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The prediction of (57)Fe Mössbauer parameters by the density functional theory: a benchmark study

We report the performance of eight density functionals (B3LYP, BPW91, OLYP, O3LYP, M06, M06-2X, PBE, and SVWN5) in two Gaussian basis sets (Wachters and Partridge-1 on iron atoms; cc-pVDZ on the rest of atoms) for the prediction of the isomer shift (IS) and the quadrupole splitting (QS) parameters o...

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書誌詳細
主要な著者: Bochevarov, Arteum D., Friesner, Richard A., Lippard, Stephen J.
フォーマット: Artigo
言語:Inglês
出版事項: 2010
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC3023914/
https://ncbi.nlm.nih.gov/pubmed/21258606
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100398m
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