Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates, with formula [Fe(L)[MII(CN)4]]], M=Pt, Pd and Ni
This dataset supports the study of the guess-dependent properties of 3D Hofmann-type FeII spin-crossover (SCO) metal-organic frameworks. The dataset corresponds to the Supporting Information file, published with the ccorrespoinding article, that contains the optimized geometries of the MOFs, for the...
| Autores: | , , |
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| Tipo de recurso: | conjunto de datos |
| Fecha de publicación: | 2025 |
| País: | España |
| Institución: | Universidad de Sevilla (US) |
| Repositorio: | idUS. Depósito de Investigación de la Universidad de Sevilla |
| OAI Identifier: | oai:idus.us.es:11441/175861 |
| Acceso en línea: | https://hdl.handle.net/11441/175861 https://doi.org/10.12795/11441/175861 |
| Access Level: | acceso abierto |
| Palabra clave: | MOFs Fe(II) spin-crossover Guess-dependent properties DFT calculations VASP calculations |
| Sumario: | This dataset supports the study of the guess-dependent properties of 3D Hofmann-type FeII spin-crossover (SCO) metal-organic frameworks. The dataset corresponds to the Supporting Information file, published with the ccorrespoinding article, that contains the optimized geometries of the MOFs, for the three magnetic states of the Fe centers, and the three different transition metal centers, Ni, Pd and Pt. |
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