Title: Data for: QM/MM study of the reactivity of zeolite bound methoxy and carbene groups


Citation
Nastase SA, Logsdail A, Catlow CRA (2021). Data for: QM/MM study of the reactivity of zeolite bound methoxy and carbene groups. Cardiff University. http://doi.org/10.17035/d.2021.0137511663



Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence

Access Method: Click to email a request for this data to opendata@cardiff.ac.uk


Cardiff University Dataset Creators


Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2021

Coverage start date: 01/10/2016

Coverage end date: 01/01/2020

Data format: .xlsx

Software Required: Excel

Estimated total storage size of dataset: Less than 100 megabytes

Number of Files In Dataset: 1

DOI : 10.17035/d.2021.0137511663

DOI URL: http://doi.org/10.17035/d.2021.0137511663


Description

This data object contains raw energies from which the the interaction energy of methoxy and carbene groups with a H-ZSM-5 zeolite framework have been calculated. The models from which the data has been obtained include molecular moieties as well as zeolite framework species, with and without framework bonded moieties.


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Last updated on 2021-23-08 at 09:51