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Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional

Authors

  • Igor Ying Zhang,

    1. State Key Laboratory of Physical Chemistry of Solid Surfaces; College for Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
    2. Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, KTH, Sweden
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  • Jianming Wu,

    1. State Key Laboratory of Physical Chemistry of Solid Surfaces; College for Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
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  • Yi Luo,

    1. Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, KTH, Sweden
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  • Xin Xu

    Corresponding author
    1. State Key Laboratory of Physical Chemistry of Solid Surfaces; College for Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
    2. MOE Laboratory for Computational Physical Science, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433, China
    • State Key Laboratory of Physical Chemistry of Solid Surfaces; College for Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
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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). © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

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