Here, EELEC, EDISP, EPOL, and ECT are related to the stabilizing energy contributions due to Coulombic attractions (classical intermolecular electrostatic), dispersion forces (van der Waals interactions), polarization (induced electrostatic effects), and charge transfer (inter and intramolecular charge flow between fragments), respectively. EPAULI is the energy destabilization due to Pauli repulsion when two fragments are close enough (volume exclusion effects). EPREP is the preparation energy due to geometric/electronic distortion of the fragments to reach the geometry of the adsorbent-adsorbate system.