s-9-Final

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File	Description	Size	Format	Retrieve
INCAR		827 B	Unknown	Download
output.cml		170.52 kB	Chemical Markup Language	Download

Referenced by:

Manuscript title: Mechanism of ethylene oxychlorination on ceria

Journal: ACS Catal.

Full metadata record

DC Field	Value	Language
dc.contributor.author	Scharfe, Matthias	-
dc.coverage.spatial	ES Barcelona Barcelona	-
dc.date.accessioned	2017-12-20T21:41:02Z	-
dc.date.available	2018-02-19T15:48:36Z	-
dc.date.created	2017-12-20T22:40:59.132+01:00	-
dc.date.issued	2017-12-20T22:40:59.132+01:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/139658	-
dc.description	stoichiometric CeO2(111) surface, step 9, final	-
dc.publisher	Leibniz-Institut für Katalyse	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.publisher	ETH Zurich	-
dc.publisher	Università di Udine	-
dc.relation	Original title: Mechanism of ethylene oxychlorination on ceria DOI: 10.1021/acscatal.7b04431 Journal: ACS Catal.	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-6-5	-
dc.rights	CC BY 4.0 (c) Barcelona Supercomputing Center, 2017	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.title	s-9-Final	-
dc.type	dataset	-
dc.date.updated	2017-12-20T21:41:02Z	-
cml.program.name	vasp	en
cml.program.version	5.3.5	en
cml.program.other	31Mar14 (build Jun 03 2014 15:06:09) complex	en
cml.shelltype	Open shell	en
cml.energy.value	-702.31713026	en
cml.energy.units	eV	en
cml.formula.generic	C2H5Ce27ClO54	en
cml.calculationtype	Geometry optimization	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	CeO2_-_C2H4_oxychlorination - DOI: 10.19061/iochem-bd-6-5

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/139658

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