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

• Published in: Proceedings of the National Academy of Sciences - PNAS Vol. 115; no. 41; pp. 10257 - 10262
• Main Authors: Wang, Ying, Verma, Pragya, Jin, Xinsheng, Truhlar, Donald G., He, Xiao
• Format: Journal Article
• Language: English
• Published: United States National Academy of Sciences 09.10.2018; National Academy of Sciences, Washington, DC (United States)
• Subjects: 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

We present a hybrid metageneralized-gradient-approximation functional, revM06, which is based on adding Hartree–Fock exchange to the revM06-L functional form. Compared with the original M06 suite of density functionals, the resulting revM06 functional has significantly improved across-the-board accu...