National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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(T) /cc-pV(T+d)Z

Ions
Species Name
H+ Hydrogen atom cation
H2- hydrogen diatomic anion
He2+ helium diatomic cation
LiH- lithium hydride anion
LiH+ lithium hydride cation
NaH- sodium hydride anion
NaH+ sodium hydride cation
BeH- berylium monohydride anion
BeH+ beryllium monohydride cation
MgH- magnesium monohydride anion
MgH+ magnesium monohydride cation
BH- boron monohydride anion
BH+ boron monohydride cation
CH- methylidyne anion
CH+ Methylidyne cation
CH2- methylene anion
CH2+ methylene cation
CH3- methyl anion
NH- Imidogen anion
NH+ imidogen cation
NH2- amino anion
PH4+ phosphonium cation
OH- hydroxide anion
OH+ hydoxyl cation
OH+ hydoxyl cation
H2O- water anion
H2O+ water cation
H2S+ Hydrogen sulfide cation
H3O+ hydronium cation
H3S+ Sulfonium cation
HF- hydrogen fluoride anion
HF+ hydrogen fluoride cation
HCl+ hydrogen chloride cation
H2Cl+ dihydrogen monochloride cation
NeH+ neon hydrogen cation
Li2- lithium diatomic anion
NaLi- lithium sodium anion
NaLi+ lithium sodium cation
Na2- sodium diatomic anion
Na2+ sodium diatomic cation
Be2- Beryllium diatomic anion
Be2+ Beryllium diatomic cation
Mg2- magnesium diatomic anion
Mg2+ magnesium diatomic cation
B2- Boron diatomic anion
BC- boron monocarbide anion
C2- carbon diatomic anion
C2+ carbon diatomic cation
C2H2+ acetylene cation
BeN- Beryllium mononitride anion
BN- boron nitride anion
BN+ boron nitride cation
CN- cyanide anion
CN+ Cyano cation
N2- nitrogen diatomic anion
HCN+ hydrogen cyanide cation
CH2NH2+ methyleneamine cation
LiO+ lithium oxide cation
LiO+ lithium oxide cation
NaO+ sodium oxide cation
BeO- Beryllium monoxide anion
BeO+ Beryllium monoxide cation
MgO- magnesium oxide anion
MgO+ magnesium oxide cation
BO- boron monoxide anion
BO+ boron monoxide cation
CO- carbon monoxide anion
CO+ carbon monoxide cation
NO- nitric oxide anion
NO- nitric oxide anion
O2- oxygen diatomic anion
S2+ sulfur diatomic cation
HSO+ Sulfur Monoxide, S-protonated
SOH+ Sulfur Monoxide, protonated
H2CO+ formaldehyde cation
H2S2+ hydrogen disulfide cation
CH2OH+ hydroxymethyl cation
H2CSH+ Thioformaldehyde, protonated
CH3SH2+ protonated methylsulfide
NaF- sodium fluoride anion
NaF+ sodium fluoride cation
LiF- lithium fluoride anion
LiF+ lithium fluoride cation
BeF- Beryllium monofluoride anion
BeF+ Beryllium monofluoride cation
MgF- magnesium fluoride anion
MgF+ magnesium fluoride cation
BF- Boron monofluoride anion
BF+ Boron monofluoride cation
CF- carbon monofluoride anion
CF- carbon monofluoride anion
CF+ carbon monofluoride cation
SiF+ silicon monofluoride cation
NF- nitrogen monofluorine anion
NF+ nitrogen monofluoirde cation
FO- flourine oxide anion
FO+ fluorine monoxide cation
SF+ sulfur monofluoride cation
SCl+ sulfur monochloride cation
F2- flourine diatomic anion
F2+ flourine diatomic cation
Cl2- chlorine diatomic anion
Cl2+ chlorine diatomic cation
S3+ Sulfur trimer cation
CS3-- Carbonotrithioate
SiF5- silicon pentafluoride anion
PF6- Hexafluorophosphate ion