We report the results of a benchmarking study on generalized gradient approximation (GGA), meta-GGA, hybrid GGA, and hybrid meta-GGA density functional theory (DFT) methods for 3d transition metal mononitrides (3d-TMNs). The selected DFT functionals are, B97-D, BLYP, BP91, MPW91, PBE96, PW91,M06-L, B3LYP, B97, BHandH, PBE0, M05, M05-2X, M06, M06-2X, M06-HF and TPSSh. The performances of these DFT functionals are assessed by calculating the bond distance, harmonic vibrational frequency and atomization energy of 3d-TMNs. The results are compared with the available experimental and high-level ab initio results. The calculated results show that MPW91, M06-L, and B3LYP functionals provide better results than the other functionals that are taken in this study. In general, the functionals with significant Hartree–Fock exchange show poor performance in most of the 3d-TMNs. Hence, these functionals are not recommended for the studies of structure and energetics in 3d-TMNs.
Volume 134, 2022
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