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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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| Publicat a: | ACS Omega |
|---|---|
| Autors principals: | , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American Chemical Society
2018
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| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6643604/ https://ncbi.nlm.nih.gov/pubmed/31458314 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.8b02213 |
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