Double-Hybrid Functionals for Thermochemical Kinetics
Abstract

We propose two new double-hybrid functionals, denoted B2K-PLYP and mPW2K-PLYP, which yield thermochemical performance comparable to existing double-hybrid functionals but offer superior performance for barrier heights of various kinds. We show that the new functionals yield excellent performance for all of the following: (a) main-group thermochemistry; (b) main-group thermochemical kinetics; (c) late transition metal reactions. In addition, B2K-PLYP performs well for weak interactions.
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On sabbatical from: Department of Organic Chemistry, Weizmann Institute of Science, IL-76100 Reovot, Israel. Electronic address: [email protected] weizmann.ac.il.
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