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Benchmarking Magnetizabilities with Recent Density Functionals
[Image: see text] We have assessed the accuracy of the magnetic properties of a set of 51 density functional approximations, including both recently published and already established functionals. The accuracy assessment considers a series of 27 small molecules and is based on comparing the predicted...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8023670/ https://www.ncbi.nlm.nih.gov/pubmed/33599491 http://dx.doi.org/10.1021/acs.jctc.0c01190 |