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


Citation
Nastase SA, 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. https://doi.org/10.17035/d.2018.0065325466



Access Rights: Creative Commons Attribution 4.0 International

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

DOI URL: http://doi.org/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 2022-13-05 at 14:09