Calibration of DFT Functionals for the Prediction of57Fe Mössbauer Spectral Parameters in Iron–Nitrosyl and Iron–Sulfur Complexes: Accurate Geometries Prove Essential

Gregory M. Sandala, Kathrin H. Hopmann, Abhik Ghosh, Louis Noodleman
  • Journal of Chemical Theory and Computation, October 2011, American Chemical Society (ACS)
  • DOI: 10.1021/ct200187d

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http://dx.doi.org/10.1021/ct200187d