Fig. 8.
Optimized geometry and electronic structures of the ESO2 complex at the crossing point (Fe–O = 1.95 Å, O–C4 = 2.4 Å) of the Stot = 5/2 and Stot = 3/2 O-C4PCA reaction coordinates: Stot = 5/2 (A) and Stot = 3/2 (B).
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