■ RESULTS
Adsorption on the Copper Sites. We have studied the energetic and thermodynamic properties of guest molecules adsorbed on the model systems of the HKUST-1 MOF. The binding energies and enthalpies of adsorption of all the systems considered in this work are listed in Table 1. All the models used for the calculations are presented in Figure 2. For the sake of comparison, the interactions of a water molecule with the metal site are calculated using the same procedure. This will show if water is a strong competitor against the organic molecules and can displace them from being adsorbed on the metal site. Furthermore, it is a good example for testing the accuracy of our computational approach against other methods.