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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IV.E.3.

Koopmans' Theorem Comparison of Ionization Energy for a set of species

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

Rules for chemical formula

Species in the CCCBDB

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.

Caution! Choosing a long list may take a long time to to load. For example: 150 species takes about a minute.