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. Author manuscript; available in PMC: 2014 Mar 17.
Published in final edited form as: Chemistry. 2012 Apr 18;18(21):6555–6567. doi: 10.1002/chem.201102829

Table 5.

Comparison of the geometric features of TS1 on the septet and quintet surface.

TS1 Septet Quintet
Fe–O [Å] 1.961 2.043
O–O [Å] 1.434 1.367
Fe-O-O [°] 111.7 110.4
O(O2)–C2 (αKG) [Å] 1.340 1.455
C1–C2 (αKG) [Å] 2.549 1.721
C2–O (C=O in αKG) [Å] 1.557 1.317