Li Jin-Feng, Wang Jia-Hui, Yin Bing
College of Chemistry and Chemical Engineering, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yan'an University, Yan'an 716000, People's Republic of China.
Lab of Theoretical Molecular Magnetism (LTMM), College of Chemistry and Materials Science, Northwest University, Xi'an 710127, China.
J Chem Phys. 2022 May 14;156(18):184303. doi: 10.1063/5.0089672.
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 [MgX] and [MgX] (X = F, Cl). Range-separated hybrid functionals ωB97M-V, ωB97X-D3(BJ), ωB97XD, ωB97X, 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).
我们对由有机分子（如乙烯、乙烷和苯）以及由[MgX]和[MgX]（X = F、Cl）产生的超卤素取代基组成的22种复合结构进行了一项系统的密度泛函理论研究，其中包括17种交换相关泛函。经证实，范围分离的杂化泛函ωB97M-V、ωB97X-D3(BJ)、ωB97XD、ωB97X和CAM-B3LYP，以及双杂化泛函B2PLYP和DSD-PBEP86-D3(BJ)，能够提供可靠的结果，其准确性接近耦合簇单双三重[CCSD(T)]水平。密度泛函理论计算的基组效应通常适中，在大多数情况下，三重ζ质量（如Def2-TZVP）就足够了。此外，HF和MP2方法的平均值，即(MP2 + HF)/2，也与CCSD(T)的平均值非常接近。
