While the σ g,u orbital energies remain parallel in both scanning approaches-resulting in negligible differences in the squared orbital energy changes-the behavior of the δ g,u orbital pairs diverges significantly. We emphasize that the energy difference of the δ g,u orbitals remains small and the orbital energy lines remain almost parallel in the angle scan. In the dihedral scan, a crossover point emerges close to the equilibrium geometry and the orbital pairs gradually diverge from there, reaching the scan extremes at about 2000 cm -1 for the nickel complex and 400 cm -1 for the iron complex.