TITLE

Calculation of ionization energies, electron affinities, electronegativities, and hardnesses

AUTHOR(S)
De Proft, Frank; Geerlings, Paul
PUB. DATE
February 1997
SOURCE
Journal of Chemical Physics;2/22/1997, Vol. 106 Issue 8, p3270
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Discusses the testing of the performance of two exact exchange methods in the calculation of ionization energies, electron affinities, electronegativities and hardnesses using Dunning's correlation consistent basis sets. Comparison of experiments and other density functional methods; Working equations for electronegativity and chemical hardness.
ACCESSION #
4292531

 

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