The structures of the dicopper, dinickel, and diiron complexes were designed to mirror typical coordination environments for each metal atom; see Figure for the BS-DFT-optimized geometries. Three ammonia molecules coordinate each Cu +II ion in the copper complex in a square planar structure, with a single µ-oxo group connecting the two metal centers. In contrast, the iron complex has two Fe +II ions each coordinated by five ammonia ligands, forming an octahedral geometry, whereas the nickel complex has two Ni +II ions arranged in a tetrahedral coordination environment.