Assessment of DFT Functionals in Predicting Bond Length and Atomization Energy of Catalytically Important Metal Dimers

In the present investigation, the results of extensive benchmarking study of density functional theory (DFT) methods on some catalytically important metal dimers have been reported. The calculations were carried out on Al2, Ti2, V2, Cr2, Mn2, Fe2, Co2, Ni2, Cu2, and Zn2 using DFT functionals such as GGA, meta GGA, hybrid meta GGA along with recently developed Minnesota functionals. The bond length, vibrational frequency, and atomization energy have been calculated for the above studied metal dimers. In order to understand the difference in the performanceof the selected DFT functionals, direct comparison has been made between theoretical and experimental results. Our calculations have shown that, the Minnesota DFT functionals provide better results than other studied functionals. In particular, M06-L functional can be a good choice for the calculations of structural and vibrational frequencies of metal dimers. In the case of atomization energy, MN12-SX show better performance than other studied DFT functionals.