Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates
This dataset supports the study of the guess-dependent properties of 3D Hofmann-type FeII spin-crossover (SCO) metal-organic frameworks. The dataset contains the optimized geometries of the MOFs, for the three magnetic states of the Fe centers.
| 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:11441/175860 |
| Acceso en línea: | https://hdl.handle.net/11441/175860 https://doi.org/10.12795/11441/175860 |
| 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 contains the optimized geometries of the MOFs, for the three magnetic states of the Fe centers. |
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