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Accurate Bond Dissociation Enthalpies by Using Doubly Hybrid XYG3 Functional
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0003-0007-0394
2011 (Engelska)Ingår i: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 32, nr 9, s. 1824-1838Artikel i tidskrift (Refereegranskat) 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

Ort, förlag, år, upplaga, sidor
2011. Vol. 32, nr 9, s. 1824-1838
Nyckelord [en]
DFT, XYG3, B3LYP, bond dissociation enthalpy
Nationell ämneskategori
Teoretisk kemi
Identifikatorer
URN: urn:nbn:se:kth:diva-34215DOI: 10.1002/jcc.21764ISI: 000290531000005Scopus ID: 2-s2.0-79955471670OAI: oai:DiVA.org:kth-34215DiVA, id: diva2:420983
Anmärkning
QC 20110607Tillgänglig från: 2011-06-07 Skapad: 2011-05-30 Senast uppdaterad: 2017-12-11Bibliografiskt granskad
Ingår i avhandling
1. A new generation density functional towards chemical accuracy
Öppna denna publikation i ny flik eller fönster >>A new generation density functional towards chemical accuracy
2011 (Engelska)Doktorsavhandling, sammanläggning (Övrigt vetenskapligt)
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.

Ort, förlag, år, upplaga, sidor
Stockholm: KTH Royal Institute of Technology, 2011. s. 56
Serie
Trita-BIO-Report, ISSN 1654-2312
Nationell ämneskategori
Industriell bioteknik
Identifikatorer
urn:nbn:se:kth:diva-33857 (URN)978-91-7501-022-9 (ISBN)
Disputation
2011-06-15, FB42, AlbaNova, Stockholm, 10:00 (Engelska)
Opponent
Handledare
Anmärkning
QC 20110607Tillgänglig från: 2011-06-07 Skapad: 2011-05-20 Senast uppdaterad: 2011-06-07Bibliografiskt granskad

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