Datasets and input for <b>"</b><b>Adsorption of the anticancer drug 5-fluorouracil in faujasite-type zeolites studied with density functional theory calculations</b><b>"</b>

Sample input files and datasets connected to the study <b>"</b><b>Adsorption of the anticancer drug 5-fluorouracil in faujasite-type zeolites studied with density functional theory calculations</b><b>"</b> (<i>to be uploaded as preprint</i>).The following files are included:<b>Sample_inputs.zip:</b> Sample inputs of CP2K calculations<b>Configs_TZVP_results.zip: </b>Low-energy configurations and output files from CP2K calculations using TZVP basis sets<b>Vibrational_calculations.zip: </b>Results of vibrational calculations performed with CP2K<b>5-FU_FAU_AIMD_results.zip</b><b>, </b><b>5-FU_H2O_FAU_AIMD_results.zip</b><b>, </b><b>5-FU_H2O_AIMD_results.zip:</b> AIMD trajectories (in PDB format) and .ener files obtained from CP2K AIMD simulations