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dc.contributor.authorIbáñez-Alé, Enric-
dc.date.accessioned2024-11-28T17:36:19Z-
dc.date.available2025-08-29T16:12:28Z-
dc.date.created2024-11-28T18:36:17.921478+01:00-
dc.date.issued2024-11-28T18:36:17.921478+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/96155-
dc.descriptionAu100 with adsorbed CO3 and 2 explicit H2O with applied potential of -0.6 V vs. RHE-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/Grand_Canonical Au100_CO3_2H2O_U-0_6-
dc.typedataset-
dc.date.updated2024-11-28T17:36:19Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complexen
cml.methodDFTen
cml.shelltypeOpen shellen
cml.formula.genericCH4Au72O5en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Au-CO3 - DOI: 10.19061/iochem-bd-1-305



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