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(Reference retrieved automatically from SciELO through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Author(s):
Leonardo Viana das Chagas Lima [1] ; Nelson Henrique Morgon [2]
Total Authors: 2
Affiliation:
[1] Universidade Estadual de Campinas. Instituto de Química - Brasil
[2] Universidade Estadual de Campinas. Instituto de Química - Brasil
Total Affiliations: 2
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