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. Author manuscript; available in PMC: 2022 Apr 8.
Published in final edited form as: Inorg Chem. 2017 Aug 31;56(18):11129–11140. doi: 10.1021/acs.inorgchem.7b01459

Figure 9.

Figure 9.

Structural depictions of the crossed and parallel conformations of [FeIII(OH)(TMC-py)]2+ at the M06-L/def2-SVP-(Fe:def2-TZVP)/COSMO(MeCN) level of theory for the S = 5/2 spin state.