The structure of 5-FU was taken from the PubChem database. The labelling scheme of the atoms, shown in Figure , follows earlier work. A total of six models of FAU_fwAloct_2Al with the 5-FU molecule replacing one of the Al-coordinated H2O molecules were constructed, considering a replacement of each of the three H2O molecules (labelled H2O(1), H2O(2), H2O(3)) and a coordination of 5-FU via the O2 or O4 oxygen atoms (composition: Si190Al2O382(OH)2(H2O)2(5-FU)) . Out of these six models, the two having the lowest energy according to DFT optimisations were subjected to further AIMD simulations. Moreover, the effect of the presence of water molecules was evaluated by adding 14 water molecules, again using auxiliary force field simulations. For these hydrated 5-FU@FAU_fwAloct_2Al models, six separate AIMD simulations were performed, considering two different 5-FU positions and, for each, three different snapshots from the force field simulations of water adsorption. The total number of water molecules in these systems is the same as in an earlier study, where 16 H2O molecules were added to 5-FU@H-FAU models (in keeping with prior work, H-FAU represents models of protonic FAU that contain only tetrahedral Al atoms and framework protons).