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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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| Veröffentlicht in: | J Chem Theory Comput |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
American
Chemical Society
2019
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| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6728061/ https://ncbi.nlm.nih.gov/pubmed/30681852 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b01277 |
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