In contrast to the MC method which computes ensemble average properties for gas adsorption, an alternative approach can utilize single configuration properties such as the lowest interaction energy at the most favorable binding site within a given MOF framework. This approach, used in the ODAC23, involved calculating the lowest interaction energy at the most favorable binding site within a given MOF framework using DFT. To identify the most stable adsorption site, it begins with generating potential sites through classical force fields or random selection, yielding multiple candidate configurations per structure. MOFs with less than four configurations were excluded in this work. Each configuration then undergoes geometry optimization via DFT to identify the most energetically favorable binding site.