Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry

Nowadays, many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share of these quantum‐chemical calculations applies density functional theory (DFT) evaluated in atomic‐orbital bas...

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Detalles Bibliográficos
Autores principales: Bursch, Markus, Mewes, Jan‐Michael, Hansen, Andreas, Grimme, Stefan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
Materias:
Scientific Perspectives
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9826355/
https://www.ncbi.nlm.nih.gov/pubmed/36103607
http://dx.doi.org/10.1002/anie.202205735

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9826355/
https://www.ncbi.nlm.nih.gov/pubmed/36103607
http://dx.doi.org/10.1002/anie.202205735

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