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 LSDA /cc-pVDZ

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
H2+ Hydrogen cation
H3+ hydrogen trimer cation
He- Helium atom anion
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
Na- Sodium atom anion
Na+ Sodium atom cation
LiH- lithium hydride anion
LiH+ lithium hydride cation
LiH+ lithium hydride cation
NaH+ sodium hydride cation
Be- Beryllium atom anion
Be+ Beryllium atom cation
Mg- Magnesium atom anion
Mg+ Magnesium atom cation
BeH- berylium monohydride anion
BeH+ beryllium monohydride cation
MgH- magnesium monohydride anion
MgH+ magnesium monohydride cation
CaH+ Calcium monohydride 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
Al+ Aluminum atom cation
Al+ Aluminum atom cation
Sc+ Scandium cation
Ga- Gallium atom anion
Ga+ Gallium atom cation
BH- boron monohydride anion
BH- boron monohydride anion
AlH- aluminum monohydride anion
AlH+ aluminum monohydride cation
ScH+ Scandium monohydride cation
GaH+ Gallium monohydride cation
BH2- boron dihydride anion
BH2- boron dihydride anion
BH2+ Boron dihydride cation
AlH2- aluminum dihydride anion
AlH2+ aluminum dihydride cation
BH3- boron trihydride anion
BH3+ boron trihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
AlH3- aluminum trihydride anion
AlH3- aluminum trihydride anion
AlH3+ aluminum trihydride cation
AlH3+ aluminum trihydride cation
BH4- borohydride anion
BH4- borohydride anion
AlH4- Aluminum tetrahydride anion
C- Carbon atom anion
C- Carbon atom anion
C+ Carbon atom cation
Si- Silicon atom anion
Si+ Silicon atom cation
Ge- Germanium anion
Ge+ Germanium cation
CH- methylidyne anion
CH+ Methylidyne cation
SiH- silicon monohydride anion
SiH- silicon monohydride anion
SiH+ silicon monohydride cation
SiH+ silicon monohydride cation
GeH+ Germaniun monohyrdide cation
CH2+ methylene cation
CH2+ methylene cation
CH2+ methylene cation
SiH2- silicon dihydride anion
SiH2+ silicon dihydride cation
GeH2- germylene anion
CH3- methyl anion
CH3- methyl anion
CH3+ methyl cation
CH3+ methyl cation
SiH3- Silyl anion
SiH3+ Silyl cation
SiH3+ Silyl cation
GeH3+ germyl cation
CH4- Methane anion
CH4- Methane anion
N- Nitrogen atom anion
N+ Nitrogen atom cation
P- Phosphorus atom anion
P+ Phosphorus atom cation
V+ Vanadium atom cation
As- Arsenic anion
As+ Arsenic cation
NH- Imidogen anion
NH+ imidogen cation
PH- phosphorus monohydride anion
PH+ phosphorus monohydride cation
AsH+ Arsenic monohydride cation
NH2- amino anion
NH2+ Amino cation
NH2+ Amino cation
PH2- Phosphino anion
PH2+ Phosphino cation
AsH2+ Arsenic dihydride cation
NH3- Ammonia anion
NH3+ ammonia cation
NH3+ ammonia cation
PH3+ Phosphine cation
PH3+ Phosphine cation
NH4+ ammonium cation
NH4+ ammonium cation
PH4+ phosphonium cation
PH4+ phosphonium cation
O- Oxygen atom anion
O+ Oxygen atom cation
S- Sulfur atom anion
S- Sulfur atom anion
S+ Sulfur atom cation
S+ Sulfur atom cation
Se- Selenium atom anion
Se- Selenium atom anion
Se+ Selenium atom cation
Se+ Selenium atom cation
OH- hydroxide anion
OH- hydroxide anion
OH+ hydoxyl cation
OH+ hydoxyl cation
HS- mercapto anion
HS- mercapto anion
HS+ sulfur monohydride cation
HS+ sulfur monohydride cation
CrH+ Chromium hydride cation
HSe- selenium monohydride anion
HSe- selenium monohydride anion
HSe+ selenium monohydride cation
HSe+ selenium monohydride cation
HSe+ selenium monohydride cation
H2S- Hydrogen sulfide anion
H2S+ Hydrogen sulfide cation
H2S+ Hydrogen sulfide cation
H2Se+ Hydrogen selenide 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
Cl- Chlorine atom anion
Cl- Chlorine atom anion
Cl+ Chlorine atom cation
Cl+ Chlorine atom cation
Cl+ Chlorine atom cation
Br- Bromine atom anion
Br- Bromine atom anion
Br+ Bromine atom cation
HF- hydrogen fluoride anion
HF+ hydrogen fluoride cation
HCl- hydrogen chloride anion
HCl+ hydrogen chloride cation
HCl+ hydrogen chloride cation
HBr- hydrogen bromide anion
HBr- hydrogen bromide anion
HBr+ hydrogen bromide cation
HBr+ hydrogen bromide cation
H2F+ dihydrogen fluoride cation
H2Cl+ dihydrogen monochloride cation
H2Cl+ dihydrogen monochloride cation
H2Br+ protonated hydrogen bromide
Ne- Neon atom anion
Ne+ Neon atom cation
Ar- Argon atom anion
Ar+ Argon atom cation
Kr+ Krypton cation
NeH+ neon hydrogen cation
ArH+ Argon hydride cation
ArH+ Argon hydride cation
KrH+ Protonated Krypton
Li2- lithium diatomic anion
NaLi- lithium sodium anion
NaLi+ lithium sodium cation
Na2- sodium diatomic anion
Na2+ sodium diatomic cation
Na2+ sodium diatomic cation
Be2- Beryllium diatomic anion
Be2+ Beryllium diatomic cation
Mg2- magnesium diatomic anion
Mg2+ magnesium diatomic cation
B2+ Boron diatomic cation
Al2- aluminum diatomic anion
Al2+ aluminum diatomic 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
SiC- silicon monocarbide anion
SiC+ silicon monocarbide cation
Si2- silcon diatomic anion
Si2+ silcon diatomic cation
C2H- Ethynyl anion
C2H- Ethynyl anion
C2H+ Ethynyl cation
C2H+ Ethynyl cation
C2H2+ acetylene cation
C2H3- vinyl anion
C2H3+ vinyl cation
C2H3+ vinyl cation
C2H4- Ethylene anion
C2H4+ Ethylene cation
C2H5- Ethyl anion
C2H5+ Ethyl cation
C2H6+ ethane cation
C2H6+ ethane cation
C2H7+ Ethane, protonated
LiN+ Lithium Nitride cation
BeN- Beryllium mononitride anion
BeN+ Beryllium mononitride cation
BeN+ Beryllium mononitride cation
AlN- aluminum mononitride anion
AlN+ aluminum mononitride cation
CN- cyanide anion
CN- cyanide anion
CN+ Cyano cation
CP- carbon monophosphide anion
CP+ carbon monophosphide cation
CP+ carbon monophosphide cation
SiN- silicon mononitride anion
SiN+ silicon mononitride cation
SiP- Silicon monophosphide anion
SiP+ Silicon monophosphide cation
SiP+ Silicon monophosphide cation
N2- nitrogen diatomic anion
N2- nitrogen diatomic anion
N2+ diatomic nitrogen cation
N2+ diatomic nitrogen cation
PN- phosphorus nitride anion
PN+ phosphorus nitride cation
P2- phosphorus diatomic anion
P2+ phosphorus diatomic cation
HCN+ hydrogen cyanide cation
NNH+ Dinitrogen monohydride cation
NNH+ Dinitrogen monohydride cation
HPO+ Hydrogen phosphorus oxide cation
CNH2+ N-protonated hydrogen isocyanide
H2CN+ hydrocyanonium cation
HCNH+ N-protonated HCN
N2H2+ trans-diazene cation
CH2NH2+ methyleneamine cation
CH2NH2+ methyleneamine cation
N2H4+ hydrazine cation
CH3NH2+ methyl amine cation
N2H5+ protonated hydrazine
CH3NH3+ protonated methylamine
CH3PH3+ methyl phosphine, protonated
LiO- lithium oxide anion
LiO- lithium oxide anion
LiO+ lithium oxide cation
LiO+ lithium oxide cation
LiS+ Lithium sulfide cation
NaO- sodium oxide anion
NaO+ sodium oxide cation
BeO- Beryllium monoxide anion
BeO+ Beryllium monoxide cation
BeO+ Beryllium monoxide cation
MgO- magnesium oxide anion
MgO+ magnesium oxide cation
MgS- magnesium sulfide anion
MgS+ magnesium sulfide cation
BeS- Beryllium monosulfide anion
BeS+ Beryllium monosulfide cation
BO- boron monoxide anion
AlO- Aluminum monoxide anion
AlO+ aluminum monoxide cation
BS- boron monosulfide anion
BS+ boron monosulfide cation
AlS- aluminum monosulfide anion
AlS+ aluminum monosulfide cation
CO- carbon monoxide anion
CO- carbon monoxide anion
CO+ carbon monoxide cation
CO+ carbon monoxide cation
CO+ carbon monoxide cation
CS- carbon monosulfide anion
CS+ carbon monosulfide cation
SiO- silicon monoxide anion
SiO+ silicon monoxide cation
SiS- silicon monosulfide anion
SiS+ silicon monosulfide cation
CSe- Carbon monoselenide anion
CSe+ Carbon monoselenide cation
GeO+ Germanium monoxide cation
NO- nitric oxide anion
NO- nitric oxide anion
NO- nitric oxide anion
NO+ nitric oxide cation
NO+ nitric oxide cation
NS- nitrogen sulfide anion
NS- nitrogen sulfide anion
NS- nitrogen sulfide anion
NS+ nitrogen sulfide cation
PO- phosphorus monoxide anion
PO+ phosphorus monoxide cation
PS- phosphorus monosulfide anion
PS- phosphorus monosulfide anion
PS+ phosphorus monosulfide cation
O2- oxygen diatomic anion
O2- oxygen diatomic anion
O2+ diatomic oxygen cation
O2+ diatomic oxygen cation
SO- sulfur monoxide anion
SO+ sulfur monoxide cation
SO+ sulfur monoxide cation
S2- sulfur diatomic anion
S2+ sulfur diatomic cation
SeO- selenium monoxide anion
SeS- selenium monosulfide anion
SeS+ selenium monosulfide cation
Se2- selenium diatomic anion
Se2+ selenium diatomic cation
COH+ Carbon Monoxide, protonated
HCO- formyl anion
HCO- formyl anion
HCO+ Formyl cation
HCS- Thioformyl anion
HCS+ Thioformyl cation
HNO+ Nitrosyl hydride cation
HNO+ Nitrosyl hydride cation
NOH+ O-protonated nitric oxide
HNS- Sulfur imide anion
HO2- Hydroperoxy anion
HO2+ Hydroperoxy cation
HO2+ Hydroperoxy cation
H2CO- formaldehyde anion
H2CO- formaldehyde anion
H2CO+ formaldehyde cation
H2CS- thioformaldehyde anion
H2CS- thioformaldehyde anion
H2CS+ thioformaldehyde cation
H2O2+ Hydrogen peroxide cation
H2O2+ Hydrogen peroxide cation
H2S2+ hydrogen disulfide cation
CH2OH+ hydroxymethyl cation
CH2OH+ hydroxymethyl cation
CH3O- methoxy anion
CH3O+ Methoxy cation
H2CSH+ Thioformaldehyde, protonated
H3O2+ hydrogen peroxide, protonated
CH3OH- Methyl alcohol anion
CH3OH- Methyl alcohol anion
CH3OH+ Methyl alcohol cation
CH3OH+ Methyl alcohol cation
CH3SH+ Methanethiol cation
CH3OH2+ Methanol, protonated
CH3SH2+ protonated methylsulfide
H5O2+ Dihydroxonium ion
LiCl- lithium chloride anion
LiCl+ lithium chloride cation
NaF- sodium fluoride anion
NaF+ sodium fluoride cation
NaF+ sodium fluoride cation
NaCl- sodium chloride anion
NaCl+ sodium chloride cation
LiBr- lithium bromide anion
LiBr+ lithium bromide cation
NaBr- sodium bromide anion
LiF- lithium fluoride anion
LiF+ lithium fluoride cation
LiF+ lithium fluoride cation
BeF- Beryllium monofluoride anion
BeF- Beryllium monofluoride anion
BeF+ Beryllium monofluoride cation
MgF- magnesium fluoride anion
MgF+ magnesium fluoride cation
MgF+ magnesium fluoride cation
MgCl- magnesium monochloride anion
MgCl+ magnesium monochloride cation
BeCl- beryllium monochloride anion
BeCl+ beryllium monochloride cation
AlF- Aluminum monofluoride anion
AlF+ Aluminum monofluoride cation
BCl- boron monochloride anion
BCl+ boron monochloride cation
AlCl- aluminum monochloride anion
AlCl+ aluminum monochloride cation
GaF+ Gallium monofluoride cation
GaCl+ Gallium monochloride cation
CF- carbon monofluoride anion
CF- carbon monofluoride anion
CCl- carbon monochloride anion
CCl+ carbon monochloride cation
SiF- silicon monofluoride anion
SiF- silicon monofluoride anion
SiF+ silicon monofluoride cation
SiF+ silicon monofluoride cation
SiCl- silicon monochloride anion
SiCl+ silicon monochloride cation
GeF+ Germanium monofluoride cation
NCl- nitrogen monochloride anion
NCl+ nitrogen monochloride cation
PF- phosphorus monofluoride anion
PF+ phosphorus monofluoride cation
PCl- phosphorus monochloride anion
PCl+ phosphorus monochloride cation
ClO- chlorine monoxide anion
ClO+ chlorine monoxide cation
ClO+ chlorine monoxide cation
SF- sulfur monofluoride anion
SF+ sulfur monofluoride cation
SF+ sulfur monofluoride cation
SCl- sulfur monochloride anion
SCl+ sulfur monochloride cation
SCl+ sulfur monochloride cation
BrO- Bromine monoxide anion
F2- flourine diatomic anion
F2- flourine diatomic anion
F2+ flourine diatomic cation
F2+ flourine diatomic cation
ClF+ clorine monofluoride cation
ClF+ clorine monofluoride cation
Cl2- chlorine diatomic anion
Cl2- chlorine diatomic anion
Cl2+ chlorine diatomic cation
Cl2+ chlorine diatomic cation
BrF- bromine fluoride anion
BrF+ bromine fluoride cation
BrCl- bromine chloride anion
BrCl+ bromine chloride cation
Br2- bromine diatomic anion
Br2- bromine diatomic anion
Br2+ bromine diatomic cation
Br2+ bromine diatomic cation
HOBr+ Hypobromous acid cation
F2H+ Fluorine, protonated
FHF- Hydrogen difluoride anion
Cl2H+ Chlorine, protonated
Ne2+ Neon diatomic cation
Ar2+ Argon 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
HNCNH2+ diiminomethane, protonated
NCNH3+ Cyanamide, 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
SCN- thiocyanide anion
BO2- Boron dioxide anion
BO2+ Boron dioxide cation
BO2+ Boron dioxide cation
N2O- Nitrous oxide anion
N2O+ Nitrous oxide cation
CO2+ Carbon dioxide cation
OCS+ Carbonyl sulfide cation
CS2- Carbon disulfide anion
NO2- Nitrogen dioxide anion
NO2+ Nitrogen dioxide cation
NO2+ Nitrogen dioxide cation
PO2- Phosphorus dioxide anion
PO2+ Phosphorus dioxide cation
O3- Ozone anion
O3+ Ozone cation
SO2- Sulfur dioxide anion
SO2+ Sulfur dioxide cation
S3- Sulfur trimer anion
S3+ Sulfur trimer cation
SeO2+ Selenium dioxide cation
HCO2- formate anion
HNNO+ Nitrous oxide, N-protonated
NNOH+ Nitrous Oxide, O-protonated
HOCO+ Hydrocarboxyl cation
HNO2+ nitrous acid cation
O3H+ protonated ozone
SO2H+ protonated sulfur dioxide
CH2CO+ Ketene cation
H2COO+ dioxymethyl cation
CH2COH+ ketene, protonated
CH3CO+ acetyl cation
CH3OO- methylperoxy anion
CH3OO+ methylperoxy cation
H2CONH2+ protonated formamide
C2H4OH+ ethylene oxide, protonated
CH3CHOH+ acetaldehyde, protonated
FCO+ Carbonyl fluoride cation
CF2- Difluoromethylene anion
CF2+ Difluoromethylene cation
SiF2+ Silicon difluoride cation
CCl2- dichloromethylene anion
CCl2+ dichloromethylene cation
ClOO+ chloroperoxy cation
OClO- Chlorine dioxide anion
OClO+ Chlorine dioxide cation
NF2+ Difluoroamino cation
SF2- sulfur difluoride anion
SF2- sulfur difluoride anion
SF2+ sulfur difluoride cation
F3- trifluoride anion
Cl3- trichloride anion
HCCF+ fluoroacetylene cation
HFCO+ formyl fluoride cation
C4+ Carbon tetramer cation
C4H2+ diacetlyene cation
C4H2+ diacetlyene cation
C2N2+ Cyanogen cation
HCCCN+ Cyanoacetylene cation
HCCCN+ Cyanoacetylene cation
C3H3N+ acrylonitrile cation
CH3NHN2+ methyl azide, protonated
CH6N3+ guanidinium
CH6N3+ guanidinium
(CH3)3NH+ protonated trimethyl amine
C3H7NH3+ n-propylamine, protonated
CO3-- carbonate
NO3- nitrate anion
NO3- nitrate anion
NO3+ nitrogen trioxide cation
NO3+ nitrogen trioxide cation
NO3+ nitrogen trioxide cation
SO3- Sulfur trioxide anion
SO3- Sulfur trioxide anion
SO3+ Sulfur trioxide cation
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
C2Cl2+ dichloroacetylene cation
BF3- Borane, trifluoro- anion
BF3- Borane, trifluoro- anion
BF3+ boron trifluoride cation
BF3+ boron trifluoride cation
BF3+ boron trifluoride cation
ClO3- chlorate anion
CF3- Trifluoromethyl anion
CF3- Trifluoromethyl anion
CF3+ Trifluoromethyl cation
SiF3+ Silicon trifluoride cation
CCl3- Trichloromethyl anion
CCl3+ Trichloromethyl cation
SiCl3+ trichlorosilyl cation
NF3- Nitrogen trifluoride anion
NF3- Nitrogen trifluoride anion
NF3+ Nitrogen trifluoride cation
NF3H+ protonated nitrogen trifluoride
AsF3H+ Arsenic trifluoride, protonated
CH2ClCH2OH2+ 2-chloroethanol, protonated
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
PO4--- phosphate
SO4-- sulfate
HSO4- bisulfate anion
ClO4- perchlorate anion
BF4- tetrafluoroboron anion
C6H5- phenyl anion
C6H7+ benzene, protonated
C5H6N+ Pyridinium
C2O4-- oxalate anion
SF5+ pentafluoro sulfur cation
C7H7+ cycloheptatrienyl cation
CF3COO- trifluoro acetate anion
PF6- Hexafluorophosphate ion