Accuracy Meets Feasibility for the Structures and Rotational Constants of the Molecular Bricks of Life: A Joint Venture of DFT and Wave-Function Methods

[Image: see text] A fully unsupervised computational protocol is proposed with the aim of obtaining reliable structural properties for molecular bricks of life in the gas phase. The results of the new composite scheme approach spectroscopic accuracy at a moderate cost without any empirical parameter...

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Detalles Bibliográficos
Autor principal: Barone, Vincenzo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10316392/
https://www.ncbi.nlm.nih.gov/pubmed/37342967
http://dx.doi.org/10.1021/acs.jpclett.3c01380

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10316392/
https://www.ncbi.nlm.nih.gov/pubmed/37342967
http://dx.doi.org/10.1021/acs.jpclett.3c01380

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