Revised M06 density functional for main-group and transition-metal chemistry

Kohn-Sham density functional theory (KS-DFT) has been widely utilized for applications in chemistry, condensed-matter physics, and materials science, but the accuracy of KS-DFT depends on the approximations to the exchange-correlation functional, and thus functional development is very important. The M06 and M06-2X functionals, which are hybrid metafunctionals, have been widely used due to their broad applicability. In this study, we present a hybrid metafunctional called revM06 that has broader accuracy than either M06 or M06-2X. As a result, the revM06 functional is well suited for a broad range of applications on main-group chemistry, transition-metal chemistry, and molecular structure prediction. The reoptimization takes advantage of the better databases and of our recently developed strategy for obtaining smoother functionals.