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dc.contributor.authorZhang, Igor Ying
dc.contributor.authorWu, Jianming
dc.contributor.authorLuo, Yi(KTH, Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem)
dc.contributor.authorXu, Xin
dc.contributor.author徐昕
dc.date.accessioned2012-03-02T00:41:18Z
dc.date.available2012-03-02T00:41:18Z
dc.date.issued2011-03-31
dc.identifier.citationJOURNAL OF COMPUTATIONAL CHEMISTRY,2011,32(9):1824-1838zh_CN
dc.identifier.issn0192-8651
dc.identifier.urihttp://dx.doi.org/doi:10.1002/jcc.21764
dc.identifier.uriWOS:000290531000005
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/11581
dc.description.abstractIn 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, 2011zh_CN
dc.description.sponsorshipNSFC[10774126, 20973138, 20923004]; Ministry of Science and Technology[2007CB815206, 2011CB808504]zh_CN
dc.language.isoenzh_CN
dc.publisherWILEY-BLACKWELLzh_CN
dc.subjectDFTzh_CN
dc.subjectXYG3zh_CN
dc.subjectB3LYPzh_CN
dc.subjectbond dissociation enthalpyzh_CN
dc.titleAccurate Bond Dissociation Enthalpies by Using Doubly Hybrid XYG3 Functionalzh_CN
dc.typeArticlezh_CN


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