h-terc-ol

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File	Description	Size	Format	Retrieve
INCAR		762 B	Unknown	Download
output.cml		22.57 kB	Chemical Markup Language	Download

Referenced by:

Manuscript title: Atom‐by‐Atom Resolution of Structure‐Function Relations over Low‐Nuclearity Metal Catalysts

Journal: Angew. Chem. Int. Ed.

Full metadata record

DC Field	Value	Language
dc.contributor.author	Fako, Edvin	-
dc.date.accessioned	2019-02-11T14:09:22Z	-
dc.date.available	2019-05-06T14:21:06Z	-
dc.date.created	2019-02-11T15:09:20.712+01:00	-
dc.date.issued	2019-02-11T15:09:20.712+01:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/18094	-
dc.description	atoms_and_molecules	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Original title: Atom‐by‐Atom Resolution of Structure‐Function Relations over Low‐Nuclearity Metal Catalysts DOI: 10.1002/ange.201902136 Journal: Angew. Chem. Int. Ed.	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-122	-
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	h-terc-ol	-
dc.type	dataset	-
dc.date.updated	2019-02-11T14:09:22Z	-
cml.program.name	vasp	en
cml.program.version	5.4.4	en
cml.program.other	18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	en
cml.method	DFT	en
cml.shelltype	Closed shell	en
cml.energy.value	-88.37941829	en
cml.energy.units	eV	en
cml.formula.generic	C5H10O	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:	Multiatomic_Pd_catalysts - DOI: 10.19061/iochem-bd-1-122

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/18094

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