return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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List of which calculations are completed at B1B95 /3-21G

Ions
Species Name
H- Hydrogen atom anion
H- Hydrogen atom anion
H+ Hydrogen atom cation
H2- hydrogen diatomic anion
H2- hydrogen diatomic anion
H2+ Hydrogen cation
He- Helium atom anion
He+ Helium atom cation
He+ Helium atom cation
HeH+ Helium hydride cation
HeH+ Helium hydride cation
He2+ helium diatomic cation
He2+ helium diatomic cation
Li- Lithium atom anion
Li- Lithium atom anion
Li+ Lithium atom cation
LiH- lithium hydride anion
LiH+ lithium hydride cation
LiH+ lithium hydride cation
Be- Beryllium atom anion
Be+ Beryllium atom cation
BeH- berylium monohydride anion
BeH+ beryllium monohydride cation
ZnH+ Zinc, protonated
BeH2+ Beryllium dihydride cation
BeH2+ Beryllium dihydride cation
BeH2+ Beryllium dihydride cation
B- Boron atom anion
B+ Boron atom cation
Al- Aluminum atom anion
Al+ Aluminum atom cation
Ga- Gallium atom anion
Ga+ Gallium atom cation
BH- boron monohydride anion
BH- boron monohydride anion
BH+ boron monohydride cation
GaH+ Gallium monohydride cation
BH2- boron dihydride anion
BH2- boron dihydride anion
BH2+ Boron dihydride cation
BH3- boron trihydride anion
BH3+ boron trihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
AlH3- aluminum trihydride anion
AlH3- aluminum trihydride anion
BH4- borohydride anion
C- Carbon atom anion
C- Carbon atom anion
C+ Carbon atom cation
Si- Silicon atom anion
Ge- Germanium anion
Ge+ Germanium cation
Sn+ Tin cation
CH- methylidyne anion
CH+ Methylidyne cation
CH2- methylene anion
CH2- methylene anion
CH2+ methylene cation
CH2+ methylene cation
CH2+ methylene cation
CH3- methyl anion
CH3- methyl anion
CH3+ methyl cation
CH3+ methyl cation
SiH3+ Silyl cation
GeH3+ germyl cation
CH4- Methane anion
CH4- Methane anion
CH4+ Methane cation
CH4+ Methane cation
CH4+ Methane cation
SiH5+ Silane, protonated
N- Nitrogen atom anion
N+ Nitrogen atom cation
As- Arsenic anion
As+ Arsenic cation
NH- Imidogen anion
NH+ imidogen cation
NH2- amino anion
NH2+ Amino cation
NH2+ Amino cation
NH3- Ammonia anion
NH3+ ammonia cation
PH3+ Phosphine cation
AsH3+ Arsine cation
AsH4+ Arsonium
NH4+ ammonium cation
O- Oxygen atom anion
O+ Oxygen atom cation
Se- Selenium atom anion
Se+ Selenium atom cation
Te+ Tellurium atom cation
OH- hydroxide anion
OH+ hydoxyl cation
OH+ hydoxyl cation
OH+ hydoxyl cation
HSe- selenium monohydride anion
HSe+ selenium monohydride cation
H2O- water anion
H2O- water anion
H2O- water anion
H2O+ water cation
H2O+ water cation
H2Se+ Hydrogen selenide cation
H3O+ hydronium cation
H3O+ hydronium cation
H3S+ Sulfonium cation
H3Se+ Hydrogen Selenide, protonated
F- Fluorine atom anion
F+ Fluorine atom cation
F+ Fluorine atom cation
F+ Fluorine atom cation
Br- Bromine atom anion
Br+ Bromine atom cation
I- Iodine atom anion
I+ Iodine atom cation
HF- hydrogen fluoride anion
HF- hydrogen fluoride anion
HF+ hydrogen fluoride cation
HF+ hydrogen fluoride cation
HCl- hydrogen chloride anion
HCl+ hydrogen chloride cation
HBr- hydrogen bromide anion
HBr+ hydrogen bromide cation
H2Br+ protonated hydrogen bromide
Ne- Neon atom anion
Ne+ Neon atom cation
HeLi+ Helium Lithium cation
NeH+ neon hydrogen cation
ArH+ Argon hydride cation
XeH+ Xenon, protonated
Li2- lithium diatomic anion
Li2+ lithium diatomic cation
Na2- sodium diatomic anion
Be2- Beryllium diatomic anion
Be2+ Beryllium diatomic cation
B2- Boron diatomic anion
B2+ Boron diatomic cation
B2+ Boron diatomic cation
B2H6+ Diborane cation
BC- boron monocarbide anion
BC- boron monocarbide anion
BC+ boron monocarbide cation
BC+ boron monocarbide cation
C2- carbon diatomic anion
C2+ carbon diatomic cation
C2+ carbon diatomic cation
C2+ carbon diatomic cation
C2H- Ethynyl anion
C2H- Ethynyl anion
C2H+ Ethynyl cation
C2H+ Ethynyl cation
C2H2+ acetylene cation
C2H2+ acetylene cation
C2H2+ acetylene cation
H2CC- vinylidene anion
HCCH- acetylene anion
HCCH- acetylene anion
C2H3- vinyl anion
C2H3+ vinyl cation
C2H3+ vinyl cation
C2H3+ vinyl cation
C2H3+ vinyl cation
C2H4- Ethylene anion
C2H4- Ethylene anion
C2H4+ Ethylene cation
C2H4+ Ethylene cation
C2H4+ Ethylene cation
C2H5- Ethyl anion
C2H5+ Ethyl cation
C2H6+ ethane cation
C2H6+ ethane cation
C2H7+ Ethane, protonated
C2H7+ Ethane, protonated
LiN+ Lithium Nitride cation
BeN- Beryllium mononitride anion
BeN+ Beryllium mononitride cation
BeN+ Beryllium mononitride cation
BN- boron nitride anion
BN+ boron nitride cation
CN- cyanide anion
CN- cyanide anion
CN+ Cyano cation
N2- nitrogen diatomic anion
N2- nitrogen diatomic anion
N2+ diatomic nitrogen cation
HCN- Hydrogen cyanide anion
HCN+ hydrogen cyanide cation
HCN+ hydrogen cyanide cation
HNC+ hydrogen isocyanide cation
HCP+ Phosphaethyne cation
NNH+ Dinitrogen monohydride cation
NNH+ Dinitrogen monohydride cation
CNH2+ N-protonated hydrogen isocyanide
H2CN+ hydrocyanonium cation
HCNH+ N-protonated HCN
N2H2+ trans-diazene cation
CH2NH+ Methanimine cation
CHNH2+ Aminocarbene cation
CH2NH2+ methyleneamine cation
CH2NH2+ methyleneamine cation
N2H4+ hydrazine cation
CH3NH2+ methyl amine cation
N2H5+ protonated hydrazine
CH3NH3+ protonated methylamine
N2H7+ ammonia ammonium dimer
LiO- lithium oxide anion
LiO- lithium oxide anion
LiO+ lithium oxide cation
LiO+ lithium oxide cation
BeO- Beryllium monoxide anion
BeO+ Beryllium monoxide cation
BeO+ Beryllium monoxide cation
BO- boron monoxide anion
BO+ boron monoxide cation
CO- carbon monoxide anion
CO- carbon monoxide anion
CO+ carbon monoxide cation
CO+ carbon monoxide cation
CO+ carbon monoxide cation
SiSe+ Silicon Monoselenide cation
NO- nitric oxide anion
NO- nitric oxide anion
NO- nitric oxide anion
NO+ nitric oxide cation
O2- oxygen diatomic anion
O2- oxygen diatomic anion
O2-- dioxygen dianion
O2+ diatomic oxygen cation
SO+ sulfur monoxide cation
COH+ Carbon Monoxide, protonated
HCO- formyl anion
HCO- formyl anion
HCO+ Formyl cation
HCO+ Formyl cation
HNO- Nitrosyl hydride anion
HNO+ Nitrosyl hydride cation
HNO+ Nitrosyl hydride cation
NOH+ O-protonated nitric oxide
HO2- Hydroperoxy anion
HO2+ Hydroperoxy cation
HO2+ Hydroperoxy cation
HSO+ Sulfur Monoxide, S-protonated
SOH+ Sulfur Monoxide, protonated
H2CO- formaldehyde anion
H2CO- formaldehyde anion
H2CO+ formaldehyde cation
H2CO+ formaldehyde cation
H2CS- thioformaldehyde anion
H2CS- thioformaldehyde anion
H2O2+ Hydrogen peroxide cation
H2O2+ Hydrogen peroxide cation
CH2OH+ hydroxymethyl cation
CH2OH+ hydroxymethyl cation
CH3O- methoxy anion
CH3O+ Methoxy cation
NH2OH+ Hydroxylamine cation
H3O2+ hydrogen peroxide, protonated
CH3OH- Methyl alcohol anion
CH3OH- Methyl alcohol anion
CH3OH+ Methyl alcohol cation
CH3OH+ Methyl alcohol cation
CH3OH+ Methyl alcohol cation
NH2OH2+ protonated hydroxylamine
NH3OH+ N-protonated hydroxylamine
CH3OH2+ Methanol, protonated
H5O2+ Dihydroxonium ion
LiF- lithium fluoride anion
LiF+ lithium fluoride cation
LiF+ lithium fluoride cation
BeF- Beryllium monofluoride anion
BeF- Beryllium monofluoride anion
BeF+ Beryllium monofluoride cation
BF- Boron monofluoride anion
BF+ Boron monofluoride cation
CF- carbon monofluoride anion
CF- carbon monofluoride anion
CF+ carbon monofluoride cation
GeCl+ Germanium monochloride cation
SiBr+ Silicon monobromide cation
NF- nitrogen monofluorine anion
NF+ nitrogen monofluoirde cation
FO- flourine oxide anion
FO+ fluorine monoxide cation
ClO+ chlorine monoxide cation
SF+ sulfur monofluoride cation
SCl+ sulfur monochloride cation
BrO+ Bromine monoxide cation
SBr+ Sulfur monobromide cation
F2- flourine diatomic anion
F2- flourine diatomic anion
F2+ flourine diatomic cation
F2+ flourine diatomic cation
ClF+ clorine monofluoride cation
Cl2+ chlorine diatomic cation
Br2- bromine diatomic anion
Br2+ bromine diatomic cation
I2+ Iodine diatomic cation
HOCl+ hypochlorous acid cation
F2H+ Fluorine, protonated
FHF- Hydrogen difluoride anion
ClFH+ Chlorine fluoride, F-protonated
FClH+ Chlorine fluoride, Cl-protonated
CH2F+ fluoromethyl cation
CH2Cl+ chloromethyl cation
CH3F+ methyl fluoride cation
CH3Cl+ Methyl chloride cation
NH3Cl+ protonated monochloroammonia
CH3ClH+ methyl chloride, protonated
LiNe+ Lithium Neon cation
Ne2+ Neon diatomic cation
Li3+ Lithium trimer cation
C3+ carbon trimer cation
C3H3- Propargyl anion
C3H3+ cyclopropenyl cation
C3H3+ Propargyl cation
C3H5+ Allyl cation
C3H7+ cyclopropane, protonated
CH3CHCH3+ Isopropyl cation
N3+ azide cation
N3+ azide cation
HN3+ Hydrazoic acid cation
HNNNH+ 1,2-Triazadienium
NH2NN+ hydrazoic acid, protonated
CH3CN- acetonitrile anion
CH3CN- acetonitrile anion
CH3CN- acetonitrile anion
CH3CN+ Acetonitrile cation
CH3CN+ Acetonitrile cation
HCNCH2+ 2H-Azirine cation
HNCNH2+ diiminomethane, protonated
NCNH3+ Cyanamide, protonated
NH2CNH+ cyanamide, cn protonated
NH3CN+ cyanamide, amine protonated
C2H5NH+ Protonated Aziridine
C2H6N+ aziridine, protonated
(CH3)2NH2+ dimethylammonium cation
CH3CH2NH3+ ethylamine, protonated
Li2O+ dilithium oxide cation
Li2O+ dilithium oxide cation
CNO- fulminate
NCO- cyanate
BO2- Boron dioxide anion
BO2+ Boron dioxide cation
BO2+ Boron dioxide cation
N2O- Nitrous oxide anion
N2O+ Nitrous oxide cation
CO2- Carbon dioxide anion
CO2+ Carbon dioxide cation
CO2+ Carbon dioxide cation
NO2- Nitrogen dioxide anion
NO2+ Nitrogen dioxide cation
NO2+ Nitrogen dioxide cation
O3- Ozone anion
O3+ Ozone cation
S3+ Sulfur trimer cation
HNNO+ Nitrous oxide, N-protonated
NNOH+ Nitrous Oxide, O-protonated
HOCO+ Hydrocarboxyl cation
HNO2+ nitrous acid cation
O3H+ protonated ozone
O3H+ protonated ozone
CH2CO+ Ketene cation
H2COO+ dioxymethyl cation
CH2COH+ ketene, protonated
CH3CO+ acetyl cation
CH3OO- methylperoxy anion
CH3OO+ methylperoxy cation
C2H4O+ ethylene oxide cation
CH3CHO+ acetaldehyde cation
H2COCH2+ Methyl, (methyleneoxoniumyl)-
H2CONH2+ protonated formamide
NH2CHOH+ Formamide, O-protonated
C2H4OH+ ethylene oxide, protonated
CH3CHOH+ acetaldehyde, protonated
CH3SCH3+ dimethyl sulfide cation
FCO+ Carbonyl fluoride cation
CF2- Difluoromethylene anion
CF2+ Difluoromethylene cation
FOO+ Fluorine dioxide cation
OClO- Chlorine dioxide anion
NF2+ Difluoroamino cation
PF2+ Phosphorus difluoride cation
F3- trifluoride anion
Br3- tribromide anion
I3- triiodide
HCCF+ fluoroacetylene cation
HFCO+ formyl fluoride cation
CHF2+ difluoromethyl cation
CHFCl+ Chlorofluoromethyl cation
CHCl2+ dichloromethyl cation
C4+ Carbon tetramer cation
C4H2+ diacetlyene cation
C4H2+ diacetlyene cation
C2N2+ Cyanogen cation
HCCCN+ Cyanoacetylene cation
HCCCN+ Cyanoacetylene cation
C3H3N+ acrylonitrile cation
C3H3N+ acrylonitrile cation
CH3NHN2+ methyl azide, protonated
CH6N3+ guanidinium
CH6N3+ guanidinium
(CH3)3NH+ protonated trimethyl amine
C3H7NH3+ n-propylamine, protonated
CS3-- Carbonotrithioate
NO3- nitrate anion
NO3+ nitrogen trioxide cation
NO3+ nitrogen trioxide cation
NO3+ nitrogen trioxide cation
SO3-- Sulfate dianion
HCO3- bicarbonate anion
H2NO3+ Nitric Acid, Protonated
H3CO3+ carbonic acid, protonated
NH2COOH2+ Carbamic acid, O-protonated
NH3COOH+ protonated Carbamic acid
CH5N2O+ urea, N-protonated
H2NCOHNH2+ urea, protonated
CH3COCH3- acetone anion
CF2O+ Carbonic difluoride cation
BF3- Borane, trifluoro- anion
BF3- Borane, trifluoro- anion
BF3+ boron trifluoride cation
BF3+ boron trifluoride cation
BF3+ boron trifluoride cation
BCl3+ Boron Trichloride cation
CF3- Trifluoromethyl anion
CF3- Trifluoromethyl anion
CF3+ Trifluoromethyl cation
NF3- Nitrogen trifluoride anion
NF3- Nitrogen trifluoride anion
NF3+ Nitrogen trifluoride cation
NF3H+ protonated nitrogen trifluoride
AsF3H+ Arsenic trifluoride, protonated
C5H5- cylopentadienyl anion
C3H3N2- imidizolyl anion
C4H4N- pyrrolide anion
C4H6N+ pyrrole, alpha-protonated
C4H6N+ pyrrole, beta-protonated
C4H6N+ pyrrole, protonated
NC4H12+ tetramethyl ammonium cation
C3O2+ Carbon suboxide cation
C2HF3+ Trifluoroethylene cation
C6H5- phenyl anion
C6H7+ benzene, protonated
C5H6N+ Pyridinium
C2O4-- oxalate anion
C2O4-- oxalate anion
SiF5- silicon pentafluoride anion
C7H7+ cycloheptatrienyl cation
CF3COO- trifluoro acetate anion
B12H12-- Dodecahydrododecaborate(2-)