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Localized orbital corrections for the calculation of barrier heights in density functional theory
This work describes the extension of a previously reported empirical localized orbital correction model for density functional theory (DFT-LOC) for atomization energies, ionization potentials, electron affinities, and reaction enthalpies to the correction of barrier heights for chemical reactions of...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2808043/ https://ncbi.nlm.nih.gov/pubmed/20161583 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct9003965 |
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