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 functionals and 12 other functionals
نویسندگان
چکیده
منابع مشابه
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 exchangecorrelation functionals, called M06 and M06-2X. The M06 functional is parametrized including both transition metals and nonmetals, whereas the M06-2X functional is a highnonlocality functional with double the amount of nonlocal exchange (2X), and it is parametrized only for nonmetals.The functionals, alongwith the previously publishedM06-L local functional...
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ژورنال
عنوان ژورنال: Theoretical Chemistry Accounts
سال: 2008
ISSN: 1432-881X,1432-2234
DOI: 10.1007/s00214-007-0401-8