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. Author manuscript; available in PMC: 2020 Aug 21.
Published in final edited form as: J Am Chem Soc. 2019 Aug 12;141(33):13148–13157. doi: 10.1021/jacs.9b05353

Figure 8.

Figure 8.

Unrestricted corresponding orbitals (UCOs) for 12−, as calculated at the B3LYP/def2-TZVP level. Sαβ indicates the spatial overlap between the α and β spin orbitals.