The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

We present two new hybrid meta exchange- correlation functionals, called M06 and M06-2X. The M06 functional is parametrized including both transition metals and nonmetals, whereas the M06-2X functional is a high-nonlocality functional with double the amount of nonlocal exchange (2X), and it is parametrized only for nonmetals.The functionals, along with the previously published M06-L local functional and the M06-HF full-Hartree–Fock functionals, constitute the M06 suite of complementary functionals. We assess these four functionals by comparing their performance to that of 12 other functionals and Hartree–Fock theory for 403 energetic data in 29 diverse databases, including ten databases for thermochemistry,…

• NS
  National Science Foundation
• UD
  U.S. Department of Energy

  Awards: FG02-86ER13579, DE-FG02-86ER13579, DE-FG02-, DE-FG02
• OO
  Office of Naval Research

  Award: N00014
• DO
  Division of Chemistry
• BE
  Basic Energy Sciences

  Awards: DE-FG02-86ER13579, DE-FG02