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dc.contributor.authorOrtuño, Manuel-
dc.date.accessioned2018-02-20T10:08:10Z-
dc.date.available2018-03-15T20:30:51Z-
dc.date.created2018-02-20T11:08:09.384+01:00-
dc.date.issued2018-02-20T11:08:09.384+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/8786-
dc.descriptionTS Alkyne H2 L1 Au (k-point mesh 3 x 3 x 1)-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-66-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleTS-C-
dc.typedataset-
dc.date.updated2018-02-20T10:08:10Z-
cml.program.namevaspen
cml.program.version5.3.5en
cml.program.other31Mar14 (build May 07 2014 16:01:45) complexen
cml.shelltypeClosed shellen
cml.energy.value-455.11178451en
cml.energy.unitseVen
cml.formula.genericC20H16Au64N2en
cml.calculationtypeFrequenciesen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Au-NC



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