National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
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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Compare single point energy with optimization at higher level

This comparison is the energy difference between a calculation where the geometry was calculated at a lower level with a single point calculation at a higher level, versus the energy obtained when the geometry is optimized at a higher level.

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Rules for chemical formula

Species in the CCCBDB