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Relative energy of the high-([sup 5]T[sub 2g]) and low-([sup 1]A[sub 1g]) spin states of [Fe(H[sub 2]O)[sub 6]][sup 2+], [Fe(NH[sub 3])[sub 6]][sup 2+], and [Fe(bpy)[sub 3]][sup 2+]: CASPT2 versus density functional theory

✍ Scribed by Pierloot, Kristine; Vancoillie, Steven

Book ID: 120464791
Publisher: American Institute of Physics
Year: 2006
Tongue: English
Weight: 285 KB
Volume: 125
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.2353829

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