title: Computing reliable energetics for conjugate addition reactions.
abstract: The performance of various density functionals along with second-order perturbation treatments has been tested for a set of conjugate addition reactions relevant to stereoselective organocatalysis. It is shown that B3LYP predictions seriously underestimate the reaction energies, whereas two newly designed functionals (M05-2X and M06-2X) and the SCS-MP2 method provide very accurate data. These new methods represent promising alternative approaches in future mechanistic studies.
authors.affiliation: Institute of Structural Chemistry, Chemical Research Center of the Hungarian Academy of Sciences, Pusztaszeri út 59-67, H-1025 Budapest, Hungary.
authors.forename: Tibor András
authors.initials: TA
authors.lastname: Rokob
authors.forename: Andrea
authors.initials: A
authors.lastname: Hamza
authors.forename: Imre
authors.initials: I
authors.lastname: Pápai