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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 5.

Figure 5

Unrestricted DFT-BP86 ground-state orbital description of 1 using crystallographic coordinates. Results are extremely similar when using the DFT optimized coordinates (given in the Supporting Information). 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.