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 QCISD(TQ) /daug-cc-pVTZ

Ions
Species Name
Al- Aluminum atom anion
Si- Silicon atom anion
CH2- methylene anion
SiH5+ Silane, protonated
As- Arsenic anion
As+ Arsenic cation
PH3+ Phosphine cation
OH+ hydoxyl cation
H2O- water anion
H2O- water anion
ArH+ Argon hydride cation
Na2- sodium diatomic anion
C2H2+ acetylene cation
HNC+ hydrogen isocyanide cation
NNH+ Dinitrogen monohydride cation
CH2NH+ Methanimine cation
CO- carbon monoxide anion
CO+ carbon monoxide cation
SiSe+ Silicon Monoselenide cation
NO- nitric oxide anion
SO+ sulfur monoxide cation
HNO+ Nitrosyl hydride cation
HSO+ Sulfur Monoxide, S-protonated
SOH+ Sulfur Monoxide, protonated
H2CO+ formaldehyde cation
F2+ flourine diatomic cation
Cl2+ chlorine diatomic cation
HOCl+ hypochlorous acid cation
ClFH+ Chlorine fluoride, F-protonated
FClH+ Chlorine fluoride, Cl-protonated