Table 2.

DFT-calculated geometrical and exchange parameters obtained for the [(dpa)FeIII-(μ-OH)(μ−1,3-carboxylato)-Fe^III(dpa)] species.^a

	DFTOHb	DFT-1c	DFT-2d
Fe···Fe’	3.91	3.81	3.91
Fe–O1	1.82	1.84	1.85
Fe–O2	2.12	2.02	2.01
Fe–O3	2.23	2.09	2.11
O1···HO2	2.14	2.53	2.16
O1-Fe-O2	70	90	82
Fe-O2-Fe’	134	142	154
JDFT (cm−1)	15	23	34

^abond distances and angles reported in Å and deg,

^bthe position of the hydroxyl proton has been optimized in the XRD structure,

^cunconstrained optimized structure,

^dY₁₂₄ residues frozen at the XRD position and the iron centers to the XRD distance.