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Density functional localized orbital corrections for transition metals
This paper describes the development of the B3LYP localized orbital correction model which improves the accuracy of the B3LYP thermochemical predictions for compounds containing transition metals. The development of this model employs a large data set containing 36 experimental atomic energies and 7...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2008
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2673190/ https://ncbi.nlm.nih.gov/pubmed/19045248 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2974101 |
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