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...

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Detalles Bibliográficos
Autores principales: Barone, Vincenzo, Ceselin, Giorgia, Lazzari, Federico, Tasinato, Nicola
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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