| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5417045 | Journal of Molecular Structure: THEOCHEM | 2010 | 9 Pages |
Abstract
The performance of a wide variety of DFT functionals was also investigated. Density functionals of the different classes, namely, meta-generalized gradient approximation (meta-GGA), hybrid-GGA and hybrid-meta-GGA density functionals were tested. The DFT results were compared with high-level ab initio calculations carried out at the MP2, MP3, MP4 and QCISD(T) levels of theory.
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Physical and Theoretical Chemistry
Authors
Natércia F. Brás, Maria J. Ramos, Pedro A. Fernandes,