密度泛函理论（DFT）对有机化合物能量的计算有多准确？
How accurate are DFT treatments of organic energies?
作者信息
Wodrich Matthew D, Corminboeuf Clémence, Schreiner Peter R, Fokin Andrey A, von Ragué Schleyer Paul
机构信息
Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, GA 30602, USA.
出版信息
Org Lett. 2007 May 10;9(10):1851-4. doi: 10.1021/ol070354w. Epub 2007 Apr 7.
Increasing awareness that popular functionals fail to describe many energies accurately has ended expectations of black-box DFT usage. The performance of nine density functionals, compared by computing the bond separation energies of 72 illustrative hydrocarbons with available experimental data, reveals that only Zhao and Truhlar's recently proposed M05-2X functional, with a 2.13 kcal/mol average deviation from experiment, performs satisfactorily. B3LYP and other functionals show larger deviations.
人们越来越意识到流行的泛函无法准确描述许多能量，这使得对黑箱密度泛函理论（DFT）使用的期望破灭。通过计算72种示例性碳氢化合物的键分离能并与现有实验数据进行比较，对九种密度泛函的性能进行了评估，结果表明，只有赵和特鲁哈拉最近提出的M05 - 2X泛函表现令人满意，其与实验的平均偏差为2.13千卡/摩尔。B3LYP和其他泛函显示出更大的偏差。
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