Name: Data for "Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5"
Description: 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
DOI: 10.17035/d.2018.0065325466
Resository: https://research-data.cardiff.ac.uk
Start date: 2019-01-01 00:00:00 UTC
End date:
Related Article: Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5
Back