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Comparison of density functionals for energy and structural differences between the high- [[sup 5]T[sub 2g]: (t[sub 2g])[sup 4](e[sub g])[sup 2]] and low- [[sup 1]A[sub 1g]: (t[sub 2g])[sup 6](e[sub g])[sup 0]] spin states of the hexaquoferrous cation [Fe(H[sub 2]O)[sub 6]][sup 2+]

Comparison of density functionals for energy and structural differences between the high- [[sup 5]T[sub 2g]: (t[sub 2g])[sup 4](e[sub g])[sup 2]] and low- [[sup 1]A[sub 1g]: (t[sub 2g])[sup 6](e[sub g])[sup 0]] spin states of the hexaquoferrous cation [Fe(H[sub 2]O)[sub 6]][sup 2+]

Fouqueau, Antony; Mer, Sébastien; Casida, Mark E.; Lawson Daku, Latevi Max; Hauser, Andreas; Mineva, Tsonka; Neese, Frank
  • 期刊名称The Journal of Chemical Physics
  • 作者Fouqueau, Antony; Mer, Sébastien; Casida, Mark E.; Lawson Daku, Latevi Max; Hauser, Andreas; Mineva, Tsonka; Neese, Frank
  • 卷第120卷
  • 期第20期
  • 印刷ISSN0021-9606
  • 文件大小1803.48KB
  • 发表时间2004
  • DOI10.1063/1.1710046
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