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dc.contributor.authorShahrokhi, Masoud-
dc.date.accessioned2017-10-09T14:19:42Z-
dc.date.available2017-10-09T14:19:42Z-
dc.date.created2017-10-09T16:19:40.908+02:00-
dc.date.issued2017-10-09T16:19:40.908+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/5653-
dc.descriptionoptimization of porphine 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.titleporphine-on-Au(111)_-
dc.typedataset-
dc.date.updated2017-10-09T14:19:42Z-
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-662.74461533en
cml.energy.unitseVen
cml.formula.genericC20H14Au125N4en
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/100/5653

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