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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society
2022
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| 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 |