The terms on the right-hand side represent the total energies of the adsorption complex, the guest-free zeolite framework, and the guest molecule in a cubic box with an edge length of 20 Å (𝑁 = 1 for TCS and 𝑁 = 1, 4, 8, 12 for H2O; for the case of water, adsorption energies are either reported for the entire cluster or per H2O molecule, depending on context). Adsorption energies for systems containing co-adsorbed TCS and water were calculated accordingly, subtracting the total energies of both guests.