【摘 要】
：
A benchmark DFT study of 17 XC functionals were performed on different types of superhalogens1,2 with high-level CCSD(T)results as the reference.3 The super
【机 构】
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MOE Key Laboratory of Synthetic and Natural Functional Molecule Chemistry,College of Chemistry and M
论文部分内容阅读
A benchmark DFT study of 17 XC functionals were performed on different types of superhalogens1,2 with high-level CCSD(T)results as the reference.3 The superhalogens selected here cover the ranges from mononuclear to polynuclear structures and from structures with halogen-atom ligands to those with non-halogen ligands,e.g.[MgX3]-,[Mg2X5]-(X= F,Cl,CN),and [Mg3X7]-.4,5 It is clearly indicated that three double-hybrid functionals B2T-PLYP,B2GP-PLYP,B2K-PLYP as well as the range-separated hybrid functional WB97X are capable of providing results which approach the accuracy at CCSD(T)level.
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