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

Römelt, Michael; Ye, Shengfa; Neese, Frank

doi:10.1021/ic801535v

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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

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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.

Cite as: https://hdl.handle.net/21.11116/0000-0008-3346-0

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 of⁵⁷Fe 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.