title: Significant van der Waals Effects in Transition Metal Complexes.
abstract: There is, in general, very good experience using hybrid DFT to study mechanisms of enzyme reactions containing transition metals. For redox reactions, the B3LYP* functional, which has 15% exact exchange, has been shown to be particularly accurate. Still, there are some cases which have turned out to be quite difficult with large errors. In the present study, the effects of van der Waals interaction have been investigated for these cases, using the empirical formula of Grimme. The results are encouraging.
authors.affiliation: Department of Physics, ALBA NOVA and Department of Biochemistry and Biophysics, Arrhenius Laboratory, Stockholm University, SE-106 91, Stockholm, Sweden, and School of Science, Beijing Institute of Technology, Beijing 100081, P.R. China.
authors.forename: Per E M
authors.initials: PE
authors.lastname: Siegbahn
authors.affiliation: Department of Physics, ALBA NOVA and Department of Biochemistry and Biophysics, Arrhenius Laboratory, Stockholm University, SE-106 91, Stockholm, Sweden, and School of Science, Beijing Institute of Technology, Beijing 100081, P.R. China.
authors.forename: Margareta R A
authors.initials: MR
authors.lastname: Blomberg
authors.affiliation: Department of Physics, ALBA NOVA and Department of Biochemistry and Biophysics, Arrhenius Laboratory, Stockholm University, SE-106 91, Stockholm, Sweden, and School of Science, Beijing Institute of Technology, Beijing 100081, P.R. China.
authors.forename: Shi-Lu
authors.initials: SL
authors.lastname: Chen