Pure and Hybrid SCAN, rSCAN, and r(2)SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?

Using the large and chemically diverse GMTKN55 dataset, we have tested the performance of pure and hybrid KS-DFT and HF-DFT functionals constructed from three variants of the SCAN meta-GGA exchange-correlation functional: original SCAN, rSCAN, and r(2)SCAN. Without any dispersion correction involved...

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Detalles Bibliográficos
Autores principales: Santra, Golokesh, Martin, Jan M. L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8746565/
https://www.ncbi.nlm.nih.gov/pubmed/35011372
http://dx.doi.org/10.3390/molecules27010141

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8746565/
https://www.ncbi.nlm.nih.gov/pubmed/35011372
http://dx.doi.org/10.3390/molecules27010141

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