Similar to benzene, we observed significant binding energy discrepancies for benzenethiol (15 kcal/mol) and thiophene (19 kcal/mol) when comparing the OPLS-AA force field with the B3LYP/6-311++G(d,p) theory (see Table ). As a result, we applied a similar correction approach for these molecules (see ESI, Fig. ) for thiophene and Fig. ) for benzenethiol). For benzenethiol, 'CA' type carbons were used as a free parameter, excluding 'SH' since it lies outside the π-system, while for thiophene, 'CW', 'CS', and 'S' atoms were included as they are within the π-conjugation. The refined parameters and minimum binding energies of benzenethiol and thiophene are reported in Table and Table , respectively. In the case of benzenethiol, the binding energy is consistent with the calculated binding energy for benzene. In addition, both the minimum binding energy and its location obtained for thiophene align well with a previous study, which reported a binding energy of -37.34 kcal/mol. Minimum binding energy and its location are summarized in Table .