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

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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Bibliographic Details
Main Authors: Nguyen Quang Trung, Adam Mechler, Nguyen Thi Hoa, Quan V. Vo
Format: Article
Language:English
Published: The Royal Society 2022-06-01
Series:Royal Society Open Science
Subjects:
DFT
functional
bond dissociation energy
aromatic compounds
M06-2X
M08-HX
Online Access:https://royalsocietypublishing.org/doi/10.1098/rsos.220177

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