Benchmark studies on the performance of DFT functionals for the analysis of unstable anions

JOSÉ LUIS BORIONI; MARCELO PUIATTI; ADRIANA B. PIERINI

Foz do Iguazu

Conferencia; 12th Latin American Conference on Physical Organic Chemistry (CLAFQO-12); 2013

In this work a set of 52 molecules, with negative experimental EAs, with different functional groupswas employed as a test set for their evaluation over 25 DFT functionals. Different functionals wereemployed: pure and hybrids, those with long-range corrections i.e. LC-BLYP, with the dispersioncorrections proposed by Grimme i.e. B3LYP-D, the new generation of double hybrid functionalssuch us B2-PLYP or the mPW2PLYP.The tendency to give unbound (non valence) or valence anions and the mean absolute deviationbetween the experimental and the theoretical EA were evaluated. The best results were obtainedwith the family of B3LYP functionals, and with B3PW91, PBE0 and M06.