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• W2149293928 endingPage "1838" @default.
• W2149293928 startingPage "1824" @default.
• W2149293928 abstract "In this work, we examine the performance of XYG3, a newly developed doubly hybrid density functional (Zhang, Xu, and Goddard III, Proc Natl Acad Sci USA 2009, 106, 4963), to calculate covalent bond dissociation enthalpy (BDE). We use 5 atoms, 32 molecular radicals, and 116 closed-shell molecules to set up 142 bond dissociation reactions. For the total of 148 heats of formation (HOFs) and 142 BDEs, XYG3 leads to mean absolute deviations (MADs) of 1.45 and 1.87 kcal/mol, respectively. In comparison with some other functionals, MADs for HOFs are 2.31 (M06-2X), 2.98 (B2PLYP-D), 3.04 (BMK), 3.96 (B3LYP), 4.47 (B2PLYP), 5.42 (B2GP-PLYP), 6.46 (PBE0), and 29.93 kcal/mol (B3P86), and the corresponding errors for BDEs are 2.06 (M06-2X), 2.25 (BMK), 2.51 (B2PLYP-D), 2.89 (B2GP-PLYP), 3.30 (B3P86), 3.44 (B2PLYP), 3.87 (PBE0), and 6.14 kcal/mol (B3LYP)." @default.
• W2149293928 created "2016-06-24" @default.
• W2149293928 creator A5012622549 @default.
• W2149293928 creator A5036163052 @default.
• W2149293928 creator A5050045843 @default.
• W2149293928 creator A5057282533 @default.
• W2149293928 date "2011-03-31" @default.
• W2149293928 modified "2023-10-02" @default.
• W2149293928 title "Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional" @default.
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• W2149293928 doi "https://doi.org/10.1002/jcc.21764" @default.

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