GRAPHICAL ANALYSIS OF THE COMPUTATIONAL METHODS PERFORMANCE IN THE STUDY OF THERMOCHEMICAL PROPERTIES
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https://scielo.figshare.com/articles/dataset/GRAPHICAL_ANALYSIS_OF_THE_COMPUTATIONAL_METHODS_PERFORMANCE_IN_THE_STUDY_OF_THERMOCHEMICAL_PROPERTIES/14278834/1
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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.
提供机构：
SciELO journals
创建时间：
2021-03-24
