This behavior is shown for MOF-74 in Figure , where we show the density functional theory (DFT) computed heat capacity of the materials with two different metals, Cobalt and Zinc (Co-MOF-74 and Zn-MOF-74, respectively). In this figure, we also compare the DFT results with experimental data. For these experiments, it was essential to ensure a proper activation of the material. The details of the synthesis and experimental procedure can be found in the method section and SI. We observed a good agreement between computed values and the experimental measurements. These results provide confidence for our computational methodology and supports the conclusion of the previous work that the harmonic approximation provides sufficiently reliable data on the heat capacity of MOF materials.