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

Dyfyniad
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


Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2019
Dyddiad dechrau creu'r data: 01.10.2016
Dyddiad gorffen creu'r data: 01.10.2018
Fformat y data: .xlsx
Meddalwedd ofynnol: MS Excel or equivalent
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 1
DOI: 10.17035/d.2018.0065325466

Disgrifiad

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



Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2019-08-01 am 10:35