Summarizing the data on the adsorption of ions (Figure .1-S1.12, Table . 3 in Supplementary Information) and their binding into complexes (Figure .1-S2.4, Table .3), we can conclude that it is most convenient to evaluate the energy levels of the HOMO (ε HOMO ) and LUMO (ε LUMO ) orbitals (Table .1, S4.2). In some cases, second highest (HOMO-1) and second lowest (LUMO+1) molecular orbitals can also be used. In addition, there are descriptors that combine HOMO and LUMO with HOMO-1 and LUMO+1 orbitals, e.g. hyperhardness or hypersoftness. In case of strong correlations, combining parameters into descriptors may well make practical sense in some problems. Working directly with ε HOMO and ε LUMO levels allows us to describe the adsorption and distance from the electrode to the ion, avoiding additional calculations of descriptors made up of number of parameters. Therefore, we will mainly focus on the analysis of trends in adsorption and binding depending on one orbital only.