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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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| Publicado en: | Chemistry |
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| Autores principales: | , , , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
John Wiley and Sons Inc.
2017
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| Materias: | |
| Acceso en línea: | 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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