Affiliation:
1. College of Chemistry and Chemical Engineering, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yan’an University, Yan’an 716000, People’s Republic of China
2. Lab of Theoretical Molecular Magnetism (LTMM), College of Chemistry and Materials Science, Northwest University, Xi’an 710127, China
Abstract
A systematic density functional theory study, including 17 exchange–correlation functionals, was performed on 22 composite structures consisting of organic molecules, e.g., ethylene, ethane, and benzene, and superhalogen substitutions arising from [MgX3]− and [Mg2X5]− (X = F, Cl). Range-separated hybrid functionals [Formula: see text]B97M-V, [Formula: see text]B97X-D3(BJ), [Formula: see text]B97XD, [Formula: see text]B97X, and CAM-B3LYP, as well as double-hybrid functionals B2PLYP and DSD-PBEP86-D3(BJ), are verified to provide reliable results with accuracy approaching that at the coupled-cluster single double triple [CCSD(T)] level. The basis set effect of density functional theory calculation is usually moderate, and triple-ξ quality, e.g., Def2-TZVP, is enough in most cases. In addition, the average values from HF and MP2 method, indicated as (MP2 + HF)/2, are also quite close to those of CCSD(T).
Funder
National Natural Science Foundation of China - State Grid Corporation Joint Fund for Smart Grid
Natural Science Foundation of Shaanxi Provincial Department of Education
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Cited by
4 articles.
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