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Accurate Bond Dissociation Enthalpies by Using Doubly Hybrid XYG3 Functional
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0007-0394
2011 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 32, no 9, 1824-1838 p.Article in journal (Refereed) Published
Abstract [en]

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

Place, publisher, year, edition, pages
2011. Vol. 32, no 9, 1824-1838 p.
Keyword [en]
DFT, XYG3, B3LYP, bond dissociation enthalpy
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-34215DOI: 10.1002/jcc.21764ISI: 000290531000005ScopusID: 2-s2.0-79955471670OAI: diva2:420983
QC 20110607Available from: 2011-06-07 Created: 2011-05-30 Last updated: 2011-06-07Bibliographically approved
In thesis
1. A new generation density functional towards chemical accuracy
Open this publication in new window or tab >>A new generation density functional towards chemical accuracy
2011 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Density functional theory (DFT) has become the leading method in calculating theelectronic structures and properties from first principles. In practical applicationsof DFT in the frame work of Kohn-Sham (KS) method, an approximate exchange-correlation functional has to be chosen. Hence, the success of a DFT calculationcritically depends on the quality of the exchange-correlation functional.This thesis focuses on the development and validation of the so-called dou-bly hybrid density functionals (DHDFs). DHDFs present a new generation offunctionals, which not only have a non-local orbital-dependent component in theexchange part, but also incorporate the information of unoccupied orbitals in thecorrelation part. I will first give an overview of modern DFT in the introductorychapters, emphasizing the theoretical bases of a newly developed DHDF, XYG3.I will then present further examination of XYG3 and new development on top ofXYG3, leading to XYG3o and XYG3s. Attempts have also been made to extractband structure information of a periodic system from cluster model calculations.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2011. 56 p.
Trita-BIO-Report, ISSN 1654-2312
National Category
Industrial Biotechnology
urn:nbn:se:kth:diva-33857 (URN)978-91-7501-022-9 (ISBN)
Public defence
2011-06-15, FB42, AlbaNova, Stockholm, 10:00 (English)
QC 20110607Available from: 2011-06-07 Created: 2011-05-20 Last updated: 2011-06-07Bibliographically approved

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