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Calculating bond dissociation energies of X−H (X=C, N, O, S) bonds of aromatic systems via density functional theory: a detailed comparison of methods

In this study, the performance of 17 different density functional theory functionals was compared for the calculation of the bond dissociation energy (BDE) values of X−H (X=C, N, O, S) bonds of aromatic compounds. The effect of the size of the basis set (expansions of 6-31(G)) was also assessed for...

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Detalles Bibliográficos
Autores principales: Trung, Nguyen Quang, Mechler, Adam, Hoa, Nguyen Thi, Vo, Quan V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9174704/
https://www.ncbi.nlm.nih.gov/pubmed/35706655
http://dx.doi.org/10.1098/rsos.220177