These extracted SBUs comprised the transition metals and their first and second coordination spheres, in addition to any rings that are directly coordinated to a transition metal (Supporting Information Text S4 and Figure ). We used atomic-weighted molecular graph determinants of the SBUs to identify unique MOF SBUs. We then capped these SBUs with common truncated forms of linkers, such as acetate or formate, 47 using a custom script in molSimplify 103 to generate cluster models for density functional theory (DFT) calculations (Supporting Information Table , Text S4, and Figures and). As described in Sec. 2b, to avoid magnetic coupling between adjacent transition metal centers, SBUs with multiple transition metal centers were modified by replacing all but one transition metal center with closed-shell Mg(II) ions (Supporting Information Tables S4-S6 and Figure ). We verified trends were unchanged with this approach in comparison to calculations in which all metal centers were kept in the SBU This created multiple instances of the same SBU with the active site position varying across all valid open metal sites and symmetrically equivalent SBUs were eliminated using atomic-weighted SBU molecular graph determinants recomputed after metal substitution.