National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XIIGeometries
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.F.1. (I.A.4.)

List of which calculations are completed at QCISD(TQ)=FULL /6-31+G**

Ions
Species Name
Li- Lithium atom anion
BeH2+ Beryllium dihydride cation
Al- Aluminum atom anion
Al+ Aluminum atom cation
Sc+ Scandium cation
GaH+ Gallium monohydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
C- Carbon atom anion
Si- Silicon atom anion
SiH+ silicon monohydride cation
GeH+ Germaniun monohyrdide cation
CH2- methylene anion
CH2+ methylene cation
CH2+ methylene cation
CH3- methyl anion
CH3+ methyl cation
SiH3+ Silyl cation
CH4- Methane anion
V+ Vanadium atom cation
As- Arsenic anion
As+ Arsenic cation
As+ Arsenic cation
NH2+ Amino cation
NH3- Ammonia anion
NH3+ ammonia cation
PH3+ Phosphine cation
NH4+ ammonium cation
PH4+ phosphonium cation
S- Sulfur atom anion
S+ Sulfur atom cation
OH- hydroxide anion
OH+ hydoxyl cation
HS- mercapto anion
HS+ sulfur monohydride cation
HSe+ selenium monohydride cation
H2O- water anion
H2O- water anion
H2O+ water cation
H2S+ Hydrogen sulfide cation
H3O+ hydronium cation
H3Se+ Hydrogen Selenide, protonated
F- Fluorine atom anion
F+ Fluorine atom cation
F+ Fluorine atom cation
Cl- Chlorine atom anion
Cl+ Chlorine atom cation
Cl+ Chlorine atom cation
HCl+ hydrogen chloride cation
H2Cl+ dihydrogen monochloride cation
H2Br+ protonated hydrogen bromide
Kr+ Krypton cation
ArH+ Argon hydride cation
KrH+ Protonated Krypton
Na2+ sodium diatomic cation
NaK+ Sodium Potassium diatomic cation
B2+ Boron diatomic cation
B2H6+ Diborane cation
C2+ carbon diatomic cation
C2H2+ acetylene cation
H2CC- vinylidene anion
C2H3- vinyl anion
C2H4- Ethylene anion
C2H4+ Ethylene cation
BeN+ Beryllium mononitride cation
BeN+ Beryllium mononitride cation
CN- cyanide anion
N2- nitrogen diatomic anion
HCN+ hydrogen cyanide cation
HNC+ hydrogen isocyanide cation
NNH+ Dinitrogen monohydride cation
N2H2+ trans-diazene cation
CH2NH+ Methanimine cation
CH2NH2+ methyleneamine cation
N2H4+ hydrazine cation
CH3NH2+ methyl amine cation
N2H7+ ammonia ammonium dimer
LiS+ Lithium sulfide cation
KO+ Potassium monoxide cation
CO- carbon monoxide anion
CO+ carbon monoxide cation
GeO+ Germanium monoxide cation
SiSe+ Silicon Monoselenide cation
NO- nitric oxide anion
NO+ nitric oxide cation
O2- oxygen diatomic anion
SO+ sulfur monoxide cation
COH+ Carbon Monoxide, protonated
HCO- formyl anion
HNO+ Nitrosyl hydride cation
NOH+ O-protonated nitric oxide
HO2+ Hydroperoxy cation
HSO+ Sulfur Monoxide, S-protonated
H2CO- formaldehyde anion
H2CO+ formaldehyde cation
H2S2+ hydrogen disulfide cation
CH3O+ Methoxy cation
NH2OH+ Hydroxylamine cation
CH3OH- Methyl alcohol anion
CH3OH- Methyl alcohol anion
CH3SH+ Methanethiol cation
MgF+ magnesium fluoride cation
GaF+ Gallium monofluoride cation
GaCl+ Gallium monochloride cation
SiF+ silicon monofluoride cation
F2- flourine diatomic anion
F2+ flourine diatomic cation
Cl2+ chlorine diatomic cation
LiNe+ Lithium Neon cation
Ne2+ Neon diatomic cation
Ar2+ Argon diatomic cation
Li3+ Lithium trimer cation
N3+ azide cation
N3+ azide cation
HNCNH2+ diiminomethane, protonated
N2O- Nitrous oxide anion
NO2+ Nitrogen dioxide cation
S3+ Sulfur trimer cation
HNNO+ Nitrous oxide, N-protonated
NNOH+ Nitrous Oxide, O-protonated
O3H+ protonated ozone
FCO+ Carbonyl fluoride cation
OClO- Chlorine dioxide anion
HFCO+ formyl fluoride cation
NH2COOH2+ Carbamic acid, O-protonated
PF6- Hexafluorophosphate ion