National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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Basis Set Extrapolation (BSE) for bond lengths

The following page lists results for calculations using the Dunning-type basis sets cc-pVnZ and aug-cc-pVnZ where n is D, T, or Q.
Also listed the the extrapolation to infinite basis set using these results and an extrapolation of the form r exp(-E/n)

Select species

Enter formula

Rules for chemical formula

Species in the CCCBDB