Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules

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• 作者：éric Brémond ; Marika Savarese ; Neil Qiang Su ; ángel José Pérez-Jiménez ; Xin Xu ; Juan Carlos Sancho-García ; Carlo Adamo
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2016
• 出版时间：February 9, 2016
• 年：2016
• 卷：12
• 期：2
• 页码：459-465
• 全文大小：464K
• ISSN：1549-9626

文摘

In this Letter we report the error analysis of 59 exchange-correlation functionals in evaluating the structural parameters of small- and medium-sized organic molecules. From this analysis, recently developed double hybrids, such as xDH-PBE0, emerge as the most reliable methods, while global hybrids confirm their robustness in reproducing molecular structures. Notably the M06-L density functional is the only semilocal method reaching an accuracy comparable to hybrids’. A comparison with errors obtained on energetic databases (including thermochemistry, reaction barriers, and interaction energies) indicate that most of the functionals have a coherent behavior, showing low (or high) deviations on both energy and structure data sets. Only a few of them are more prone toward one of these two properties.