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	Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions
	Rao, Li ; Ke, Hongwei（Hong Kong Univ Sci & Technol, Dept Chem） ; Fu, Gang ; Xu, Xin ; Xu X(徐昕) ; Yan, Yijing（Hong Kong Univ Sci & Technol, Dept Chem）
	2008-12
英文摘要	We have investigated eleven density functionals, including LDA, PBE, mPWPW91, TPSS, B3LYP, X3LYP, PBEO, O3LYP, B97-1, MPW1K, and TPSSh, for their performances on describing hydrogen bond (HB) interactions. The emphasis has been laid not only on their abilities to calculate the intermolecular hydrogen bonding energies but also on their performances in predicting the relative energies of intermolecular H-bonded complexes and the conformer stabilities due to intramolecular hydrogen bondings. As compared to the best theoretical values, we found that although PBE and PBEO gave the best estimation of HB strengths, they might fail to predict the correct order of relative HB energies, which might lead to a wrong prediction of the global minimum for different conformers. TPSS and TPSSh did not always improve over PBE and PBEO. B3LYP was found to underestimate the intermolecular HB strengths but was among the best performers in calculating the relative HB energies. We showed here that X3LYP and B97-1 were able to give good values for both absolute HB strengths and relative HB energies, making these functionals good candidates for HB description.; National Natural Science Foundation of China [20525311, 20533030, 10774126, 20433030]; Ministry of Science and Technology [2004CB719902, 2007CB81.5206]
语种	英语
出版者	AMER CHEMICAL SOC
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1021/ct800237n]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Rao, Li,Ke, Hongwei,Fu, Gang,et al. Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions[J],2008.
APA	Rao, Li,Ke, Hongwei,Fu, Gang,Xu, Xin,徐昕,&Yan, Yijing.(2008).Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions..
MLA	Rao, Li,et al."Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions".(2008).

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