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Updated: Sep 23, 2025
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Assessment of XC functionals for the study of organic molecules with superhalogen substitution. A systematic
Jin-Feng Li1, Jia-Hui Wang1, Bing Yin2
1College of Chemistry and Chemical Engineering, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yan'an University, Yan'an 716000, People's Republic of 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 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).
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