PUIATTI MARCELO
Congresos y reuniones científicas
Título:
Benchmark studies on the performance of DFT functionals for the analysis of unstable anions
Autor/es:
JOSÉ LUIS BORIONI; MARCELO PUIATTI; ADRIANA B. PIERINI
Lugar:
Foz do Iguazu
Reunión:
Conferencia; 12th Latin American Conference on Physical Organic Chemistry (CLAFQO-12); 2013
Resumen:
In this work a set of 52 molecules, with negative experimental EAs, with different functional groups
was employed as a test set for their evaluation over 25 DFT functionals. Different functionals were
employed: pure and hybrids, those with long-range corrections i.e. LC-BLYP, with the dispersion
corrections proposed by Grimme i.e. B3LYP-D, the new generation of double hybrid functionals
such us B2-PLYP or the mPW2PLYP.
The tendency to give unbound (non valence) or valence anions and the mean absolute deviation
between the experimental and the theoretical EA were evaluated. The best results were obtained
with the family of B3LYP functionals, and with B3PW91, PBE0 and M06.
was employed as a test set for their evaluation over 25 DFT functionals. Different functionals were
employed: pure and hybrids, those with long-range corrections i.e. LC-BLYP, with the dispersion
corrections proposed by Grimme i.e. B3LYP-D, the new generation of double hybrid functionals
such us B2-PLYP or the mPW2PLYP.
The tendency to give unbound (non valence) or valence anions and the mean absolute deviation
between the experimental and the theoretical EA were evaluated. The best results were obtained
with the family of B3LYP functionals, and with B3PW91, PBE0 and M06.
