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
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
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 PBE1PBE /cc-pV(T+d)Z

Ions
Species Name
PH4+ phosphonium cation
H2S+ Hydrogen sulfide cation
H3S+ Sulfonium cation
HCl+ hydrogen chloride cation
H2Cl+ dihydrogen monochloride cation
HSO+ Sulfur Monoxide, S-protonated
SOH+ Sulfur Monoxide, protonated
H2S2+ hydrogen disulfide cation
H2CSH+ Thioformaldehyde, protonated
CH3SH2+ protonated methylsulfide
SiF+ silicon monofluoride cation
SF+ sulfur monofluoride cation
SCl+ sulfur monochloride cation
Cl2- chlorine diatomic anion
Cl2+ chlorine diatomic cation
S3+ Sulfur trimer cation
CS3-- Carbonotrithioate
SiF5- silicon pentafluoride anion
PF6- Hexafluorophosphate ion