Full metadata record
DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexen
cml.shelltypeClosed shellen
cml.energy.value-2085.73947937en
cml.energy.unitseVen
cml.formula.genericC218H11AuN3en
cml.calculationtypeFrequenciesen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesN[Au].[HH].[C]en
dc.contributor.authorFako, Edvin-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2018-08-02T10:28:41Z-
dc.date.accessioned2019-05-04T09:54:46Z-
dc.date.available2018-11-24T08:23:30Z-
dc.date.available2019-05-04T09:54:46Z-
dc.date.created2018-08-02T12:28:39.837+02:00-
dc.date.issued2018-08-02T12:28:39.837+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/2698-
dc.description./h-rol1_din2/Au/hex1/331/frq-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Design of Single Gold Atoms on Nitrogen‐Doped Carbon for Molecular Recognition in Alkyne Semi‐Hydrogenation DOI: 10.1002/ange.201805820 Journal: Angew. Chem. Int. Ed.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-79-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlefrequency43-
dc.typedataset-
dc.date.updated2018-08-02T10:28:41Z-
Appears in Collections:Au_NC_hydrogenation

Actions:

View dataDownload geometry
Files in This Item:
File Description Size 
INCAR655 BDownload
output.cml339.59 kBDownload
Referenced by:

Manuscript title: Design of Single Gold Atoms on Nitrogen‐Doped Carbon for Molecular Recognition in Alkyne Semi‐Hydrogenation

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/ange.201805820



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/2698

Item files in Find  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License