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We estimate the prediction sensitivity with respect to Hartree-Fock exchangein approximate density functionals for representative Fe(II) and Fe(III)octahedral complexes. Based on the observation that the range of parametersspanned by the most widely-employed functionals is relatively narrow, wecompute electronic structure property and spin-state orderings across arelatively broad range of Hartree-Fock exchange (0-50%) ratios. For the entirerange considered, we consistently observe linear relationships betweenspin-state ordering that differ only based on the element of the direct ligandand thus may be broadly employed as measures of functional sensitivity inpredictions of organometallic compounds. The role Hartree-Fock exchange inhybrid functionals is often assumed to play is to correct self-interactionerror-driven electron delocalization (e.g. from transition metal centers toneighboring ligands). Surprisingly, we instead observe that increasingHartree-Fock exchange reduces charge on iron centers, corresponding toeffective delocalization of charge to ligands, thus challenging notions of therole of Hartree-Fock exchange in shifting predictions of spin-state ordering.

Towards quantifying the role of exact exchange in predictions of transition metal complex properties