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Calibration of DFT Functionals for the Prediction of (57)Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential
Six popular density functionals in conjunction with the conductor-like screening (COSMO) solvation model have been used to obtain linear Mössbauer isomer shift (IS) and quadrupole splitting (QS) parameters for a test set of 20 complexes (with 24 sites) comprised of nonheme nitrosyls (Fe–NO) and non-...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3203024/ https://ncbi.nlm.nih.gov/pubmed/22039359 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct200187d |
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