Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions.

Among the computationally efficient semilocal density functionals for the exchange-correlation energy, meta-generalized-gradient approximations (meta-GGAs) are potentially the most accurate. Here, we assess the performance of three new meta-GGAs (revised Tao-Perdew-Staroverov-Scuseria or revTPSS, regularized revTPSS or regTPSS, and meta-GGA made simple or MGGA_MS), within and beyond their "comfort zones," on Grimme's big test set of main-group molecular energetics (thermochemistry, kinetics, and noncovalent interactions). We compare them against the standard Perdew-Burke-Ernzerhof (PBE) GGA, TPSS, and Minnesota M06L meta-GGAs, and Becke-3-Lee-Yang-Parr (B3LYP) hybrid of GGA with exact exchange.