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

Citation
Nastase SAF, O'Malley A, Catlow CRA, et al. (2019). Data for "Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5". Cardiff University. http://doi.org/10.17035/d.2018.0065325466


Access Rights: Data can be made freely available subject to attribution
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2019
Coverage start date: 01/10/2016
Coverage end date: 01/10/2018
Data format: .xlsx
Software Required: MS Excel or equivalent
Estimated total storage size of dataset: Less than 100 megabytes
Number of Files In Dataset: 1
DOI: 10.17035/d.2018.0065325466

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



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Last updated on 2019-08-01 at 10:35