Figure provides several examples of our optimal MOFs, representing the two distinct groups, with their adsorption isotherms. In Figure , we recognize two distinct adsorption patterns. Smallpore MOFs (Figure demonstrates high CO2 uptake (see Figure (g)), which could be due to the larger pore size and presence of strong adsorption sites, interacting with CO2. This group also exhibit rather small amounts of N2 adsorbed, leading to very significant values of the ideal selectivity. We will investigate the molecular origins of this behavior in more detail later in the article.