Performance of Density-Functional Tight-Binding in Comparison to Ab Initio and First-Principles Methods for Isomer Geometries and Energies of Glucose Epimers in Vacuo and Solution

[Image: see text] Density functional theory (DFT) is a widely used methodology for the computation of molecular and electronic structure, and we confirm that B3LYP and the high-level ab initio G3B3 method are in excellent agreement for the lowest-energy isomers of the 16 glucose epimers. Density-fun...

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Detalles Bibliográficos
Autores principales: Lee, Ka Hung, Schnupf, Udo, Sumpter, Bobby G., Irle, Stephan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6643604/
https://www.ncbi.nlm.nih.gov/pubmed/31458314
http://dx.doi.org/10.1021/acsomega.8b02213

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6643604/
https://www.ncbi.nlm.nih.gov/pubmed/31458314
http://dx.doi.org/10.1021/acsomega.8b02213

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