期刊
INORGANIC CHEMISTRY
卷 48, 期 3, 页码 784-785出版社
AMER CHEMICAL SOC
DOI: 10.1021/ic801535v
关键词
-
资金
- University of Bonn
- German Science Foundation [NE690/7-1]
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 Fe-57 Mossbauer 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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