VandeVondele and Hutter were used in conjunction with Gaussian-type Goedeker-Teter-Hutter pseudopotentials developed by Krack. Double-zeta short-range (DZVP-MOLOPT-SR, shortened to DZVP throughout this article) basis sets were used in DFT optimisations, calculations of vibrational spectra, and AIMD simulations, in which the plane wave energy cutoff was set to 600 Ry. Adsorption energies were obtained from single-point calculations on previously optimised structures, using triple-zeta (TZVP-MOLOPT, shortened to TZVP) basis sets and an energy cutoff of 900 Ry. As previous work on acetaminophen adsorption indicated that the use of TZVP-MOLOPT basis sets results in a relatively small basis set superposition error (BSSE) on the order of 4 to 5% of the total adsorption energy, no BSSE correction was included. Adsorption energies were calculated as: