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Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins

[Image: see text] The role of valence and semicore correlation in differentially stabilizing the intermediate spin state of Fe(II)-porphyrins is analyzed. For CASSCF treatments of valence correlation, a (32,34) active space containing metal 3d, d′ orbitals and the entire π system of the porphyrin is...

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Detalles Bibliográficos
Autores principales:	Li Manni, Giovanni, Kats, Daniel, Tew, David P., Alavi, Ali
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2019
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6728061/ https://www.ncbi.nlm.nih.gov/pubmed/30681852 http://dx.doi.org/10.1021/acs.jctc.8b01277

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