title: Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals.
abstract: Semilocal density functional theory predictions for the barrier heights of representative hydrogen transfer, heavy-atom transfer, and nucleophilic substitution reactions are significantly improved in non-self-consistent calculations using Hartree-Fock orbitals. Orbitals from hybrid calculations yield related improvements. These results provide insight into compensating for one-electron self-interaction error in semilocal density functional theory.
authors.affiliation: Department of Chemistry, Rice University, Houston, Texas 77005, USA. bjanesko@rice.edu
authors.forename: Benjamin G
authors.initials: BG
authors.lastname: Janesko
authors.forename: Gustavo E
authors.initials: GE
authors.lastname: Scuseria
mesh_terms: D008956:Models, Chemical; D008958:Models, Molecular; D011789:Quantum Theory