ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
CONTCARDownload
INCARDownload
output.cmlDownload
Full metadata record
DC FieldValueLanguage
dc.contributor.authorShahrokhi, Masoud-
dc.date.accessioned2017-10-09T14:19:25Z-
dc.date.available2017-10-09T14:19:25Z-
dc.date.created2017-10-09T16:19:23.646+02:00-
dc.date.issued2017-10-09T16:19:23.646+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/5642-
dc.descriptionoptimization of pyrrole ligand on Au(111) surface-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlepyrrole-on-Au(111)-
dc.typedataset-
dc.date.updated2017-10-09T14:19:25Z-
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Mar 2 2016 16:13:58) complexen
cml.shelltypeClosed shellen
cml.energy.value-316.20260566en
cml.energy.unitseVen
cml.formula.genericC4H5Au80Nen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Shape_control_in_gold_nanoparticles_by_N-containing_ligands - DOI: 10.19061/iochem-bd-1-49



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/5642

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