| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383540 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠Condensed Fukui functions and dual descriptor for a set of organic molecules. ⺠No correlation between finite difference approach and Koopmans approximation. ⺠Good correlation between Bader's and Hirschfeld's condensed values. ⺠Pathological differences found for diffuse f+. ⺠Larger span of Bader's values fostering the use of QTAIM in reactivity studies.
Related Topics
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Physical and Theoretical Chemistry
Authors
François Zielinski, Vincent Tognetti, Laurent Joubert,