TABLE II.

The Fe 1s electron binding energies (in eV) of the parent molecule and possible reaction products. The numbers in the parentheses are relative values.

	[Fe(III)(C2O4)3]3− (s = 5/2)	[Fe(II)(C2O4)2]2− (s = 2)	[(CO2•)Fe(II)(C2O4)2]3− (s = 5/2)	[Fe(III)(C2O4)3]2− (s = 2)	[Fe(III)(C2O4)2] − (s = 5/2)	[Fe(III)(C2O4)3]3− (s = 3/2)	[Fe(III)(C2O4)3]3− (s = 1/2)
TDDFT, dielectric model	7152.7 (0)	7147.9 (−4.8)	7147.0 (−5.7)	7154.0 (1.3)	7154.1 (1.4)	7151.4 (−1.3)	7150.6 (−2.1)