Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
H2PtV6-opt.gjfDownload
output.cmlDownload
Full metadata record
DC FieldValueLanguage
dc.contributor.authorLang, Zhongling-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2021-02-09T16:24:21Z-
dc.date.available2021-02-09T16:24:21Z-
dc.date.created2021-02-09T17:24:18.594+01:00-
dc.date.issued2021-02-09T17:24:18.594+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/195387-
dc.descriptionH2PtV6-opt-
dc.publisherBarcelona Supercomputing Center-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-76-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleH2PtV6-opt-
dc.typedataset-
dc.date.updated2021-02-09T16:24:20Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRM06en
cml.basisset6-31G(D) 6-31G(D,P) LANL2DZ GENen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge-5en
cml.energy.value-2869.84225742en
cml.energy.unitsEhen
cml.formula.genericH2O28PtV9en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Pt-single-atom-POMs - DOI: 10.19061/iochem-bd-6-76



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/195387

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