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Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+ Fouqueau, Antony; Mer, Sébastien; Casida, Mark E.; Lawson Daku, Latevi Max; ... Neese, Frank 2004