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 CCSD(T) /aug-cc-pVQZ

Ions
Species Name
H- Hydrogen atom anion
H- Hydrogen atom anion
H2- hydrogen diatomic anion
H2- hydrogen diatomic anion
H2+ Hydrogen cation
H3+ hydrogen trimer cation
He+ Helium atom cation
HeH+ Helium hydride cation
HeH+ Helium hydride cation
He2+ helium diatomic cation
Li- Lithium atom anion
Li- Lithium atom anion
Li+ Lithium atom cation
Na- Sodium atom anion
LiH- lithium hydride anion
LiH+ lithium hydride cation
LiH+ lithium hydride cation
NaH- sodium hydride anion
NaH+ sodium 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
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
Al+ Aluminum atom cation
Al+ Aluminum atom cation
Sc+ Scandium cation
Ga- Gallium atom anion
Ga- Gallium atom anion
Ga+ Gallium atom cation
Ga+ Gallium atom cation
BH- boron monohydride anion
BH- boron monohydride anion
BH+ boron monohydride cation
AlH- aluminum monohydride anion
AlH+ aluminum monohydride cation
GaH+ Gallium monohydride cation
GaH+ Gallium monohydride cation
BH2- boron dihydride anion
BH2- boron dihydride anion
BH2+ Boron dihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
AlH3- aluminum trihydride anion
AlH3+ aluminum trihydride cation
BH4- borohydride anion
C- Carbon atom anion
C- Carbon atom anion
C+ Carbon atom cation
Si- Silicon atom anion
Si- Silicon atom anion
Si+ Silicon atom cation
Ge- Germanium anion
Ge- Germanium anion
Ge+ Germanium cation
Ge+ Germanium cation
CH- methylidyne anion
CH+ Methylidyne cation
SiH- silicon monohydride anion
SiH+ silicon monohydride cation
GeH+ Germaniun monohyrdide cation
CH2- methylene anion
CH2- methylene anion
CH2+ methylene cation
CH2+ methylene cation
GeH2- germylene anion
CH3- methyl anion
CH3+ methyl cation
SiH3+ Silyl cation
GeH3+ germyl cation
SiH5+ Silane, protonated
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
As+ Arsenic cation
NH- Imidogen anion
NH+ imidogen cation
AsH+ Arsenic monohydride cation
NH2+ Amino cation
NH2+ Amino cation
AsH2+ Arsenic dihydride cation
NH3- Ammonia anion
NH3+ ammonia cation
PH3+ Phosphine cation
AsH3+ Arsine cation
AsH4+ Arsonium
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
OH+ hydoxyl cation
HS- mercapto anion
HS- mercapto anion
HS+ sulfur monohydride cation
CrH+ Chromium hydride cation
HSe- selenium monohydride anion
HSe+ selenium monohydride cation
HSe+ selenium monohydride cation
H2O- water anion
H2O- water anion
H2O- water anion
H2O+ water cation
H2O+ water cation
H2S- Hydrogen sulfide anion
H2S+ Hydrogen sulfide cation
H2Se+ Hydrogen selenide cation
H3O+ hydronium cation
H3O+ hydronium cation
H3S+ Sulfonium cation
H3S+ Sulfonium cation
H3Se+ Hydrogen Selenide, protonated
F- Fluorine atom anion
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
Br+ Bromine atom cation
HF- hydrogen fluoride anion
HF- hydrogen fluoride anion
HF+ hydrogen fluoride cation
HF+ hydrogen fluoride cation
HCl+ hydrogen chloride cation
HCl+ hydrogen chloride cation
HBr- hydrogen bromide anion
HBr+ hydrogen bromide 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
HeLi+ Helium Lithium cation
NeH+ neon hydrogen cation
ArH+ Argon hydride cation
ArH+ Argon hydride cation
KrH+ Protonated Krypton
Li2- lithium diatomic anion
Na2- sodium diatomic anion
Na2+ sodium diatomic cation
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 cation
C2- carbon diatomic anion
C2+ carbon diatomic cation
C2+ carbon diatomic cation
C2+ carbon diatomic cation
C2H- Ethynyl anion
C2H2+ acetylene cation
C2H2+ acetylene cation
H2CC- vinylidene anion
HCCH- acetylene anion
HCCH- acetylene anion
C2H3- vinyl anion
C2H3+ vinyl cation
C2H3+ vinyl cation
C2H4+ Ethylene cation
C2H5- Ethyl anion
C2H6+ ethane cation
LiN+ Lithium Nitride cation
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
SiP- Silicon monophosphide anion
SiP+ Silicon monophosphide cation
N2- nitrogen diatomic anion
N2- nitrogen diatomic anion
N2+ diatomic nitrogen cation
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
N2H2+ trans-diazene cation
CH2NH+ Methanimine cation
CHNH2+ Aminocarbene cation
CH2NH2+ methyleneamine cation
N2H4+ hydrazine cation
CH3NH2+ methyl amine cation
N2H5+ protonated hydrazine
CH3PH3+ methyl phosphine, protonated
N2H7+ ammonia ammonium dimer
LiO- lithium oxide anion
LiO+ lithium oxide cation
LiS+ Lithium sulfide 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
GeO+ Germanium monoxide cation
SiSe+ Silicon Monoselenide cation
NO- nitric oxide anion
NO+ nitric oxide cation
NS- nitrogen sulfide 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 cation
HNO- Nitrosyl hydride anion
HNO+ Nitrosyl hydride cation
NOH+ O-protonated nitric oxide
HNS- Sulfur imide anion
HO2+ Hydroperoxy cation
HSO+ Sulfur Monoxide, S-protonated
SOH+ Sulfur Monoxide, protonated
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
CH3O- methoxy anion
CH3O+ Methoxy cation
H2CSH+ Thioformaldehyde, protonated
NH2OH+ Hydroxylamine cation
CH3OH+ Methyl alcohol cation
CH3SH+ Methanethiol cation
NH2OH2+ protonated hydroxylamine
NH3OH+ N-protonated hydroxylamine
CH3OH2+ Methanol, protonated
H5O2+ Dihydroxonium ion
NaF+ sodium fluoride cation
LiF+ lithium fluoride cation
BeF- Beryllium monofluoride anion
MgF+ magnesium fluoride cation
BF- Boron monofluoride anion
BF+ Boron monofluoride cation
GaF+ Gallium monofluoride cation
GaCl+ Gallium monochloride cation
CF- carbon monofluoride anion
CF+ carbon monofluoride cation
SiF- silicon monofluoride anion
SiF+ silicon monofluoride cation
GeF+ Germanium monofluoride cation
GeCl+ Germanium monochloride cation
SiBr+ Silicon monobromide cation
NF- nitrogen monofluorine anion
NF+ nitrogen monofluoirde cation
NCl+ nitrogen monochloride cation
FO- flourine oxide anion
FO+ fluorine monoxide cation
ClO+ chlorine monoxide cation
ClO+ chlorine monoxide cation
SF+ sulfur monofluoride cation
SF+ sulfur monofluoride cation
SCl+ sulfur monochloride cation
BrO- Bromine monoxide anion
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 anion
Cl2+ chlorine diatomic cation
Br2- bromine diatomic anion
Br2+ bromine diatomic cation
HOCl+ hypochlorous acid cation
HOBr+ Hypobromous acid cation
F2H+ Fluorine, protonated
FHF- Hydrogen difluoride anion
ClFH+ Chlorine fluoride, F-protonated
FClH+ Chlorine fluoride, Cl-protonated
Cl2H+ Chlorine, 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
Ar2+ Argon diatomic cation
Li3+ Lithium trimer cation
CH3CHCH3+ Isopropyl cation
N3+ azide cation
N3+ azide cation
HN3+ Hydrazoic acid cation
HNNNH+ 1,2-Triazadienium
NH2NN+ hydrazoic acid, protonated
HCNCH2+ 2H-Azirine cation
HNCNH2+ diiminomethane, protonated
NH2CNH+ cyanamide, cn protonated
NH3CN+ cyanamide, amine protonated
C2H6N+ aziridine, protonated
Li2O+ dilithium oxide cation
BO2- Boron dioxide anion
N2O- Nitrous oxide anion
CO2- Carbon dioxide anion
CS2- Carbon disulfide anion
NO2+ Nitrogen dioxide cation
S3+ Sulfur trimer cation
SeO2+ Selenium dioxide cation
O3H+ protonated ozone
O3H+ protonated ozone
O3H+ protonated ozone
H2COO+ dioxymethyl cation
CH2COH+ ketene, protonated
C2H4O+ ethylene oxide cation
CH3CHO+ acetaldehyde cation
H2COCH2+ Methyl, (methyleneoxoniumyl)-
H2CONH2+ protonated formamide
NH2CHOH+ Formamide, O-protonated
CH3SCH3+ dimethyl sulfide cation
FCO+ Carbonyl fluoride cation
FOO+ Fluorine dioxide cation
OClO- Chlorine dioxide anion
PF2+ Phosphorus difluoride cation
SF2- sulfur difluoride anion
Br3- tribromide anion
CHF2+ difluoromethyl cation
CHFCl+ Chlorofluoromethyl cation
CHCl2+ dichloromethyl cation
HCCCN+ Cyanoacetylene cation
NO3- nitrate anion
SO3-- Sulfate dianion
CF2O+ Carbonic difluoride cation
BF3- Borane, trifluoro- anion
BF3+ boron trifluoride cation
BCl3+ Boron Trichloride cation
AsF3H+ Arsenic trifluoride, protonated