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  Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals

Römelt, M., Ye, S., & Neese, F. (2009). Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals. Inorganic Chemistry, 48(3), 784-785. doi:10.1021/ic801535v.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0008-3346-0 Version Permalink: https://hdl.handle.net/21.11116/0000-0008-3347-F
Genre: Journal Article

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 Creators:
Römelt, Michael1, Author           
Ye, Shengfa1, Author           
Neese, Frank1, Author           
Affiliations:
1Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, ou_persistent22              

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 Abstract: Five density functionals including GGA (generalized gradient approximation) (BP86), meta-GGA (TPSS), hybrid meta-GGA (TPSSh), hybrid (B3LYP), and double-hybrid functionals (B2PLYP) were calibrated for the prediction of 57Fe Mössbauer isomer shifts on a set of 20 iron-containing molecules. The influence of scalar relativistic effects and the basis set dependence of the predictions were investigated.

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Language(s): eng - English
 Dates: 2008-08-112008-12-222009-02-02
 Publication Status: Issued
 Pages: 2
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ic801535v
 Degree: -

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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 48 (3) Sequence Number: - Start / End Page: 784 - 785 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669