Blar i forfatter Artikler, rapporter og annet (kjemi) "Haase, Pi A. B."

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    • Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6]2- and [IrF6]2- 

      Haase, Pi A. B.; Repisky, Michal; Komorovsky, Stanislav; Bendix, Jesper; Sauer, Stephan P. A. (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-10-12)
      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<sub>6</sub> ] <sup>2-</sup> and [IrF<sub>6</sub> ] <sup>2-</sup> . Three relativistic methods were employed at the DFT level of theory: the 2-component zeroth-order regular approximation ...