Data for "Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5"

These data comprise the raw energies of bare zeolites, adsorbate molecules, and combined systems with adsorbates interacting with zeolites, as appropriate. All energies are derived using QM/MM approaches, with the QM energy evaluated using density functional theory (exchange-correlation functional given where appropriate) and including polarisation corrections. All units are in Hartree.

Research results based upon these data are published at heep://doi.org/10.1039/C8CP06736H