title: Reaction barrier heights from an exact-exchange-based density-functional correlation model.
abstract: A recent exact-exchange-based density-functional model of nondynamical and dynamical correlation [A.D. Becke, J. Chem. Phys. 122, 064101 (2005)] is tested on 70 barrier heights for a variety of reaction types: hydrogen transfer reactions, heavy-atom transfer reactions, nucleophilic substitutions, association reactions, and unimolecular rearrangements, including both even- and odd-electron systems. The mean absolute error with respect to accurate reference data is 1.4 kcal/mol. This is achieved without any refitting of the parameters of the model to the barrier height data.
authors.affiliation: Department of Chemistry, Queen's University, Kingston, Ontario, Canada.
authors.forename: Ross M
authors.initials: RM
authors.lastname: Dickson
authors.forename: Axel D
authors.initials: AD
authors.lastname: Becke