Data for "Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5"
<p>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 fun...
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2024
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