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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HOMO energies

Please enter the chemical formula

The HOMO (Highest Occupied Molecular Orbital) is the highest-energy orbital with one or two electrons. The next page will return the calculated HOMO energies in eV for the species you entered.

Rules for chemical formula

Species in the CCCBDB