The valence OSLOs of the molecule can also be constructed using the method. The oxidation state of the ligand and metal are also determined and show consistency with the expected Lewis structure and can provide great insight for evaluating the redox reactivity.
last FOLI and Δ-FOLI are two important values to evaluate the quality of the localization result. With the last FOLI closer to 1, it means that the OSLOs are highly localized on one fragment. On the other hand, Δ-FOLI is the difference between the last FOLI and the second-last FOLI. With a larger Δ-FOLI, it means the selected set of OSLOs is much better than other options, which indicates the unambiguity of this result.