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The Spin Distribution in Low-Spin Iron Porphyrins
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The Spin Distribution in Low-Spin Iron Porphyrins
Mikael P. Johansson, Dage Sundholm, Gary Gerfen, Mårten Wikström
J. Am. Chem. Soc.
124
(2002) 11771–11780.
Supplementary information
Abstract
Full text
(ACS web)
Atomic coordinates for the oxidised haem
a
model, charge +1, spin 1/2 (XYZ)
B3LYP-UDFT/TZVP
BP-UDFT/TZVP
BP-UDFT/TZVPP
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Updated 30.07.2007 - 18:24
