CeO2_111

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File	Description	Size	Format	Retrieve
INCAR		434 B	Unknown	Download
output.cml		189.17 kB	Chemical Markup Language	Download

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Manuscript title: Mechanistic Insights into the Ceria-catalyzed Synthesis of Carbamates as Polyurethane Precursors

Full metadata record

DC Field	Value	Language
dc.contributor.author	Rellán, Marcos	-
dc.date.accessioned	2019-04-16T14:37:05Z	-
dc.date.available	2019-07-23T08:39:12Z	-
dc.date.created	2019-04-16T16:37:02.121+02:00	-
dc.date.issued	2019-04-16T16:37:02.121+02:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/19622	-
dc.description	(111) surface of CeO2	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Original title: Mechanistic Insights into the Ceria-catalyzed Synthesis of Carbamates as Polyurethane Precursors	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-118	-
dc.rights	CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.title	CeO2_111	-
dc.type	dataset	-
dc.date.updated	2019-04-16T14:37:05Z	-
cml.program.name	vasp	en
cml.program.version	5.4.4	en
cml.program.other	18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	en
cml.method	DFT	en
cml.shelltype	Closed shell	en
cml.energy.value	-1174.79059324	en
cml.energy.units	eV	en
cml.formula.generic	Ce48O96	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:	Collection of: Mechanistic Insights into the Ceria-catalyzed Synthesis of Carbamates as Polyurethane Precursors - DOI: 10.19061/iochem-bd-1-118

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/19622

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