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 CCSD=FULL /STO-3G

Ions
Species Name
Li+ Lithium atom cation
Na+ Sodium atom cation
Be+ Beryllium atom cation
Mg+ Magnesium atom cation
Al+ Aluminum atom cation
C+ Carbon atom cation
Si+ Silicon atom cation
N+ Nitrogen atom cation
Cl+ Chlorine atom cation