Furthermore, the Hückel and NBO SMILES have similar distributions of the oxidation states. A larger discrepancy between the two methods is observed for oxidation states 0 and +2. This is mainly attributed to the difference in orbitals between the NBO and Hückel methods. For the NBO method 1166 ligands are attributed a -2 charge while they are assigned a 0 charge with the Hückel method. Conversely, 262 ligands are attributed a -2 charge with Hückel where the NBO method gives a 0. As such, this results in a slightly higher peak of +2 oxidation states for the NBO method. Examples of this are shown in Section S3.