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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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| Hauptverfasser: | , , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2010
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| Schlagworte: | |
| Online Zugang: | 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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