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Get Free AccessFive 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.
Michael Römelt, Shengfa Ye, Frank Neese (2008). Calibration of Modern Density Functional Theory Methods for the Prediction of <sup>57</sup>Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals. Inorganic Chemistry, 48(3), pp. 784-785, DOI: 10.1021/ic801535v.
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Type
Article
Year
2008
Authors
3
Datasets
0
Total Files
0
Language
English
Journal
Inorganic Chemistry
DOI
10.1021/ic801535v
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