The overall J couplings in the angle scan are distinctly smaller with the (4,4) and (10,7) active spaces using CASSCF and NEVPT2 than found for the BS-DFT calculations, see Figure . Interestingly, when compared to the copper results, all scan curves are noticeably flattened. Additional angle scans with increased scan ranges between 125 • and 180 • reveal no significant changes in the ∆J CAS/BS-DFT trends, see SI. This leads us to the conclusion that the observed variations in ∆J are not a result of a too small structural change, but rather are characteristic for the electronic structure of the nickel complex.