National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

List of which calculations are completed at B3LYP /cc-pCVTZ

Ions
Species Name
H+ Hydrogen atom cation
LiH- lithium hydride anion
LiH+ lithium hydride cation
LiH+ lithium hydride cation
NaH+ sodium hydride cation
CH3- methyl anion
CH3+ methyl cation
H2S+ Hydrogen sulfide cation
H3S+ Sulfonium cation
HCl+ hydrogen chloride cation
H2Cl+ dihydrogen monochloride cation
H2Cl+ dihydrogen monochloride cation
CN- cyanide anion
NNH+ Dinitrogen monohydride cation
LiS+ Lithium sulfide cation
CO- carbon monoxide anion
CO+ carbon monoxide cation
H2S2+ hydrogen disulfide cation
H2CSH+ Thioformaldehyde, protonated
CH3SH+ Methanethiol cation
CH3SH2+ protonated methylsulfide
SiF+ silicon monofluoride cation
SF+ sulfur monofluoride cation
SCl+ sulfur monochloride cation
Cl2+ chlorine diatomic cation
N3- azide anion
S3+ Sulfur trimer cation
CS3-- Carbonotrithioate
SiF5- silicon pentafluoride anion