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.

Bibliographic Details
Authors: Jiménez Calzado, Carmen, Arias Olivares, Nelson David, Sánchez de Armas, María Rocío
Format: conjunto de datos
Publication Date:2025
Country:España
Institution:Universidad de Sevilla (US)
Repository:idUS. Depósito de Investigación de la Universidad de Sevilla
OAI Identifier:oai:idus.us.es:11441/175860
Online Access:https://hdl.handle.net/11441/175860
https://doi.org/10.12795/11441/175860
Access Level:Open access
Keyword:MOFs
Fe(II) spin-crossover
Guess-dependent properties
DFT calculations
VASP calculations
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spelling Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathratesJiménez Calzado, CarmenArias Olivares, Nelson DavidSánchez de Armas, María RocíoMOFsFe(II) spin-crossoverGuess-dependent propertiesDFT calculationsVASP calculationsThis 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.Química FísicaFQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y EléctricasJunta de AndalucíaEuropean Union (UE)Jiménez Calzado, Carmen2025info:eu-repo/semantics/datasetDatasettext/plainapplication/zipapplication/pdftext/plainhttps://hdl.handle.net/11441/175860https://doi.org/10.12795/11441/175860reponame:idUS. Depósito de Investigación de la Universidad de Sevillainstname:Universidad de Sevilla (US)InglésSánchez de Armas, M.R., Arias Olivares, N.D. y Jiménez Calzado, C. (2023). Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks. Materials Today Chemistry, 30, 101489. https://doi.org/10.1016/j.mtchem.2023.101489.US1380922info:eu-repo/semantics/openAccessoai:idus.us.es:11441/1758602026-06-17T12:51:07Z
dc.title.none.fl_str_mv Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates
title Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates
spellingShingle Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates
Jiménez Calzado, Carmen
MOFs
Fe(II) spin-crossover
Guess-dependent properties
DFT calculations
VASP calculations
title_short Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates
title_full Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates
title_fullStr Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates
title_full_unstemmed Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates
title_sort Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates
dc.creator.none.fl_str_mv Jiménez Calzado, Carmen
Arias Olivares, Nelson David
Sánchez de Armas, María Rocío
author Jiménez Calzado, Carmen
author_facet Jiménez Calzado, Carmen
Arias Olivares, Nelson David
Sánchez de Armas, María Rocío
author_role author
author2 Arias Olivares, Nelson David
Sánchez de Armas, María Rocío
author2_role author
author
dc.contributor.none.fl_str_mv Química Física
FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
Junta de Andalucía
European Union (UE)
Jiménez Calzado, Carmen
dc.subject.none.fl_str_mv MOFs
Fe(II) spin-crossover
Guess-dependent properties
DFT calculations
VASP calculations
topic MOFs
Fe(II) spin-crossover
Guess-dependent properties
DFT calculations
VASP calculations
description 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.
publishDate 2025
dc.date.none.fl_str_mv 2025
dc.type.none.fl_str_mv info:eu-repo/semantics/dataset
Dataset
format dataset
dc.identifier.none.fl_str_mv https://hdl.handle.net/11441/175860
https://doi.org/10.12795/11441/175860
url https://hdl.handle.net/11441/175860
https://doi.org/10.12795/11441/175860
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Sánchez de Armas, M.R., Arias Olivares, N.D. y Jiménez Calzado, C. (2023). Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks. Materials Today Chemistry, 30, 101489. https://doi.org/10.1016/j.mtchem.2023.101489.
US1380922
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/plain
application/zip
application/pdf
text/plain
dc.source.none.fl_str_mv reponame:idUS. Depósito de Investigación de la Universidad de Sevilla
instname:Universidad de Sevilla (US)
instname_str Universidad de Sevilla (US)
reponame_str idUS. Depósito de Investigación de la Universidad de Sevilla
collection idUS. Depósito de Investigación de la Universidad de Sevilla
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,81155

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