2+ aluminum dihydride cation B3LYP/6-31G* 1 3 1.7082 1.7083 -0.0001
HCO3- bicarbonate anion B3LYP/6-31G* 1 2 1.4539 1.4540 -0.0001
SiS- silicon monosulfide anion B3LYP/6-31G* 1 2 2.0601 2.0602 -0.0001
SiS silicon monosulfide B3LYP/6-31G* 1 2 2.0601 2.0602 -0.0001
SiS+ silicon monosulfide cation B3LYP/6-31G* 1 2 2.0601 2.0602 -0.0001
CH3NHCH2COOH Sarcosine B3LYP/6-31G* 1 2 1.4653 1.4654 -0.0001
H2OH2O water dimer B3LYP/3-21G 3 5 0.9958 0.9959 -0.0001
C5H12S Butane, 1-(methylthio)- B3LYP/6-31G* 3 4 1.8263 1.8264 -0.0001
C5H12S Ethyl propyl sulfide B3LYP/6-31G* 9 10 1.0971 1.0972 -0.0001
C5H12S Ethyl propyl sulfide B3LYP/6-31G* 9 11 1.0971 1.0972 -0.0001
CH3SSCH3 Disulfide, dimethyl B3LYP/6-31G* 1 3 1.8364 1.8365 -0.0001
CH3SSCH3 Disulfide, dimethyl B3LYP/6-31G* 2 4 1.8364 1.8365 -0.0001
CH3CHClCH2CH3 Butane, 2-chloro- B3LYP/6-31G* 5 7 1.8441 1.8442 -0.0001
C2H3N3 1H-1,2,4-Triazole B3LYP/6-31+G** 5 7 1.3520 1.3521 -0.0001
C3H8O2S (Methylsulphonyl)ethane B3LYP/6-31+G** 8 12 1.8108 1.8109 -0.0001
C5H4O2 furfural B3LYP/6-31G* 2 8 1.0799 1.0800 -0.0001
C6H12 2-Hexene, (Z)- B3LYP/6-31G* 5 6 1.5315 1.5317 -0.0001
C3H4O2S 2H-Thiete-1,1-dioxide B3LYP/6-31G* 1 8 1.8668 1.8669 -0.0001
C6H12O2 Methyl pivalate B3LYP/6-31G* 1 10 1.0941 1.0942 -0.0001
C4H6O2 γ–Butyrolactone B3LYP/6-31G* 9 12 1.4414 1.4415 -0.0001
C5H6S Thiophene, 3-methyl- B3LYP/6-31G* 4 7 1.7373 1.7374 -0.0001
CH3ONO Methyl nitrite B3LYP/6-31+G** 1 4 1.0932 1.0933 -0.0001
CH3ONO Methyl nitrite B3LYP/6-31+G** 1 5 1.0932 1.0933 -0.0001
C4H7NO Oxazole, 4,5-dihydro-2-methyl- B3LYP/6-31G* 2 3 1.5524 1.5526 -0.0001
CH2NN diazirine B3LYP/6-31G* 2 3 1.2283 1.2284 -0.0001
C4H10S2 1,4-Butanedithiol B3LYP/6-31G* 3 5 1.5304 1.5305 -0.0001
C4H10S2 1,4-Butanedithiol B3LYP/6-31G* 4 6 1.5304 1.5305 -0.0001
C5H10O Cyclopentanol B3LYP/6-31G* 15 16 0.9695 0.9697 -0.0001
C4H6OS Dihydro-3-(2H)-thiophenone B3LYP/6-31G* 1 8 1.5388 1.5389 -0.0001
C10H16 adamantane B3LYP/6-31G* 3 6 1.5436 1.5437 -0.0001
C10H16 adamantane B3LYP/6-31G* 3 7 1.5436 1.5437 -0.0001
C10H16 adamantane B3LYP/6-31G* 1 5 1.5436 1.5437 -0.0001
C10H16 adamantane B3LYP/6-31G* 1 7 1.5436 1.5437 -0.0001
C10H16 adamantane B3LYP/6-31G* 1 9 1.5436 1.5437 -0.0001
C10H16 adamantane B3LYP/6-31G* 3 10 1.5436 1.5437 -0.0001
C10H16 adamantane B3LYP/6-31G* 4 6 1.5436 1.5437 -0.0001
C10H16 adamantane B3LYP/6-31G* 4 8 1.5436 1.5437 -0.0001
C10H16 adamantane B3LYP/6-31G* 4 9 1.5436 1.5437 -0.0001
C10H16 adamantane B3LYP/6-31G* 2 5 1.5436 1.5437 -0.0001
C10H16 adamantane B3LYP/6-31G* 2 8 1.5436 1.5437 -0.0001
C10H16 adamantane B3LYP/6-31G* 2 10 1.5436 1.5437 -0.0001
C5H8 Cyclobutane, methylene- B3LYP/6-31G* 1 3 1.5241 1.5242 -0.0001
C5H8 Cyclobutane, methylene- B3LYP/6-31G* 2 3 1.5241 1.5242 -0.0001
C6H12 2-Pentene, 3-methyl-, (Z)- B3LYP/6-31G* 1 5 1.5405 1.5406 -0.0001
S2Cl2 Disulfur dichloride B3LYP/6-31G* 1 3 2.1220 2.1221 -0.0001
S2Cl2 Disulfur dichloride B3LYP/6-31G* 2 4 2.1220 2.1221 -0.0001
C2H5F fluoroethane B3LYP/6-31+G** 2 7 1.0940 1.0941 -0.0001
C2H5F fluoroethane B3LYP/6-31+G** 2 8 1.0940 1.0941 -0.0001
C5H11Cl Pentane, 1-chloro- B3LYP/6-31G* 3 4 1.5364 1.5366 -0.0001
HCONH2CN2H4 formamide aminomethanimine dimer B3LYP/3-21G 7 8 1.0438 1.0439 -0.0001
C4H6(CH3)2 dimethylcyclobutane B3LYP/6-31G* 1 5 1.5328 1.5329 -0.0001
SiH2- silicon dihydride anion B3LYP/6-31+G** 1 2 1.5294 1.5295 -0.0001
SiH2 silicon dihydride B3LYP/6-31+G** 1 2 1.5294 1.5295 -0.0001
SiH2+ silicon dihydride cation B3LYP/6-31+G** 1 2 1.5294 1.5295 -0.0001
SiH2- silicon dihydride anion B3LYP/6-31+G** 1 3 1.5294 1.5295 -0.0001
SiH2 silicon dihydride B3LYP/6-31+G** 1 3 1.5294 1.5295 -0.0001
SiH2+ silicon dihydride cation B3LYP/6-31+G** 1 3 1.5294 1.5295 -0.0001
CH3CCl2CH3 Propane, 2,2-dichloro- B3LYP/6-31G* 1 2 1.8280 1.8281 -0.0001
CH3CCl2CH3 Propane, 2,2-dichloro- B3LYP/6-31G* 1 3 1.8280 1.8281 -0.0001
H2OCH3OH water methanol dimer B3LYP/6-31+G** 1 3 1.8849 1.8850 -0.0001
SiO- silicon monoxide anion B3LYP/6-31G* 1 2 1.5835 1.5836 -0.0001
SiO+ silicon monoxide cation B3LYP/6-31G* 1 2 1.5835 1.5836 -0.0001
SiO Silicon monoxide B3LYP/6-31G* 1 2 1.5835 1.5836 -0.0001
HOCN cyanic acid B3LYP/6-31G* 2 3 1.3045 1.3046 -0.0001
C(CH3)3NH2 2-Propanamine, 2-methyl- B3LYP/6-31G* 1 12 1.4783 1.4784 -0.0001
CH2ClCH2CH3 Propane, 1-chloro- B3LYP/6-31G* 3 9 1.0951 1.0953 -0.0001
C4H6OS Dihydro-3-(2H)-thiophenone B3LYP/6-31G* 8 9 1.8317 1.8319 -0.0001
As(CH3)3 trimethyl arsine B3LYP/6-31G* 4 7 1.0942 1.0943 -0.0001
As(CH3)3 trimethyl arsine B3LYP/6-31G* 3 6 1.0942 1.0943 -0.0001
As(CH3)3 trimethyl arsine B3LYP/6-31G* 2 5 1.0942 1.0943 -0.0001
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 1 2 1.0993 1.0994 -0.0001
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 1 3 1.0993 1.0994 -0.0001
COFCl Carbonic chloride fluoride B3LYP/6-31G* 1 2 1.1806 1.1807 -0.0001
C4H9N Pyrrolidine B3LYP/6-31G* 5 6 1.5573 1.5574 -0.0001
NCl- nitrogen monochloride anion B3LYP/6-31G* 1 2 1.6551 1.6552 -0.0001
NCl nitrogen monochloride B3LYP/6-31G* 1 2 1.6551 1.6552 -0.0001
NCl+ nitrogen monochloride cation B3LYP/6-31G* 1 2 1.6551 1.6552 -0.0001
CCl2- dichloromethylene anion B3LYP/6-31G* 1 3 1.7525 1.7526 -0.0001
CCl2 dichloromethylene B3LYP/6-31G* 1 3 1.7525 1.7526 -0.0001
CCl2+ dichloromethylene cation B3LYP/6-31G* 1 3 1.7525 1.7526 -0.0001
CCl2- dichloromethylene anion B3LYP/6-31G* 1 2 1.7525 1.7526 -0.0001
CCl2 dichloromethylene B3LYP/6-31G* 1 2 1.7525 1.7526 -0.0001
CCl2+ dichloromethylene cation B3LYP/6-31G* 1 2 1.7525 1.7526 -0.0001
As(CH3)3 trimethyl arsine B3LYP/6-31G* 1 3 1.9763 1.9764 -0.0001
As(CH3)3 trimethyl arsine B3LYP/6-31G* 1 4 1.9763 1.9764 -0.0001
C6H8 Bicyclo[3.1.0]hex-2-ene B3LYP/6-31G* 1 4 1.5071 1.5072 -0.0001
C5H8O 2H-Pyran, 3,4-dihydro- B3LYP/6-31G* 11 13 1.0932 1.0933 -0.0001
As(CH3)3 trimethyl arsine B3LYP/6-31G* 1 2 1.9763 1.9764 -0.0001
PH2- Phosphino anion B3LYP/6-31G* 1 2 1.4293 1.4294 -0.0001
PH2 Phosphino radical B3LYP/6-31G* 1 2 1.4293 1.4294 -0.0001
PH2+ Phosphino cation B3LYP/6-31G* 1 2 1.4293 1.4294 -0.0001
PH2- Phosphino anion B3LYP/6-31G* 1 3 1.4293 1.4294 -0.0001
PH2 Phosphino radical B3LYP/6-31G* 1 3 1.4293 1.4294 -0.0001
PH2+ Phosphino cation B3LYP/6-31G* 1 3 1.4293 1.4294 -0.0001
CH5N3S Hydrazinecarbothioamide B3LYP/6-31G* 4 7 1.3465 1.3466 -0.0001
HNS- HNS- B3LYP/6-31G* 1 3 2.2075 2.2076 -0.0001
HNS HNS B3LYP/6-31G* 1 3 2.2075 2.2076 -0.0001
CaCO3 Calcium Carbonate B3LYP/3-21G 1 4 1.3932 1.3933 -0.0001
CaCO3 Calcium Carbonate B3LYP/3-21G 1 5 1.3932 1.3933 -0.0001
C4H6OS Dihydro-2-(3H)-thiophenone B3LYP/6-31G* 7 12 1.8410 1.8411 -0.0001
N2O3 Dinitrogen trioxide B3LYP/6-31G* 1 3 1.1478 1.1479 -0.0001
N(CH3)2CONH2 Urea, N,N-dimethyl- B3LYP/6-31G* 8 10 1.0991 1.0992 -0.0001
AsF5 Arsenic pentafluoride B3LYP/6-31G* 1 3 1.6939 1.6940 -0.0001
AsF5 Arsenic pentafluoride B3LYP/6-31G* 1 4 1.6939 1.6940 -0.0001
C6H12N2 Triethylenediamine B3LYP/6-31G* 1 3 1.4737 1.4738 -0.0001
C6H12N2 Triethylenediamine B3LYP/6-31G* 2 6 1.4737 1.4738 -0.0001
BCl- boron monochloride anion B3LYP/6-31G* 1 2 2.0610 2.0611 -0.0001
BCl boron monochloride B3LYP/6-31G* 1 2 2.0610 2.0611 -0.0001
BCl+ boron monochloride cation B3LYP/6-31G* 1 2 2.0610 2.0611 -0.0001
C5H6S Thiophene, 3-methyl- B3LYP/6-31+G** 3 11 1.5060 1.5061 -0.0001
CH2CHCH3 Propene B3LYP/6-31+G** 2 6 1.0907 1.0908 -0.0001
C5H8 1,2-Butadiene, 3-methyl- B3LYP/6-31+G** 6 10 1.0977 1.0978 -0.0001
C5H8 1,2-Butadiene, 3-methyl- B3LYP/6-31+G** 6 11 1.0977 1.0978 -0.0001
C5H8 1,2-Butadiene, 3-methyl- B3LYP/6-31+G** 7 12 1.0977 1.0978 -0.0001
C5H8 1,2-Butadiene, 3-methyl- B3LYP/6-31+G** 7 13 1.0977 1.0978 -0.0001
C4H6O Furan, 2,3-dihydro- B3LYP/6-31G* 9 11 1.0933 1.0934 -0.0001
C5H6 Cyclopropylacetylene B3LYP/6-31G* 1 2 1.4396 1.4397 -0.0001
AsF5 Arsenic pentafluoride B3LYP/6-31G* 1 2 1.6939 1.6940 -0.0001
C5H10 2-Butene, 2-methyl- B3LYP/6-31G* 11 12 1.5108 1.5109 -0.0001
C4H9ClO 1-Chloro-2-ethoxyethane B3LYP/6-31G* 3 6 1.4121 1.4122 -0.0001
C6H12N2 Triethylenediamine B3LYP/6-31G* 2 7 1.4737 1.4738 -0.0001
C6H12N2 Triethylenediamine B3LYP/6-31G* 2 8 1.4737 1.4738 -0.0001
C6H12N2 Triethylenediamine B3LYP/6-31G* 1 4 1.4737 1.4738 -0.0001
C6H12N2 Triethylenediamine B3LYP/6-31G* 1 5 1.4737 1.4738 -0.0001
C4H10O 1-Butanol B3LYP/6-31G* 8 15 0.9687 0.9688 -0.0001
CH3CHCHCH3 2-Butene, (E)- B3LYP/6-31+G** 1 2 1.3380 1.3381 -0.0001
C5H10O 2H-Pyran, tetrahydro- B3LYP/6-31G* 8 16 1.0946 1.0947 -0.0001
C5H10O 2H-Pyran, tetrahydro- B3LYP/6-31G* 7 15 1.0946 1.0947 -0.0001
NF+ nitrogen monofluoirde cation B3LYP/6-31G* 1 2 1.3113 1.3114 -0.0001
NF- nitrogen monofluorine anion B3LYP/6-31G* 1 2 1.3113 1.3114 -0.0001
NF nitrogen fluoride B3LYP/6-31G* 1 2 1.3113 1.3114 -0.0001
GeH3CH3 methyl germane B3LYP/6-31G* 1 2 1.9519 1.9520 -0.0001
C5H10S Thiophene, tetrahydro-2-methyl- B3LYP/6-31G* 11 14 1.5318 1.5319 -0.0001
C5H8O 2H-Pyran, 3,4-dihydro- B3LYP/6-31G* 5 7 1.0983 1.0984 -0.0001
C6H10 Bicyclo[3.1.0]hexane B3LYP/6-31G* 6 13 2.1511 2.1512 -0.0001
C3H3N acrylonitrile B3LYP/6-31+G** 3 5 1.3402 1.3403 -0.0001
C3H3N+ acrylonitrile cation B3LYP/6-31+G** 3 5 1.3402 1.3403 -0.0001
HCCO ketenyl radical B3LYP/6-31G* 1 3 1.1827 1.1828 -0.0001
CH2ClCH2CH3 Propane, 1-chloro- B3LYP/6-31G* 2 3 1.5343 1.5343 -0.0001
CS2+ Carbon disulfide cation B3LYP/6-31G* 1 2 1.5631 1.5632 -0.0001
CS2 Carbon disulfide B3LYP/6-31G* 1 3 1.5631 1.5632 -0.0001
CS2 Carbon disulfide B3LYP/6-31G* 1 2 1.5631 1.5632 -0.0001
CS2+ Carbon disulfide cation B3LYP/6-31G* 1 3 1.5631 1.5632 -0.0001
C5H12S 1-Propanethiol, 2,2-dimethyl- B3LYP/6-31G* 1 6 1.5461 1.5462 -0.0001
C2H6N2O Urea, methyl- B3LYP/6-31G* 1 4 1.0984 1.0985 -0.0001
C6H10 1,4-Hexadiene, (Z)- B3LYP/6-31G* 7 9 1.5055 1.5056 -0.0001
AlFCl2 Aluminum dichloride fluoride B3LYP/6-31+G** 1 3 2.0822 2.0823 -0.0001
AlFCl2 Aluminum dichloride fluoride B3LYP/6-31+G** 1 4 2.0822 2.0823 -0.0001
C6H8 Bicyclo[2.2.0]hex-1(4)-ene B3LYP/6-31G* 5 6 1.6064 1.6065 -0.0001
C6H8 Bicyclo[2.2.0]hex-1(4)-ene B3LYP/6-31G* 3 4 1.6064 1.6065 -0.0001
AlS- aluminum monosulfide anion B3LYP/6-31G* 1 2 2.0209 2.0210 -0.0001
AlS Aluminum sulfide B3LYP/6-31G* 1 2 2.0209 2.0210 -0.0001
AlS+ aluminum monosulfide cation B3LYP/6-31G* 1 2 2.0209 2.0210 -0.0001
C4H12N2 1,2-Butanediamine B3LYP/6-31G* 14 17 1.5372 1.5373 -0.0001
C3H4N2 1H-Pyrazole B3LYP/6-31+G** 1 2 1.0802 1.0803 -0.0001
C5H10 Cyclopropane, 1,1-dimethyl- B3LYP/6-31+G** 5 11 1.0973 1.0974 -0.0001
C5H10 Cyclopropane, 1,1-dimethyl- B3LYP/6-31+G** 5 12 1.0973 1.0974 -0.0001
C5H10 Cyclopropane, 1,1-dimethyl- B3LYP/6-31+G** 4 10 1.0973 1.0974 -0.0001
C5H10 Cyclopropane, 1,1-dimethyl- B3LYP/6-31+G** 4 13 1.0973 1.0974 -0.0001
CH2ClCH2CH2CH3 Butane, 1-chloro- B3LYP/6-31G* 4 7 1.5367 1.5367 -0.0001
H2OCH3OCH3 water dimethylether dimer B3LYP/6-311+G(3df,2pd) 5 11 1.0948 1.0949 -0.0001
CCl2O Phosgene B3LYP/6-31+G** 2 3 1.7622 1.7623 -0.0001
CCl2O Phosgene B3LYP/6-31+G** 2 4 1.7622 1.7623 -0.0001
C5H8 1,3-Pentadiene, (E)- B3LYP/6-31G* 2 3 1.4560 1.4561 -0.0001
NH2CONHC2H5 Urea, ethyl- B3LYP/6-31G* 5 6 1.0994 1.0995 -0.0001
C2H4O Ethylene oxide B3LYP/6-31+G** 2 3 1.4701 1.4702 -0.0001
CH6N4S Carbonothioic dihydrazide B3LYP/6-31G* 1 2 1.6725 1.6725 -0.0001
C5H10O Oxetane, 3,3-dimethyl- B3LYP/6-31G* 11 15 1.0997 1.0998 -0.0001
C5H10O Oxetane, 3,3-dimethyl- B3LYP/6-31G* 10 14 1.0997 1.0998 -0.0001
C4H6O Cyclobutanone B3LYP/6-31G* 4 5 1.5599 1.5600 -0.0001
C4H6O Cyclobutanone B3LYP/6-31G* 3 5 1.5599 1.5600 -0.0001
C5H10O Oxetane, 3,3-dimethyl- B3LYP/6-31G* 5 7 1.0972 1.0973 -0.0001
C5H10O Oxetane, 3,3-dimethyl- B3LYP/6-31G* 5 8 1.0972 1.0973 -0.0001
C6H12O2 Methyl pivalate B3LYP/6-31G* 8 20 1.0934 1.0935 -0.0001
C4H5N Pyrrole B3LYP/6-31+G** 1 4 1.3765 1.3766 -0.0001
C4H5N Pyrrole B3LYP/6-31+G** 1 3 1.3765 1.3766 -0.0001
C4H7NO Ethoxyacetonitrile B3LYP/6-31G* 7 11 1.5180 1.5181 -0.0001
NO3- nitrate anion B3LYP/6-31G* 1 2 1.2278 1.2279 -0.0001
NO3 Nitrogen trioxide B3LYP/6-31G* 1 2 1.2278 1.2279 -0.0001
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 2 1.2278 1.2279 -0.0001
CH2Cl chloromethyl radical B3LYP/6-31G* 1 2 1.7146 1.7147 -0.0001
C6H10 Bicyclo[3.1.0]hexane B3LYP/6-31G* 6 8 2.2559 2.2560 -0.0001
C4H5NO 3-Methylisoxazole B3LYP/6-31G* 6 7 1.4002 1.4003 -0.0001
C5H10S 3-Ethylthio-1-propene B3LYP/6-31G* 5 8 1.5046 1.5047 -0.0001
C5H8 Cyclopentene B3LYP/6-31+G** 1 2 1.5533 1.5534 -0.0001
C5H7N (E)-2-Pentenenitrile B3LYP/6-31G* 2 4 1.4287 1.4288 -0.0001
CH3ONO Methyl nitrite B3LYP/6-31+G** 1 3 1.0890 1.0891 -0.0001
C5H10S 3-Ethylthio-1-propene B3LYP/6-31G* 9 12 1.8376 1.8377 -0.0001
C6H10 Cyclopentene, 1-methyl- B3LYP/6-31G* 13 16 1.5521 1.5522 -0.0001
HCOOHH2O Formic acid water dimer B3LYP/3-21G 3 8 1.0248 1.0249 -0.0001
CHOCH(CH3)CH3 Propanal, 2-methyl- B3LYP/6-31G* 7 10 1.5397 1.5398 -0.0001
CHOCH(CH3)CH3 Propanal, 2-methyl- B3LYP/6-31G* 8 10 1.5397 1.5398 -0.0001
C6H5CHO benzaldehyde B3LYP/6-31G* 7 8 1.2161 1.2162 -0.0001
SCl2 Sulfur dichloride B3LYP/6-31G* 1 2 2.0650 2.0650 -0.0001
SCl2 Sulfur dichloride B3LYP/6-31G* 1 3 2.0650 2.0650 -0.0001
C6H10 1,3-Hexadiene, (Z)- B3LYP/6-31G* 2 12 1.5089 1.5090 -0.0001
C5H8 Bicyclo[2.1.0]pentane B3LYP/6-31G* 3 4 1.5660 1.5661 -0.0001
HOF Hypofluorous acid B3LYP/6-31+G** 1 2 0.9755 0.9756 -0.0001
C3H7NO dimethylformamide B3LYP/6-31G* 3 5 1.4485 1.4486 -0.0001
LiH Lithium Hydride B3LYP/6-31G* 1 2 1.7402 1.7403 -0.0001
LiH- lithium hydride anion B3LYP/6-31G* 1 2 1.7402 1.7403 -0.0001
LiH+ lithium hydride cation B3LYP/6-31G* 1 2 1.7402 1.7403 -0.0001
CH3NO3 Methyl nitrate B3LYP/6-31G* 1 4 1.4164 1.4164 -0.0001
C(CH3)3SH 2-Propanethiol, 2-methyl- B3LYP/6-31G* 1 5 1.5349 1.5350 -0.0001
C5H12 Butane, 2-methyl- B3LYP/6-31G* 4 7 1.5330 1.5331 -0.0001
C3H6S Thiirane, methyl- B3LYP/6-31G* 2 4 1.8503 1.8503 -0.0001
CF3Br Bromotrifluoromethane B3LYP/6-31G* 1 2 1.9553 1.9554 -0.0001
C5H10O 2H-Pyran, tetrahydro- B3LYP/6-31G* 2 3 1.1002 1.1003 -0.0001
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- B3LYP/6-31G* 9 13 1.3879 1.3880 -0.0001
C3H5Cl3 Propane, 1,2,3-trichloro- B3LYP/6-31G* 1 4 1.8386 1.8386 -0.0001
C3H8O2 Propylene glycol B3LYP/6-31G* 8 10 1.5223 1.5224 -0.0001
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- B3LYP/6-31G* 1 8 1.6246 1.6247 -0.0001
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- B3LYP/6-31G* 11 13 1.3879 1.3880 -0.0001
HCONH2CN2H4 formamide aminomethanimine dimer B3LYP/6-31+G** 7 8 1.0257 1.0258 -0.0001
C(CH3)3SH 2-Propanethiol, 2-methyl- B3LYP/6-31G* 1 13 1.5349 1.5350 -0.0001
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 2 1.6167 1.6168 -0.0001
AlH3 aluminum trihydride B3LYP/6-31G* 1 2 1.6167 1.6168 -0.0001
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 2 1.6167 1.6168 -0.0001
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 3 1.6167 1.6168 -0.0001
AlH3 aluminum trihydride B3LYP/6-31G* 1 3 1.6167 1.6168 -0.0001
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 3 1.6167 1.6168 -0.0001
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 4 1.6167 1.6168 -0.0001
AlH3 aluminum trihydride B3LYP/6-31G* 1 4 1.6167 1.6168 -0.0001
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 4 1.6167 1.6168 -0.0001
CHOCH2CH2CH3 Butanal B3LYP/6-31G* 5 8 1.5292 1.5293 -0.0001
H2OCH3OCH3 water dimethylether dimer B3LYP/6-31+G** 3 4 1.4222 1.4223 -0.0001
C7H16 2-methylhexane B3LYP/6-31G* 7 22 1.0952 1.0953 -0.0001
ClNO Nitrosyl chloride B3LYP/6-31+G** 2 3 1.1429 1.1430 -0.0001
C5H12 Propane, 2,2-dimethyl- B3LYP/6-31G* 1 2 1.5403 1.5404 -0.0001
C5H12 Propane, 2,2-dimethyl- B3LYP/6-31G* 1 3 1.5403 1.5404 -0.0001
C5H12 Propane, 2,2-dimethyl- B3LYP/6-31G* 1 4 1.5403 1.5404 -0.0001
C5H12 Propane, 2,2-dimethyl- B3LYP/6-31G* 1 5 1.5403 1.5404 -0.0001
C6H12O2 Methyl pivalate B3LYP/6-31G* 8 19 1.0934 1.0934 -0.0001
C3H7NO Propanamide B3LYP/6-31G* 4 5 1.2219 1.2220 -0.0001
PH- phosphorus monohydride anion B3LYP/6-31G* 1 2 1.4356 1.4357 -0.0001
PH phosphorus monohydride B3LYP/6-31G* 1 2 1.4356 1.4357 -0.0001
PH+ phosphorus monohydride cation B3LYP/6-31G* 1 2 1.4356 1.4357 -0.0001
C3H6S Thietane B3LYP/6-31G* 1 2 1.8619 1.8619 -0.0001
C3H6S Thietane B3LYP/6-31G* 1 3 1.8619 1.8619 -0.0001
NH2CH2CH2COOH β–alanine B3LYP/6-31G* 1 2 1.4781 1.4782 -0.0001
C2H6O3S Sulfurous acid, dimethyl ester B3LYP/6-31G* 1 2 1.4757 1.4758 -0.0001
C6H12 2-Hexene, (E)- B3LYP/6-31G* 4 5 1.5408 1.5409 -0.0001
C6H4F2 orthodifluorobenzene B3LYP/6-31G* 1 2 1.3915 1.3915 -0.0001
C3H7SH 1-Propanethiol B3LYP/6-31G* 11 12 1.3506 1.3507 -0.0001
CH2CHCH3 Propene B3LYP/6-31+G** 1 7 1.0945 1.0946 -0.0001
N2O3 Dinitrogen trioxide B3LYP/6-31G* 2 5 1.2073 1.2074 -0.0001
H2CO Formaldehyde B3LYP/6-31+G** 1 2 1.2095 1.2096 -0.0001
H2CO- formaldehyde anion B3LYP/6-31+G** 1 2 1.2095 1.2096 -0.0001
H2CO+ formaldehyde cation B3LYP/6-31+G** 1 2 1.2095 1.2096 -0.0001
C5H12S Ethyl propyl sulfide B3LYP/6-31G* 12 15 1.5329 1.5330 -0.0001
C4H5N Cyclopropanecarbonitrile B3LYP/6-31G* 6 9 1.5227 1.5228 -0.0001
C4H5N Cyclopropanecarbonitrile B3LYP/6-31G* 6 10 1.5227 1.5228 -0.0001
C5H10 Cyclopropane, 1,1-dimethyl- B3LYP/6-31+G** 2 3 1.5174 1.5175 -0.0001
AlS- aluminum monosulfide anion B3LYP/6-31G* 1 2 2.1154 2.1155 -0.0001
AlS Aluminum sulfide B3LYP/6-31G* 1 2 2.1154 2.1155 -0.0001
AlS+ aluminum monosulfide cation B3LYP/6-31G* 1 2 2.1154 2.1155 -0.0001
C3H7NO Propanamide B3LYP/6-31G* 10 12 1.0949 1.0950 -0.0001
C3H3NO Isoxazole B3LYP/6-31+G** 3 4 1.0789 1.0790 -0.0001
C4H12N2 1,2-Butanediamine B3LYP/6-31G* 17 18 1.1071 1.1072 -0.0001
C5H8 Cyclobutane, methylene- B3LYP/6-31G* 3 5 1.3290 1.3290 -0.0001
NH3NH3 Ammonia Dimer B3LYP/6-311+G(3df,2pd) 3 6 1.0136 1.0137 -0.0001
CH2ClBr Methane, bromochloro- B3LYP/6-31G* 1 2 1.7840 1.7841 -0.0001
C5H6S Thiophene, 3-methyl- B3LYP/6-31G* 6 7 1.7361 1.7362 -0.0001
C5H6 Bicyclo[2.1.0]pent-2-ene B3LYP/6-31G* 3 4 1.5215 1.5216 -0.0001
CH3COCH3 Acetone B3LYP/6-31+G** 1 2 1.2189 1.2190 -0.0001
C6H10 1,5-Hexadiene B3LYP/6-31G* 11 14 1.5085 1.5086 -0.0001
C6H10 1,5-Hexadiene B3LYP/6-31G* 12 13 1.5085 1.5086 -0.0001
C3H6S Thietane B3LYP/6-31+G** 4 10 1.0938 1.0939 -0.0001
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- B3LYP/6-31G* 4 5 1.1076 1.1076 -0.0001
C6H14 Butane, 2,2-dimethyl- B3LYP/6-31G* 2 3 1.5518 1.5519 -0.0001
C4H10O2 1,1-Dimethoxyethane B3LYP/6-31G* 5 6 1.5283 1.5283 -0.0001
CH2CHCH3 Propene B3LYP/6-31+G** 1 8 1.0974 1.0975 -0.0001
CH2CHCH3 Propene B3LYP/6-31+G** 1 9 1.0974 1.0975 -0.0001
B2Cl4 Diboron tetrachloride B3LYP/6-31+G** 1 3 1.7589 1.7589 -0.0001
B2Cl4 Diboron tetrachloride B3LYP/6-31+G** 1 4 1.7589 1.7589 -0.0001
B2Cl4 Diboron tetrachloride B3LYP/6-31+G** 2 5 1.7589 1.7589 -0.0001
B2Cl4 Diboron tetrachloride B3LYP/6-31+G** 2 6 1.7589 1.7589 -0.0001
CH2CHCH2CH2Cl 1-Butene, 4-chloro- B3LYP/6-31G* 9 12 1.8228 1.8228 -0.0001
HOCH2COOH Hydroxyacetic acid B3LYP/6-31G* 1 5 1.4027 1.4028 -0.0001
NH2COOC2H5 Urethane B3LYP/6-31G* 8 12 1.3614 1.3614 -0.0001
C3H4O2 β–Propiolactone B3LYP/6-31+G** 1 7 1.4735 1.4736 -0.0001
C6H12 2-Hexene, (E)- B3LYP/6-31G* 6 18 1.0970 1.0971 -0.0001
CH2Cl chloromethyl radical B3LYP/6-31G* 1 2 1.7141 1.7142 -0.0001
C6H10 1,5-Hexadiene B3LYP/6-31+G** 1 11 1.0998 1.0999 -0.0001
C6H10 1,5-Hexadiene B3LYP/6-31+G** 2 11 1.0998 1.0999 -0.0001
C6H10 1,5-Hexadiene B3LYP/6-31+G** 3 12 1.0998 1.0999 -0.0001
C6H10 1,5-Hexadiene B3LYP/6-31+G** 4 12 1.0998 1.0999 -0.0001
C5H8 1,4-Pentadiene B3LYP/6-31+G** 2 4 1.3361 1.3362 -0.0001
C5H8 1,4-Pentadiene B3LYP/6-31+G** 3 5 1.3361 1.3362 -0.0001
C4H9N Cyclobutylamine B3LYP/6-31G* 7 12 1.5522 1.5523 -0.0001
C4H9N Cyclobutylamine B3LYP/6-31G* 4 12 1.5522 1.5523 -0.0001
CH3CH(NH2)COOH Alanine B3LYP/6-31G* 4 5 1.3418 1.3419 -0.0001
C6H4 (E)-Hexa-1,5-diyne-3-ene B3LYP/6-31G* 1 2 1.3542 1.3543 -0.0001
C4H9N Cyclobutylamine B3LYP/6-31+G** 4 12 1.5539 1.5540 -0.0001
C4H9N Cyclobutylamine B3LYP/6-31+G** 7 12 1.5539 1.5540 -0.0001
C4H6S Thiophene, 2,5-dihydro- B3LYP/6-31+G** 4 5 1.3345 1.3345 -0.0001
Se2 Selenium diatomic B3LYP/6-31G* 1 2 2.1134 2.1135 -0.0001
Se2- selenium dimer anion B3LYP/6-31G* 1 2 2.1134 2.1135 -0.0001
Se2+ selenium dimer cation B3LYP/6-31G* 1 2 2.1134 2.1135 -0.0001
C4H10O Ethanol, 1,1-dimethyl- B3LYP/6-31G* 14 15 0.9708 0.9709 -0.0001
C4H5N Pyrrole B3LYP/6-31+G** 4 6 1.3806 1.3807 -0.0001
C4H5N Pyrrole B3LYP/6-31+G** 3 5 1.3806 1.3807 -0.0001
C5H12S Propane, 2-methyl-2-(methylthio)- B3LYP/6-31G* 3 17 1.0953 1.0954 -0.0001
C5H12S Propane, 2-methyl-2-(methylthio)- B3LYP/6-31G* 3 18 1.0953 1.0954 -0.0001
C5H12S 2-Butanethiol, 3-methyl- B3LYP/6-31G* 9 11 1.8675 1.8676 -0.0001
CH3CHOHCH3 Isopropyl alcohol B3LYP/6-31G* 1 3 1.5239 1.5240 -0.0001
C5H12O 1-Butanol, 2-methyl- B3LYP/6-31G* 10 16 1.5420 1.5421 -0.0001
C2H6N2O2 Dimethylnitroamine B3LYP/6-31G* 2 11 1.2317 1.2318 -0.0001
C4H6(CH3)2 dimethylcyclobutane B3LYP/6-31G* 2 3 1.5516 1.5517 -0.0001
C4H6(CH3)2 dimethylcyclobutane B3LYP/6-31G* 2 4 1.5516 1.5517 -0.0001
C5H6S Thiophene, 3-methyl- B3LYP/6-31+G** 3 4 1.3721 1.3722 -0.0001
CH3CH(SH)CH2CH3 2-Butanethiol B3LYP/6-31G* 6 8 1.5377 1.5378 -0.0001
C4H6OS Dihydro-2-(3H)-thiophenone B3LYP/6-31G* 1 10 1.5307 1.5308 -0.0001
C6H10 Bicyclo[3.1.0]hexane B3LYP/6-31G* 2 12 3.0359 3.0359 -0.0001
C2H4N2S2 Ethanedithioamide B3LYP/6-31G* 1 2 1.6721 1.6721 -0.0001
CH3CHClCH2CH3 Butane, 2-chloro- B3LYP/6-31G* 8 11 1.5299 1.5300 -0.0001
SiN Silicon nitride B3LYP/6-31G* 1 2 1.5925 1.5926 -0.0001
SiN- silicon mononitride anion B3LYP/6-31G* 1 2 1.5925 1.5926 -0.0001
SiN+ silicon mononitride cation B3LYP/6-31G* 1 2 1.5925 1.5926 -0.0001
C6H12 Pentane, 3-methylene- B3LYP/6-31G* 15 16 1.3376 1.3377 -0.0001
C6H10 Bicyclo[3.1.0]hexane B3LYP/6-31G* 12 15 4.3273 4.3274 -0.0001
CHClCHCH2CH3 (Z)-1-Chloro-1-butene B3LYP/6-31G* 8 10 1.0827 1.0828 -0.0001
HNO2 Nitrous acid B3LYP/6-31+G** 1 2 0.9733 0.9734 -0.0001
HNO2+ nitrous acid cation B3LYP/6-31+G** 1 2 0.9733 0.9734 -0.0001
CH3OHH2O methanol water dimer B3LYP/3-21G 1 3 1.7103 1.7104 -0.0001
C6H12 1-Hexene B3LYP/6-31G* 1 3 1.0867 1.0868 -0.0001
C2H6N2O2 Dimethylnitroamine B3LYP/6-31G* 1 11 1.2317 1.2318 -0.0001
CH3COCH2CH3 2-Butanone B3LYP/6-31G* 4 12 2.1799 2.1800 -0.0001
C3H8O3 1,2,3-Propanetriol B3LYP/6-31G* 5 8 1.5317 1.5317 -0.0001
C2H4N2S2 Ethanedithioamide B3LYP/6-31G* 3 4 1.6721 1.6721 -0.0001
C2H6N2O Urea, methyl- B3LYP/6-31G* 7 11 1.2239 1.2240 -0.0001
C6H12 2-Hexene, (Z)- B3LYP/6-31G* 3 4 1.5054 1.5055 -0.0001
C7H16 3-methylhexane B3LYP/6-31G* 1 5 1.5429 1.5430 -0.0001
C5H10O 2H-Pyran, tetrahydro- B3LYP/6-31G* 2 4 1.0968 1.0969 -0.0001
C4H9NO Butanamide B3LYP/6-31G* 8 9 1.0984 1.0985 -0.0001
C4H8O Furan, tetrahydro- B3LYP/6-31G* 1 2 1.4314 1.4315 -0.0001
C4H8O Furan, tetrahydro- B3LYP/6-31G* 1 3 1.4314 1.4315 -0.0001
C4H9NO Butanamide B3LYP/6-31G* 11 13 1.0087 1.0087 -0.0001
CH3SOCH3 Dimethyl sulfoxide B3LYP/6-31+G** 1 3 1.8364 1.8364 -0.0001
CH3SOCH3 Dimethyl sulfoxide B3LYP/6-31+G** 1 4 1.8364 1.8364 -0.0001
C6H10 1,3-Hexadiene, (E)- B3LYP/6-31G* 12 16 1.5304 1.5305 -0.0001
C5H12O Butane, 1-methoxy- B3LYP/6-31G* 1 2 1.5321 1.5321 -0.0001
C7H16 2-methylhexane B3LYP/6-31G* 4 15 1.0986 1.0987 -0.0001
HSO3F Fluorosulfonic acid B3LYP/6-31G* 3 5 1.4445 1.4446 -0.0001
C6H10 Cyclopentene, 1-methyl- B3LYP/6-31G* 10 13 1.5495 1.5495 -0.0001
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- B3LYP/6-31G* 2 3 1.3240 1.3241 -0.0001
CHOCH2CH2CH3 Butanal B3LYP/6-31G* 1 5 1.5313 1.5314 -0.0001
C4H10S2 1,4-Butanedithiol B3LYP/6-31G* 5 6 1.5365 1.5365 -0.0001
H2OHCOOH Water formic acid dimer 2 B3LYP/6-311+G(3df,2pd) 1 4 1.5377 1.5377 -0.0001
CH3CH2O Ethoxy radical B3LYP/6-31G* 3 7 2.0022 2.0023 -0.0001
CH3CH2O Ethoxy radical B3LYP/6-31G* 3 8 2.0022 2.0023 -0.0001
C6H4 Benzyne B3LYP/6-31G* 1 3 1.3847 1.3848 -0.0001
C6H4 Benzyne B3LYP/6-31G* 2 4 1.3847 1.3848 -0.0001
O3- Ozone anion B3LYP/6-31+G** 1 2 1.2634 1.2634 -0.0001
O3 Ozone B3LYP/6-31+G** 1 2 1.2634 1.2634 -0.0001
O3+ Ozone cation B3LYP/6-31+G** 1 2 1.2634 1.2634 -0.0001
O3- Ozone anion B3LYP/6-31+G** 1 3 1.2634 1.2634 -0.0001
O3 Ozone B3LYP/6-31+G** 1 3 1.2634 1.2634 -0.0001
O3+ Ozone cation B3LYP/6-31+G** 1 3 1.2634 1.2634 -0.0001
CH3NO3 Methyl nitrate B3LYP/6-31+G** 5 7 1.0917 1.0918 -0.0001
CH3NO3 Methyl nitrate B3LYP/6-31+G** 5 8 1.0917 1.0918 -0.0001
SeO- selenium monoxide anion B3LYP/6-31G* 1 2 1.6645 1.6646 -0.0001
SeO Selenium monoxide B3LYP/6-31G* 1 2 1.6645 1.6646 -0.0001
SeO+ selenium monoxide cation B3LYP/6-31G* 1 2 1.6645 1.6646 -0.0001
C2H3OC2H5 Ethene, ethoxy- B3LYP/6-31G* 4 6 1.3621 1.3621 -0.0001
C5H10S Thiophene, tetrahydro-3-methyl- B3LYP/6-31G* 11 14 1.5350 1.5351 -0.0001
C5H12S Propane, 2-(ethylthio)- B3LYP/6-31G* 1 2 1.5296 1.5297 -0.0001
C5H10 2-Pentene, (Z)- B3LYP/6-31G* 1 5 1.5387 1.5388 -0.0001
CH3COF Acetyl fluoride B3LYP/6-31+G** 1 2 1.4973 1.4973 -0.0001
C6H12O2 Methyl pivalate B3LYP/6-31G* 1 11 1.0959 1.0960 -0.0001
CHClCCl2 Trichloroethylene B3LYP/6-31G* 1 3 1.0826 1.0827 -0.0001
C6H12 Cyclohexane B3LYP/6-31G* 2 5 3.0567 3.0568 -0.0001
C3H7N Cyclopropylamine B3LYP/6-31+G** 4 5 1.5136 1.5136 -0.0001
C(CH3)3NH2 2-Propanamine, 2-methyl- B3LYP/6-31G* 8 12 1.5367 1.5367 -0.0001
C5H9N Butanenitrile, 2-methyl- B3LYP/6-31G* 3 6 1.0936 1.0936 -0.0001
Si(CH3)4 tetramethylsilane B3LYP/6-31G* 4 13 1.0969 1.0969 -0.0001
Si(CH3)4 tetramethylsilane B3LYP/6-31G* 2 7 1.0969 1.0969 -0.0001
Si(CH3)4 tetramethylsilane B3LYP/6-31G* 5 15 1.0969 1.0969 -0.0001
Si(CH3)4 tetramethylsilane B3LYP/6-31G* 3 9 1.0969 1.0969 -0.0001
Si(CH3)4 tetramethylsilane B3LYP/6-31G* 3 10 1.0969 1.0969 -0.0001
Si(CH3)4 tetramethylsilane B3LYP/6-31G* 3 11 1.0969 1.0969 -0.0001
Si(CH3)4 tetramethylsilane B3LYP/6-31G* 4 12 1.0969 1.0969 -0.0001
Si(CH3)4 tetramethylsilane B3LYP/6-31G* 5 16 1.0969 1.0969 -0.0001
Si(CH3)4 tetramethylsilane B3LYP/6-31G* 5 17 1.0969 1.0969 -0.0001
Si(CH3)4 tetramethylsilane B3LYP/6-31G* 2 8 1.0969 1.0969 -0.0001
Si(CH3)4 tetramethylsilane B3LYP/6-31G* 4 14 1.0969 1.0969 -0.0001
Si(CH3)4 tetramethylsilane B3LYP/6-31G* 2 6 1.0969 1.0969 -0.0001
BeS- Beryllium monosulfide anion B3LYP/6-31G* 1 2 1.8266 1.8267 -0.0001
BeS beryllium sulfide B3LYP/6-31G* 1 2 1.8266 1.8267 -0.0001
BeS+ Beryllium monosulfide cation B3LYP/6-31G* 1 2 1.8266 1.8267 -0.0001
C2H3 vinyl B3LYP/6-31+G** 1 3 1.0824 1.0825 -0.0001
C2H3+ vinyl cation B3LYP/6-31+G** 1 3 1.0824 1.0825 -0.0001
C6H10 Cyclopentene, 3-methyl- B3LYP/6-31G* 7 10 1.5506 1.5506 -0.0001
C5H12S Ethyl propyl sulfide B3LYP/6-31G* 1 5 1.5283 1.5284 -0.0001
C5H12S Propane, 2-methyl-2-(methylthio)- B3LYP/6-31G* 3 6 1.0970 1.0971 -0.0001
C(CH3)3NH2 2-Propanamine, 2-methyl- B3LYP/6-31G* 12 13 1.5367 1.5368 -0.0001
C4H8O Cyclobutanol B3LYP/6-31+G** 2 4 1.5549 1.5550 -0.0001
C4H8O Cyclobutanol B3LYP/6-31+G** 3 4 1.5549 1.5550 -0.0001
C6H12O2 Methyl pivalate B3LYP/6-31G* 2 4 1.5451 1.5452 -0.0001
C5H12O 1-Pentanol B3LYP/6-31G* 6 9 1.5331 1.5332 -0.0001
C4H6O Cyclobutanone B3LYP/6-31G* 2 4 1.5395 1.5396 -0.0001
C4H6O Cyclobutanone B3LYP/6-31G* 2 3 1.5395 1.5396 -0.0001
AlN Aluminum nitride B3LYP/6-31G* 1 2 1.7676 1.7677 -0.0001
AlN+ aluminum mononitride cation B3LYP/6-31G* 1 2 1.7676 1.7677 -0.0001
AlN- aluminum mononitride anion B3LYP/6-31G* 1 2 1.7676 1.7677 -0.0001
Li2O dilithium oxide B3LYP/6-31G* 1 2 1.7823 1.7824 -0.0001
Li2O+ dilithium oxide cation B3LYP/6-31G* 1 2 1.7823 1.7824 -0.0001
CH2CHCH2CH2Cl 1-Butene, 4-chloro- B3LYP/6-31G* 2 6 1.5049 1.5049 -0.0001
C3H8O2 Hydroperoxide, 1-methylethyl B3LYP/6-31G* 8 12 1.5267 1.5267 -0.0001
CH2CHO Vinyloxy radical B3LYP/6-31G* 1 2 1.1079 1.1079 -0.0001
C5H12O Propane, 1-ethoxy- B3LYP/6-31G* 8 9 1.4154 1.4155 -0.0001
C5H10S 3-Ethylthio-1-propene B3LYP/6-31G* 12 16 1.5283 1.5283 -0.0001
C2H3OC2H5 Ethene, ethoxy- B3LYP/6-31G* 10 11 1.0945 1.0946 -0.0001
CH2CO+ Ketene cation B3LYP/6-31+G** 1 2 1.3163 1.3164 -0.0001
CH2CO Ketene B3LYP/6-31+G** 1 2 1.3163 1.3164 -0.0001
CH3COCl Acetyl Chloride B3LYP/6-31+G** 1 2 1.5026 1.5026 -0.0001
C5H8 Cyclobutane, methylene- B3LYP/6-31G* 4 12 1.0937 1.0937 -0.0001
C4H6O Furan, 2,3-dihydro- B3LYP/6-31G* 7 8 1.0972 1.0972 -0.0001
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 6 11 1.1011 1.1011 -0.0001
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 7 13 1.1011 1.1011 -0.0001
BS- boron monosulfide anion B3LYP/6-31G* 1 2 1.7200 1.7201 -0.0001
BS+ boron monosulfide cation B3LYP/6-31G* 1 2 1.7200 1.7201 -0.0001
BS boron sulfide B3LYP/6-31G* 1 2 1.7200 1.7201 -0.0001
C3H7SH 1-Propanethiol B3LYP/6-31G* 8 10 1.0947 1.0948 -0.0001
C3H7SH 1-Propanethiol B3LYP/6-31G* 9 10 1.0947 1.0948 -0.0001
C5H11N Cyclopentanamine B3LYP/6-31G* 2 8 1.5363 1.5364 -0.0001
C5H11N Cyclopentanamine B3LYP/6-31G* 2 9 1.5363 1.5364 -0.0001
C2H3OC2H5 Ethene, ethoxy- B3LYP/6-31G* 7 8 1.1001 1.1001 -0.0001
C2H5SC2H5 Diethyl sulfide B3LYP/6-31+G** 1 2 1.8379 1.8380 -0.0001
C2H5SC2H5 Diethyl sulfide B3LYP/6-31+G** 1 3 1.8379 1.8380 -0.0001
CH2C(CH3)OCH3 1-Propene, 2-methoxy- B3LYP/6-31G* 1 5 1.4203 1.4203 -0.0001
HSO3F Fluorosulfonic acid B3LYP/6-31G* 3 6 1.4361 1.4362 -0.0001
PN Phosphorus mononitride B3LYP/6-31G* 1 2 1.5724 1.5724 -0.0001
PN+ phosphorus nitride cation B3LYP/6-31G* 1 2 1.5724 1.5724 -0.0001
PN- phosphorus nitride anion B3LYP/6-31G* 1 2 1.5724 1.5724 -0.0001
CH5N3S Hydrazinecarbothioamide B3LYP/6-31G* 9 10 1.0182 1.0183 -0.0001
C5H12S 1-Butanethiol, 2-methyl- B3LYP/6-31G* 10 16 1.5451 1.5451 -0.0001
C4H9NO Butanamide B3LYP/6-31G* 8 10 1.1004 1.1005 -0.0001
C4H10O 2-Butanol, (.+/-.)- B3LYP/6-31G* 3 6 1.5299 1.5300 -0.0001
CH2OOH CH2OOH B3LYP/6-31G* 1 2 1.3615 1.3616 -0.0001
CHOCH2CH2CH3 Butanal B3LYP/6-31G* 8 11 1.5116 1.5117 -0.0001
C4H5N Cyclopropanecarbonitrile B3LYP/6-31+G** 6 8 1.4412 1.4412 -0.0001
Cl3PO Phosphoryl chloride B3LYP/6-31G* 1 3 2.0383 2.0383 -0.0001
C2H5N Aziridine B3LYP/6-31+G** 1 3 1.4736 1.4737 -0.0001
C2H5N Aziridine B3LYP/6-31+G** 1 4 1.4736 1.4737 -0.0001
CH2ClCH2CH2CH3 Butane, 1-chloro- B3LYP/6-31G* 7 10 1.5322 1.5323 -0.0001
C4H10O Propane, 2-methoxy- B3LYP/6-31G* 1 5 1.4138 1.4139 -0.0001
C6H14 Butane, 2,3-dimethyl- B3LYP/6-31G* 1 5 1.5386 1.5387 -0.0001
C6H14 Butane, 2,3-dimethyl- B3LYP/6-31G* 1 6 1.5386 1.5387 -0.0001
C6H14 Butane, 2,3-dimethyl- B3LYP/6-31G* 2 7 1.5386 1.5387 -0.0001
C6H14 Butane, 2,3-dimethyl- B3LYP/6-31G* 2 8 1.5386 1.5387 -0.0001
Cl3PO Phosphoryl chloride B3LYP/6-31G* 1 4 2.0383 2.0383 -0.0001
Cl3PO Phosphoryl chloride B3LYP/6-31G* 1 5 2.0383 2.0383 -0.0001
C5H10S Cyclopentanethiol B3LYP/6-31G* 5 6 1.0953 1.0953 -0.0001
CHClCHCH2CH3 (E)-1-Chloro-1-butene B3LYP/6-31G* 8 12 1.5381 1.5381 -0.0001
CH2ClCHCl2 1,1,2-trichloroethane B3LYP/6-31G* 1 2 1.5235 1.5235 -0.0001
C6H14 Butane, 2,2-dimethyl- B3LYP/6-31G* 3 5 1.5410 1.5411 -0.0001
C6H14 Butane, 2,2-dimethyl- B3LYP/6-31G* 3 6 1.5410 1.5411 -0.0001
C6H12 2-Pentene, 3-methyl-, (E)- B3LYP/6-31G* 9 11 1.0956 1.0957 -0.0001
CH3CH2CH2CH3 Butane B3LYP/6-31+G** 4 10 1.0955 1.0955 -0.0001
CH3CH2CH2CH3 Butane B3LYP/6-31+G** 3 9 1.0955 1.0955 -0.0001
C5H10O Cyclopentanol B3LYP/6-31G* 12 14 1.5373 1.5373 -0.0001
C5H12 Butane, 2-methyl- B3LYP/6-31G* 3 4 1.0956 1.0957 -0.0001
C8H18 Octane B3LYP/6-31G* 5 7 1.5316 1.5317 -0.0001
C8H18 Octane B3LYP/6-31G* 6 8 1.5316 1.5317 -0.0001
C5H12O 1-Butanol, 2-methyl- B3LYP/6-31G* 12 16 1.5342 1.5343 -0.0001
C6H8 Bicyclo[3.1.0]hex-2-ene B3LYP/6-31G* 3 6 1.4939 1.4939 -0.0001
C4H10O Ethanol, 1,1-dimethyl- B3LYP/6-31G* 8 9 1.0952 1.0953 -0.0001
CH3CHClCH2CH3 Butane, 2-chloro- B3LYP/6-31G* 11 13 1.0940 1.0941 -0.0001
C5H8 1,2-Pentadiene B3LYP/6-31G* 1 3 2.5663 2.5664 -0.0001
C6H14 Pentane, 3-methyl- B3LYP/6-31G* 4 11 1.1003 1.1004 -0.0001
C6H14 Pentane, 3-methyl- B3LYP/6-31G* 5 12 1.1003 1.1004 -0.0001
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- B3LYP/6-31G* 2 4 1.3245 1.3245 -0.0001
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- B3LYP/6-31G* 2 5 1.3245 1.3245 -0.0001
C2H6O2S Dimethyl sulfone B3LYP/6-31G* 1 4 1.8103 1.8104 -0.0001
C2H6O2S Dimethyl sulfone B3LYP/6-31G* 1 5 1.8103 1.8104 -0.0001
C4H8O2 1,4-Dioxane B3LYP/6-31+G** 1 7 1.1019 1.1020 -0.0001
C4H8O2 1,4-Dioxane B3LYP/6-31+G** 2 8 1.1019 1.1020 -0.0001
C4H8O2 1,4-Dioxane B3LYP/6-31+G** 3 10 1.1019 1.1020 -0.0001
C4H8O2 1,4-Dioxane B3LYP/6-31+G** 4 9 1.1019 1.1020 -0.0001
CH2CHCHO Acrolein B3LYP/6-31G* 1 4 1.2151 1.2152 -0.0001
C5H8 Spiropentane B3LYP/6-31+G** 2 3 1.5335 1.5335 -0.0001
C5H8 Spiropentane B3LYP/6-31+G** 4 5 1.5335 1.5335 -0.0001
C4H4N2 Pyridazine B3LYP/6-31+G** 2 6 1.0856 1.0856 -0.0001
C4H4N2 Pyridazine B3LYP/6-31+G** 1 5 1.0856 1.0856 -0.0001
C4H10OS Diethyl sulfoxide B3LYP/6-31G* 1 4 1.0944 1.0945 -0.0001
C5H8O Methyl cyclopropyl ketone B3LYP/6-31G* 5 10 1.4947 1.4948 -0.0001
H3PO4 Phosphoric Acid B3LYP/6-31G* 1 3 1.6110 1.6111 -0.0001
H2OCH3OCH3 water dimethylether dimer B3LYP/aug-cc-pVTZ 1 2 0.9716 0.9716 -0.0001
C6H12 1-Butene, 2,3-dimethyl- B3LYP/6-31G* 15 18 1.0959 1.0959 -0.0001
C5H9N 1,2,3,6-Tetrahydropyridine B3LYP/6-31G* 7 10 1.5399 1.5399 -0.0001
H3PO4 Phosphoric Acid B3LYP/6-31G* 1 4 1.6110 1.6111 -0.0001
H3PO4 Phosphoric Acid B3LYP/6-31G* 1 5 1.6110 1.6111 -0.0001
C6H10 1,4-Hexadiene, (Z)- B3LYP/6-31G* 1 5 1.5031 1.5032 -0.0001
N2O3 Dinitrogen trioxide B3LYP/6-31+G** 2 4 1.2086 1.2086 -0.0001
AlH2+ aluminum dihydride cation B3LYP/6-31G* 1 3 1.5570 1.5570 -0.0001
AlH2+ aluminum dihydride cation B3LYP/6-31G* 1 2 1.5570 1.5570 -0.0001
AlH2 aluminum dihydride B3LYP/6-31G* 1 2 1.5570 1.5570 -0.0001
AlH2 aluminum dihydride B3LYP/6-31G* 1 3 1.5570 1.5570 -0.0001
AlH2- aluminum dihydride anion B3LYP/6-31G* 1 3 1.5570 1.5570 -0.0001
AlH2- aluminum dihydride anion B3LYP/6-31G* 1 2 1.5570 1.5570 -0.0001
C5H8 Cyclobutane, methylene- B3LYP/6-31G* 5 10 1.0877 1.0878 -0.0001
C5H8 Cyclobutane, methylene- B3LYP/6-31G* 5 11 1.0877 1.0878 -0.0001
CH3CH2CH2CN Butanenitrile B3LYP/6-31+G** 4 7 1.5312 1.5313 -0.0001
C4H12N2 2-Methyl-1,2-propanediamine B3LYP/6-31G* 12 14 1.0983 1.0983 -0.0001
C4H12N2 2-Methyl-1,2-propanediamine B3LYP/6-31G* 11 13 1.0983 1.0983 -0.0001
C6H8 Bicyclo[3.1.0]hex-2-ene B3LYP/6-31G* 3 4 1.5186 1.5186 -0.0001
H2OCH3OCH3 water dimethylether dimer B3LYP/6-31+G** 3 5 1.4223 1.4223 -0.0001
C4H8O2 Ethene, 1,1-dimethoxy- B3LYP/6-31G* 2 5 1.3532 1.3532 -0.0001
C4H8O2 Ethene, 1,1-dimethoxy- B3LYP/6-31G* 2 6 1.3532 1.3532 -0.0001
CH5N3S Hydrazinecarbothioamide B3LYP/6-31G* 6 7 1.0069 1.0069 -0.0001
HPO HPO B3LYP/6-31+G** 1 2 1.5033 1.5034 -0.0001
HPO+ HPO cation B3LYP/6-31+G** 1 2 1.5033 1.5034 -0.0001
C4H12N2 2-Methyl-1,2-propanediamine B3LYP/6-31G* 11 16 1.0959 1.0960 -0.0001
C4H12N2 2-Methyl-1,2-propanediamine B3LYP/6-31G* 12 15 1.0959 1.0960 -0.0001
C5H8O Furan, 2,3-dihydro-5-methyl- B3LYP/6-31G* 5 6 1.0971 1.0972 -0.0001
CH2CClCH2CH3 1-Butene, 2-chloro- B3LYP/6-31G* 5 6 1.0985 1.0985 -0.0001
CH2CClCH2CH3 1-Butene, 2-chloro- B3LYP/6-31G* 5 7 1.0985 1.0985 -0.0001
C3H4O2 β–Propiolactone B3LYP/6-31+G** 4 7 1.5377 1.5377 -0.0001
C4H5NO Isoxazole, 5-methyl- B3LYP/6-31G* 6 7 1.4013 1.4013 -0.0001
C2H6O3S Sulfurous acid, dimethyl ester B3LYP/6-31G* 3 5 1.4353 1.4353 -0.0001
C4H10O Ethoxy ethane B3LYP/6-31G* 2 4 1.5202 1.5202 -0.0001
C4H10O Ethoxy ethane B3LYP/6-31G* 3 5 1.5202 1.5202 -0.0001
CH2ClCHCl2 1,1,2-trichloroethane B3LYP/6-31G* 1 5 1.0909 1.0909 -0.0001
ClO3- chlorate anion B3LYP/6-31G* 1 2 1.5345 1.5346 -0.0001
NS+ nitrogen sulfide cation B3LYP/6-31G* 1 2 1.6398 1.6399 -0.0001
NS Mononitrogen monosulfide B3LYP/6-31G* 1 2 1.6398 1.6399 -0.0001
NS- nitrogen sulfide anion B3LYP/6-31G* 1 2 1.6398 1.6399 -0.0001
C5H12O 2-Pentanol B3LYP/6-31G* 9 15 1.5337 1.5338 -0.0001
C6H12 Cyclopentane, methyl- B3LYP/6-31G* 2 18 1.5286 1.5287 -0.0001
C6H14 Pentane, 2-methyl- B3LYP/6-31G* 16 18 1.0980 1.0981 -0.0001
ClO3- chlorate anion B3LYP/6-31G* 1 3 1.5345 1.5346 -0.0001
ClO3- chlorate anion B3LYP/6-31G* 1 4 1.5345 1.5346 -0.0001
C6H13N cyclohexanamine B3LYP/6-31G* 7 20 1.0213 1.0213 -0.0001
Li2- lithium dimer anion B3LYP/6-31G* 1 2 3.1301 3.1301 -0.0001
Li2 Lithium diatomic B3LYP/6-31G* 1 2 3.1301 3.1301 -0.0001
Li2+ lithium diatomic cation B3LYP/6-31G* 1 2 3.1301 3.1301 -0.0001
C4H10O Ethanol, 1,1-dimethyl- B3LYP/6-31G* 1 13 1.5363 1.5363 -0.0001
CH2NN diazirine B3LYP/6-31G* 1 4 1.0848 1.0848 -0.0001
CH2NN diazirine B3LYP/6-31G* 1 5 1.0848 1.0848 -0.0001
H2OH2O water dimer B3LYP/6-311+G(3df,2pd) 3 5 0.9617 0.9618 -0.0001
H2OH2O water dimer B3LYP/6-311+G(3df,2pd) 3 6 0.9617 0.9618 -0.0001
C4H10O Ethanol, 1,1-dimethyl- B3LYP/6-31G* 1 5 1.5363 1.5363 -0.0001
CH2C(CH3)OCH3 1-Propene, 2-methoxy- B3LYP/6-31G* 5 10 1.3777 1.3777 -0.0001
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 4 1.5662 1.5663 -0.0001
AlH3 aluminum trihydride B3LYP/6-31G* 1 4 1.5662 1.5663 -0.0001
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 4 1.5662 1.5663 -0.0001
AlH3- aluminum trihydride anion B3LYP/6-31G* 1 3 1.5662 1.5663 -0.0001
AlH3 aluminum trihydride B3LYP/6-31G* 1 3 1.5662 1.5663 -0.0001
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 3 1.5662 1.5663 -0.0001
C6H12 Cyclohexane B3LYP/6-31G* 3 4 1.5371 1.5372 -0.0001
C6H12 Cyclohexane B3LYP/6-31G* 2 4 1.5371 1.5372 -0.0001
C6H12 Cyclohexane B3LYP/6-31G* 1 6 1.5371 1.5372 -0.0001
C6H12 Cyclohexane B3LYP/6-31G* 1 5 1.5371 1.5372 -0.0001
C5H10S Thiophene, tetrahydro-3-methyl- B3LYP/6-31G* 2 9 1.5349 1.5350 -0.0001
C4H10O 1-Propanol, 2-methyl- B3LYP/6-31G* 1 4 1.5348 1.5349 -0.0001
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- B3LYP/6-31G* 11 13 1.0957 1.0957 -0.0001
SSO Disulfur monoxide B3LYP/6-31+G** 2 3 1.9227 1.9227 -0.0001
C5H11N Piperidine B3LYP/6-31+G** 6 14 1.1091 1.1092 -0.0001
C5H11N Piperidine B3LYP/6-31+G** 7 15 1.1091 1.1092 -0.0001
C4H8O2 Ethene, 1,1-dimethoxy- B3LYP/6-31G* 5 7 1.4185 1.4186 -0.0001
C4H8O2 Ethene, 1,1-dimethoxy- B3LYP/6-31G* 6 8 1.4185 1.4186 -0.0001
BeF- Beryllium monofluoride anion B3LYP/6-31G* 1 2 1.3278 1.3279 -0.0001
BeF Beryllium monofluoride B3LYP/6-31G* 1 2 1.3278 1.3279 -0.0001
BeF+ Beryllium monofluoride cation B3LYP/6-31G* 1 2 1.3278 1.3279 -0.0001
NS- nitrogen sulfide anion B3LYP/6-31G* 1 2 1.4402 1.4403 -0.0001
NS Mononitrogen monosulfide B3LYP/6-31G* 1 2 1.4402 1.4403 -0.0001
NS+ nitrogen sulfide cation B3LYP/6-31G* 1 2 1.4402 1.4403 -0.0001
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- B3LYP/6-31G* 11 12 1.0933 1.0933 -0.0001
S8 Octasulfur B3LYP/6-31G* 4 6 2.0999 2.1000 -0.0001
S8 Octasulfur B3LYP/6-31G* 1 8 2.0999 2.1000 -0.0001
S8 Octasulfur B3LYP/6-31G* 2 7 2.0999 2.1000 -0.0001
S8 Octasulfur B3LYP/6-31G* 2 8 2.0999 2.1000 -0.0001
S8 Octasulfur B3LYP/6-31G* 3 6 2.0999 2.1000 -0.0001
S8 Octasulfur B3LYP/6-31G* 3 7 2.0999 2.1000 -0.0001
S8 Octasulfur B3LYP/6-31G* 4 5 2.0999 2.1000 -0.0001
S8 Octasulfur B3LYP/6-31G* 1 5 2.0999 2.1000 -0.0001
CH2C(CH3)CH3 1-Propene, 2-methyl- B3LYP/6-31+G** 1 5 1.5093 1.5093 -0.0001
CH2C(CH3)CH3 1-Propene, 2-methyl- B3LYP/6-31+G** 1 6 1.5093 1.5093 -0.0001
SiH3- silyl anion B3LYP/6-31G* 1 3 1.5520 1.5521 -0.0001
SiH3- silyl anion B3LYP/6-31G* 1 4 1.5520 1.5521 -0.0001
SiH3 silyl B3LYP/6-31G* 1 3 1.5520 1.5521 -0.0001
SiH3 silyl B3LYP/6-31G* 1 4 1.5520 1.5521 -0.0001
SiH3+ silyl cation B3LYP/6-31G* 1 3 1.5520 1.5521 -0.0001
SiH3+ silyl cation B3LYP/6-31G* 1 4 1.5520 1.5521 -0.0001
C7H16 3-methylhexane B3LYP/6-31G* 4 12 1.1003 1.1004 -0.0001
C3H3NO Oxazole B3LYP/6-31G* 2 3 1.3922 1.3922 -0.0001
C4H8O2 1,3-Dioxane B3LYP/6-31G* 4 6 1.5314 1.5315 -0.0001
C4H8O2 1,3-Dioxane B3LYP/6-31G* 5 6 1.5314 1.5315 -0.0001
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- B3LYP/6-31G* 3 6 1.0933 1.0933 -0.0001
C6H10 Cyclopentene, 3-methyl- B3LYP/6-31G* 4 7 1.5126 1.5127 -0.0001
NH2CONHC2H5 Urea, ethyl- B3LYP/6-31G* 13 14 1.2241 1.2242 -0.0001
CH3CHClCH3 Propane, 2-chloro- B3LYP/6-31+G** 8 10 1.0929 1.0929 -0.0001
CH3CHClCH3 Propane, 2-chloro- B3LYP/6-31+G** 2 4 1.0929 1.0929 -0.0001
SiH3+ silyl cation B3LYP/6-31G* 1 2 1.5520 1.5521 -0.0001
SiH3 silyl B3LYP/6-31G* 1 2 1.5520 1.5521 -0.0001
SiH3- silyl anion B3LYP/6-31G* 1 2 1.5520 1.5521 -0.0001
CH2N4 1H-Tetrazole B3LYP/6-31+G** 3 4 1.0104 1.0104 -0.0001
C5H10 1-Butene, 2-methyl- B3LYP/6-31G* 1 2 1.0978 1.0979 -0.0001
CH3CH2O Ethoxy radical B3LYP/6-31G* 1 3 2.4534 2.4535 -0.0001
H2OCH3OCH3 water dimethylether dimer B3LYP/aug-cc-pVTZ 3 4 1.4178 1.4179 -0.0001
C5H8 1,4-Pentadiene B3LYP/6-31+G** 2 8 1.0904 1.0904 -0.0001
C5H8 1,4-Pentadiene B3LYP/6-31+G** 3 9 1.0904 1.0904 -0.0001
C(NH2)H2CH2CH2CH3 1-Butanamine B3LYP/6-31G* 3 4 1.5342 1.5342 -0.0001
C6H10 1-Hexyne B3LYP/6-31G* 5 6 1.0994 1.0994 -0.0001
C6H10 1-Hexyne B3LYP/6-31G* 5 7 1.0994 1.0994 -0.0001
C5H8 1,3-Butadiene, 2-methyl- B3LYP/6-31+G** 1 2 1.3471 1.3472 -0.0001
C6H5CHCH2 Styrene B3LYP/6-31G* 8 16 1.0866 1.0866 -0.0001
C6H12 Cyclohexane B3LYP/6-31G* 2 5 1.5371 1.5372 -0.0001
C6H12 Cyclohexane B3LYP/6-31G* 3 6 1.5371 1.5372 -0.0001
H2OCH3OCH3 water dimethylether dimer B3LYP/3-21G 3 5 1.4546 1.4546 -0.0001
CHClCCl2 Trichloroethylene B3LYP/6-31+G** 1 2 1.3374 1.3375 -0.0001
H2SO4 Sulfuric acid B3LYP/6-31G* 4 7 0.9766 0.9767 -0.0001
H2SO4 Sulfuric acid B3LYP/6-31G* 5 6 0.9766 0.9767 -0.0001
CHOCHCHCH3 2-Butenal B3LYP/6-31+G** 4 5 1.2203 1.2203 -0.0001
N2F2 (Z)-Difluorodiazene B3LYP/6-31G* 1 2 1.3912 1.3913 -0.0001
N2F2 (Z)-Difluorodiazene B3LYP/6-31G* 3 4 1.3912 1.3913 -0.0001
CH3CHS Thioacetaldehyde B3LYP/6-31G* 1 4 1.0957 1.0957 -0.0001
O2- oxygen diatomic anion B3LYP/6-31G* 1 2 1.3532 1.3533 -0.0000
O2 Oxygen diatomic B3LYP/6-31G* 1 2 1.3532 1.3533 -0.0000
O2+ diatomic oxygen cation B3LYP/6-31G* 1 2 1.3532 1.3533 -0.0000
C4H8Cl2 Butane, 1,3-dichloro- B3LYP/6-31G* 8 11 1.5240 1.5241 -0.0000
C5H12S 2-Butanethiol, 2-methyl- B3LYP/6-31G* 13 16 1.0987 1.0988 -0.0000
C4H6OS Dihydro-3-(2H)-thiophenone B3LYP/6-31G* 2 4 1.0987 1.0988 -0.0000
C3H8O2S (Methylsulphonyl)ethane B3LYP/6-31G* 5 6 1.0953 1.0953 -0.0000
CH2CHO Vinyloxy radical B3LYP/6-31G* 1 3 1.4252 1.4252 -0.0000
CH2ClCHCHCH3 2-Butene, 1-chloro- B3LYP/6-31G* 5 10 1.5009 1.5009 -0.0000
PH2- Phosphino anion B3LYP/6-31G* 1 3 1.4309 1.4309 -0.0000
PH2 Phosphino radical B3LYP/6-31G* 1 3 1.4309 1.4309 -0.0000
PH2+ Phosphino cation B3LYP/6-31G* 1 3 1.4309 1.4309 -0.0000
PH2- Phosphino anion B3LYP/6-31G* 1 2 1.4309 1.4309 -0.0000
PH2 Phosphino radical B3LYP/6-31G* 1 2 1.4309 1.4309 -0.0000
PH2+ Phosphino cation B3LYP/6-31G* 1 2 1.4309 1.4309 -0.0000
C5H10O Oxetane, 3,3-dimethyl- B3LYP/6-31G* 1 2 1.0973 1.0974 -0.0000
C5H10O Oxetane, 3,3-dimethyl- B3LYP/6-31G* 1 3 1.0973 1.0974 -0.0000
CH3CHF2 Ethane, 1,1-difluoro- B3LYP/6-31+G** 1 2 1.5058 1.5059 -0.0000
C5H9N Pentanenitrile B3LYP/6-31G* 1 4 1.5429 1.5430 -0.0000
FO Oxygen monofluoride B3LYP/6-31G* 1 2 1.3544 1.3544 -0.0000
FO- flourine oxide anion B3LYP/6-31G* 1 2 1.3544 1.3544 -0.0000
FO+ fluorine monoxide cation B3LYP/6-31G* 1 2 1.3544 1.3544 -0.0000
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 2 1.2279 1.2279 -0.0000
NO3 Nitrogen trioxide B3LYP/6-31G* 1 2 1.2279 1.2279 -0.0000
NO3- nitrate anion B3LYP/6-31G* 1 2 1.2279 1.2279 -0.0000
BeS- Beryllium monosulfide anion B3LYP/6-31G* 1 2 1.8464 1.8465 -0.0000
BeS beryllium sulfide B3LYP/6-31G* 1 2 1.8464 1.8465 -0.0000
BeS+ Beryllium monosulfide cation B3LYP/6-31G* 1 2 1.8464 1.8465 -0.0000
C6H10 2,4-Hexadiene, (Z,Z)- B3LYP/6-31G* 13 16 1.0929 1.0929 -0.0000
CH2CHCl Ethene, chloro- B3LYP/6-31G* 1 4 1.0844 1.0844 -0.0000
C4H4N2 Pyrazine B3LYP/6-31+G** 1 3 1.3384 1.3384 -0.0000
C4H4N2 Pyrazine B3LYP/6-31+G** 1 4 1.3384 1.3384 -0.0000
C4H4N2 Pyrazine B3LYP/6-31+G** 2 5 1.3384 1.3384 -0.0000
C4H4N2 Pyrazine B3LYP/6-31+G** 2 6 1.3384 1.3384 -0.0000
CHFCl2 fluorodichloromethane B3LYP/6-31G* 1 2 1.0883 1.0883 -0.0000