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. Author manuscript; available in PMC: 2013 Nov 5.
Published in final edited form as: Inorg Chem. 2012 Oct 19;51(21):11769–11778. doi: 10.1021/ic301719v

Figure 6.

Figure 6

The measured VDOS for a single-crystal sample of [K(222)][Fe(TPP)(CN)] (out-of-plane) at 116, 250, and 290 K and DFT predicted VDOS for the low-spin state (gray shaded) and the high-spin state (red shaded). To facilitate comparisons, the predicted out-of-plane VDOS for both spin states are shown at half height to give the approximate expected spectrum at the half conversion point.