National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release
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.G.8.

Molecules sorted by size as determined by <r2> from HF/6-31G* calculation

Select one or more species by entering a chemical formula.
or choose by chemical groups.

Entering a formula will return all species with the same empirical formula. The characters * and ? can be used to indicate (0 or more) or (1 or more). For example C2H*F? will return all species with two C, zero or more H and one or more F and no other elements. A list of species that match the formula criteria is returned and one or more may be selected.

Going to the group selection page allows the selection of molecules with certain chemical groups, such as C=O bonds or NH2 groups. A list of species that match the group criteria is returned and one or more may be selected.