Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF(6)](2−) and [IrF(6)](2−)

The performance of relativistic density functional theory (DFT) methods has been investigated for the calculation of the recently measured hyperfine coupling constants of hexafluorido complexes [ReF(6)](2−) and [IrF(6)](2−). Three relativistic methods were employed at the DFT level of theory: the 2‐...

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Veröffentlicht in:Chemistry
Hauptverfasser: Haase, Pi A. B., Repisky, Michal, Komorovsky, Stanislav, Bendix, Jesper, Sauer, Stephan P. A.
Format: Artigo
Sprache:Inglês
Veröffentlicht: John Wiley and Sons Inc. 2017
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Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5969236/
https://ncbi.nlm.nih.gov/pubmed/29027277
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/chem.201704653
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