Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study
We have computed a state-of-the-art benchmark potential energy surface (PES) for the archetypal oxidative addition of the ethane C-C bond to the palladium atom and have used this to evaluate the performance of 24 popular density functionals, covering LDA, GGA, meta-GGA, and hybrid density functional...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 26(2005), 10 vom: 30. Juli, Seite 1006-20 |
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| Weitere Verfasser: | , , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2005
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |