title: Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals.
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.
authors.affiliation: Lehrstuhl für Theoretische Chemie, Institut für Physikalische and Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany.
authors.forename: Michael
authors.initials: M
authors.lastname: Römelt
authors.forename: Shengfa
authors.initials: S
authors.lastname: Ye
authors.forename: Frank
authors.initials: F
authors.lastname: Neese
mesh_terms: D002138:Calibration; D007503:Iron Isotopes; D007536:Isomerism; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical
chemical_list: D007503:Iron Isotopes