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A GGA+U approach to effective electronic correlations in thiolate-ligated iron-oxo (IV) porphyrin
High-valent oxo-metal complexes exhibit correlated electronic behavior on dense, low-lying electronic state manifolds, presenting challenging systems for electronic structure methods. Among these species, the iron-oxo (IV) porphyrin denoted Compound I occupies a privileged position, serving a broad...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2012
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3470609/ https://ncbi.nlm.nih.gov/pubmed/23020335 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4755290 |
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