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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 iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH[sub 3])[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 iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH[sub 3])[sub 6]][sup 2+]

Fouqueau, Antony; Casida, Mark E.; Daku, Latévi Max Lawson; Hauser, Andreas; Neese, Frank
  • 期刊名称The Journal of Chemical Physics
  • 作者Fouqueau, Antony; Casida, Mark E.; Daku, Latévi Max Lawson; Hauser, Andreas; Neese, Frank
  • 卷第122卷
  • 期第4期
  • 印刷ISSN0021-9606
  • 文件大小823.29KB
  • 发表时间2005
  • DOI10.1063/1.1839854
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