ANÁLISE GRÁFICA DO DESEMPENHO DE MÉTODOS COMPUTACIONAIS NO ESTUDO DE PROPRIEDADES TERMOQUÍMICAS

Abstract

GRAPHICAL ANALYSIS OF THE COMPUTATIONAL METHODS PERFORMANCE IN THE STUDY OF THERMOCHEMICAL PROPERTIES. In this manuscript we have evaluated the computational methods performance in the calculation of thermochemical properties using graphical analysis. The analysis was carried out in a set of 74 organic molecules considering the following thermochemical proper- ties: standard enthalpy of formation, ionization energy and electron and proton affinities. The evaluated methodologies were: G3, G3MP2, G3B3, G3MP2B3, G4 and G4MP2, and the exchange-correlation func- tionals: SOGGA11, RevTPSS, B3LYP, PBE0, B98, M06-2X, BMK and HSE06. Larger basis function sets (G3LargeXP) were employed with these functionals. It was observed that Gaussian-4 theory using reduced order perturbation theory (G4MP2) offered the best relationships between accuracy and computational cost.