In Part 3, single-point DLPNO-CCSD(T) calculations were carried out to investigate the interaction of acetaminophen, the smallest organic contaminant molecule considered, with cluster models extracted from the structures of MOR and FAU, taking PBE-D3 optimised structures as starting points, as described in more detail below. For these calculations, the ORCA program package, version 5.0.4, was used. All calculations employed the "def2" basis sets developed by the Ahlrichs group, using split-valence/double zeta up to quadruple zeta basis sets. Auxiliary basis sets for Coulomb and exchange fitting and for correlation were used. Single point energies obtained with the ORCA code were extrapolated to the complete basis set (CBS) limit using the implemented extrapolation method by Neese and