The synthetic flexibility of GCCs offers a wide range of possible heterogeneous catalysts, and we have shown that it is possible to tune intermediate energies and optimize catalysts with simple modifications. We have also provided a framework for understanding the probable locations of active sites. Once a catalytic scaffold is chosen, we have shown that the further effects of simple functional group modifications can be understood and predicted. When the modifications are made to sites that are not the active sites, we have shown that it is possible to understand the effect of these modifications to be altering how readily the catalyst can donate electron density to the bound oxygen species.