In our study, five different peripheral metal ions were selected for combinatorial optimization: Co I , Ni I , Cu I , Ag I , and Au I . This selection was motivated by the potential synthetic feasibility of the corresponding MOFs. Additionally, Ag I and Au I were specifically chosen to investigate the dependence of enthalpies on the binding metal and d-orbital sizes, because these ions have the same number of valence electrons as Cu I but with increasingly larger ionic radii. With the five different peripheral metal ions and three different central ions, we evaluate 15 different combinations.