As before, we have chosen to use the weights values for which the recovered correlation is the same for both states of interest, that is, the points where the relative energies calculated via the CASSCF and NEVPT2 methods are the same. However, this choice requires the calculation of points until the CASSCF and NEVPT energies cross each other and, as shown in Figure b), it was not possible for all weights, due to root-flipping with a state at around 6 eV generated by an internal molybdenum d -d transition (this state energy can be found in Tables and). iv The metal weights for which the convergence after the crossing points of CASSCF and NEVPT2 energies were possible are shown in full blue circles. For the others, where the convergence was not reached, we applied a simple linear extrapolation of the points. Such simple extrapolation resulted in "crossing" energies, marked by hollow circles, whose values are similar to the ones for which such extrapolation was not necessary. This suggests that the linear behavior of the energies with respect to the weight holds, and we will further explored it. For instance, the correlation between the weights w and m for the points where CASSCF and NEVPT2 energies are the same can be fitted as: m ≈ -2.877w + 232.2 and m ≈ -2.937w + 235.0 ,