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. Author manuscript; available in PMC: 2015 Jul 2.
Published in final edited form as: Inorg Chem. 2005 Mar 21;44(6):1826–1836. doi: 10.1021/ic0487068

Figure 8.

Figure 8

Unrestricted DFT-BP86 ground-state orbital description of 2 using crystallographic coordinates. Results are extremely similar when using the DFT optimized coordinates. The complete orbital splitting diagram is color coded according to the major atomic contributors for each of the molecular orbitals. The 3d orbital splitting pattern given in the inset identifies the restricted open-shell picture that best represents the calculated electronic structure (not to scale). See text for details.