Revised M06 density functional for main-group and transition-metal chemistry - Wang, Ying; Verma, Pragya; Jin, Xinsheng; Truhlar, Donald G.; He, Xiao (Proceedings of the National Academy of Sciences - PNAS, 2018)
Keywords: bond energies; Bond strength; Chemical bonds; chemical reaction barriers; Density; density functional theory; Dimers; electronic structure; Electrons; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Isomerization; Metals; Molecules; Organic chemistry; Physical chemistry; Physical Sciences; Rare gases; Test sets; thermochemistry; Transition metals; chemical reaction barriers; bond energies; thermochemistry; density functional theory; electronic structure