Double-hybrid functionals for thermochemical kinetics.
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.
Tarnopolsky
Alex
A
Karton
Amir
A
Sertchook
Rotem
R
Vuzman
Dana
D
Martin
Jan M L
JM