Cargando...
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...
Guardado en:
| Publicado en: | J Chem Theory Comput |
|---|---|
| Autores principales: | , , , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
American
Chemical Society
2020
|
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7310951/ https://ncbi.nlm.nih.gov/pubmed/32196337 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b01109 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|