We observe that the TMCs in the tmQMg contain a wide range of oxidation states. The majority of which lies in the range 0-6 with oxidation state +2 being the most common with around 25K occurrences. A small portion of the SMILES have TMs with oxidation states that are unusually low (< 0) or unusually high (> 10). Negative oxidation states are not unheard of but the occurrence of oxidation states > 10 is clearly an artifact of the method since the highest oxidation state found in a stable TMC is 10 . For the Hückel method a total of 26 TMCs are described with a formal oxidation state > 10. Almost all of these complexes contain the perchlorate ion, i.e. a chlorine atom bound to 4 oxygen atoms, which is violating our set maximum valence for chlorine. Since the AC is generated by cutting bonds until the maximum valence is complied with, this results in a lot of lonely oxygen atoms, which are assigned a charge of -2. This in turn makes the oxidation state of the TM artificially high (Figure ). Depending on the type of TM different oxidation states will be impossible or at least unusual. It is likely that most of the SMILES at the extrema are non accurate representations of the TMCs as a result of the method used as in the case of the perchlorate ion. Such extreme cases are highlighted in Section S3.