In this study, the bond dissociation energy (BDE) values of X-H (X = C, N, O, S) bonds of aromatic compounds were computed by using 17 different DFT functionals, namely M08-HX, M06-2X, M05-2X, M06, M05, BMK, MPW1B95, B1B95, B98, B97-2, LC-wPBE, B3LYP, cam-B3LYP, B2PLYP, MPWB1K, BB1K, BB95, within the basis set range 6-31G(d), 6-31+G(d), 6-31+G(d,p), 6-311G(d,p) and 6-311++G(d,p). The results show that the 6-31G(d) is the most convenient basis set to perform the BDE calculations with sufficient accuracy compared to the relevant experimental BDEs. The M06-2X, M05-2X, and M08-HX functionals gave highly accurate BDE values (with the average mean unsigned error MUE = 1.2-1.5 kcal/mol), performing better than the other functionals. The results suggest that the M06-2X, M05-2X, and M08-HX density functionals in the combined DFT/6-311+G(3df,2p)//B3LYP/6-31G(d) model chemistry offer the best method for calculating BDEs of ArX-H (X = C, N, O, S) bonds.

The dataset was collected during the Gaussian 16 suite of programs at The University of Danang - University of Technology and Education, Vietnam, and La Trobe University, Australia. In this approach, the geometry is optimized, and zero-point energy corrections are calculated with the same model chemistry for all compounds, followed by single-point calculations of BDE values with a range of model chemistries. Consistently, geometry optimizations and frequency calculations were first carried out using B3LYP functional with the 6-31G(d) basis set that was shown before to be the best for this task. Then the single-point energies were calculated using 17 different functionals and the 6-311+G(3df,2p) basis set, followed by comparing calculated and experimental BDE values.

The data here contains all relevant necessary data to reproduce all results in the paper.