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Double-hybrid functionals for thermochemical kinetics |
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| Authors: | Tarnopolsky Alex Karton Amir Sertchook Rotem Vuzman Dana Martin Jan M L |
| 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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