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Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach
[Image: see text] The SE100 database collecting accurate equilibrium geometries of medium size molecules obtained by the semiexperimental (SE) approach has been extended to species containing Br and I atoms. This has allowed the determination of accurate linear regressions between DFT and SE values...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10291548/ https://www.ncbi.nlm.nih.gov/pubmed/37285168 http://dx.doi.org/10.1021/acs.jpca.3c01617 |