GRAPHICAL ANALYSIS OF THE COMPUTATIONAL METHODS PERFORMANCE IN THE STUDY OF THERMOCHEMICAL PROPERTIES

Author(s)

Leonardo Viana das Chagas Lima ^[1] ; Nelson Henrique Morgon ^[2]

Affiliation

^[1] Universidade Estadual de Campinas. Instituto de Química - Brasil

^[2] Universidade Estadual de Campinas. Instituto de Química - Brasil

• Document type: Journal article
• Source: Química Nova; v. 43, n. 3, p. 291-299, 2020-06-01.

Abstract

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 properties: 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. (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 19/12294-5 - Theoretical calculations of electronic spectra (UV-Vis, fluorescence and circular dichroism) of molecules of pharmacological and applied interest
• Grantee: Nelson Henrique Morgon
• Support Opportunities: Regular Research Grants