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. Author manuscript; available in PMC: 2011 Nov 9.
Published in final edited form as: J Chem Theory Comput. 2010 Nov 9;6(12):3735–3749. doi: 10.1021/ct100398m

Figure 1.

Figure 1

Some linear correlations observed between electronic density on iron and experimental isomer shift for the X-ray-based geometries. The data in red correspond to the oxidation state +2, and the data in blue correspond to the oxidation states +3 and +4.