Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron-Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco.

Correlation between Bridging Metal–Ligand Bond Lengths and Metal–Metal Distance in FeMoD11 As demonstrated in the previous section, the Fe–Fe/Mo–Fe distances in the FeMoD11 test set are clearly highly sensitive to the exact exchange in the functional (although also to the specific exchange and correlation functionals) with a clear trend with increased exact exchange (going from the underestimation of M–Fe distances to overestimation), while no such trend can be found for the closed-shell test set.

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