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Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics
[Image: see text] In this work, a detailed study of spin-state splittings in three spin crossover model compounds with DLPNO-CCSD(T) is presented. The performance in comparison to canonical CCSD(T) is assessed in detail. It was found that spin-state splittings with chemical accuracy, compared to the...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7310951/ https://www.ncbi.nlm.nih.gov/pubmed/32196337 http://dx.doi.org/10.1021/acs.jctc.9b01109 |