The main purpose of introducing the dihedral scan was to access the ferromagnetic and antiferromagnetic contributions in the iron complex. The ferromagnetic component in the iron complex is evaluated at +19 cm -1 for the minimal active space and +22 cm -1 for the increased active space using the CASSCF approach. This is, as expected, similar to the ferromagnetic coupling contribution of both other complexes. The antiferromagnetic σ path is found to contribute -(20( )) cm -1 with the minimal (increased) active space.