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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2021
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| 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 |