Comparison of the Performance of Density Functional Methods for the Description of Spin States and Binding Energies of Porphyrins

This work analyzes the performance of 250 electronic structure theory methods (including 240 density functional approximations) for the description of spin states and the binding properties of iron, manganese, and cobalt porphyrins. The assessment employs the Por21 database of high-level computation...

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Detalles Bibliográficos
Autores principales: Morgante, Pierpaolo, Peverati, Roberto
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10146789/
https://www.ncbi.nlm.nih.gov/pubmed/37110720
http://dx.doi.org/10.3390/molecules28083487

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10146789/
https://www.ncbi.nlm.nih.gov/pubmed/37110720
http://dx.doi.org/10.3390/molecules28083487

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