Accurate Bond Dissociation Enthalpies by Using Doubly Hybrid XYG3 Functional
Date
2011-03-31Author
Zhang, Igor Ying
Wu, Jianming
Luo, Yi(KTH, Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem)
Xu, Xin
徐昕
Collections
- 化学化工-已发表论文 [14469]
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). (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 1824-1838, 2011
Citation
JOURNAL OF COMPUTATIONAL CHEMISTRY,2011,32(9):1824-1838URI
http://dx.doi.org/doi:10.1002/jcc.21764WOS:000290531000005
https://dspace.xmu.edu.cn/handle/2288/11581