Benchmarking Density Functionals on First Row Transition Metal Fluorides (ScF−MnF)

Abstract

In this work, we have assessed the performances of ten density functionals for the bond length, vibrational frequency and bond dissociation energy values of first row transition metal fluorides (TMFs). The selected density functionals are, TPSSh, B3LYP, B97, PBE0, ɷB97X, ɷB97X-D, M05, M05-2X, M06 and M06-2X respectively. The obtained results are in agreement with the previous experimental or theoretical results. From this study, it is found that the mean deviation in the metal-fluoride bond length is in the range of 0.01−0.06 Å and the mean deviation in the metal-fluoride bond energy is in the range of 0.16−0.74 eV. Based on this study, we suggest that the B3LYP, TPSSh, B97 and PBE0 functionals can produce good results for selected metal fluoride systems and will be recommended for the above systems.