For a quantitative comparison and also for validation, we calculated the binding energy profiles perpendicular to the minimum energy plane for each TBT zone using the updated parameters (Fig. ) and (e)), with results summarized in Table . Compared to individual systems, binding energies significantly increased in the TBT structure due to cooperative effects. Zone-1 shows an increase to -41.13 kcal/mol, compared to -37.92 kcal/mol in the standalone benzenethiol (see Fig. ). Similarly, Zone-3's binding energy rose to -37.77 kcal/mol from -36.15 kcal/mol in isolated thiophene (see Fig. ). This enhancement aligns with prior studies, where larger alkyl substituents or ring expansions were shown to increase binding energies due to enhanced dispersion and electrostatic interactions.