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Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations
[Image: see text] The relative stability of the singlet, triplet, and quintet spin states of iron(II) porphyrin (FeP) represents a challenging problem for electronic structure methods. While it is currently accepted that the ground state is a triplet, multiconfigurational wave function-based methods...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9996833/ https://www.ncbi.nlm.nih.gov/pubmed/36579972 http://dx.doi.org/10.1021/acs.jctc.2c01093 |