/C2H2_to_C2H4 111_Ovac_C2H3+H

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File	Description	Size	Format	Retrieve
INCAR		528 B	Unknown	Download
output.cml		270.24 kB	Chemical Markup Language	Download

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Manuscript title: Semi-hydrogenation of Acetylene on Indium Oxide: Proposed Single Ensemble Catalysis

Journal: Angew. Chem. Int. Ed.

Full metadata record

DC Field	Value	Language
dc.contributor.author	Capdevila-Cortada, Marçal	-
dc.date.accessioned	2017-07-20T09:03:56Z	-
dc.date.available	2017-07-20T09:03:56Z	-
dc.date.created	2017-07-20T11:03:55.165+02:00	-
dc.date.issued	2017-07-20T11:03:55.165+02:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/5344	-
dc.description	C2H3+H on In2O3-y(111)	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Original title: Semi-hydrogenation of Acetylene on Indium Oxide: Proposed Single Ensemble Catalysis DOI: 10.1002/anie.201704999 Journal: Angew. Chem. Int. Ed.	-
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-46	-
dc.relation.uri	http://dx.doi.org/10.1002/anie.201704999	-
dc.rights	CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.title	/C2H2_to_C2H4 111_Ovac_C2H3+H	-
dc.type	dataset	-
dc.date.updated	2017-07-20T09:03:56Z	-
cml.program.name	vasp	en
cml.program.version	5.3.5	en
cml.program.other	31Mar14 (build Apr 25 2014 16:28:52) complex	en
cml.shelltype	Closed shell	en
cml.energy.value	-1119.92009434	en
cml.energy.units	eV	en
cml.formula.generic	N/A	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:	In2O3-SEC - DOI: 10.19061/iochem-bd-1-46

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/5344

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