The prediction of (57)Fe Mössbauer parameters by the density functional theory: a benchmark study

Eitemau Tebyg

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• Localized orbital corrections for the calculation of barrier heights in density functional theory
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• Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions
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• Density Functional Calculations for Prediction of 57Fe Mössbauer Isomer Shifts and Quadrupole Splittings in β‑Diketiminate Complexes
  gan: Sean F. McWilliams, et al.
  Cyhoeddwyd: (2017-06-01)