1. Barcelona Supercomputing Center
  2. BSC host
  3. Hafnium_oxo_clusters

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
Hf6-TD-nofc.runDownload
output.cmlDownload
Full metadata record
DC FieldValueLanguage
dc.contributor.authorBandeira, Nuno-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2022-07-01T11:41:35Z-
dc.date.available2022-07-01T11:41:35Z-
dc.date.created2022-07-01T13:41:32.357+02:00-
dc.date.issued2022-07-01T13:41:32.357+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/216351-
dc.descriptionEquilibrium Geometry - Ground State-
dc.publisherBioISI – BioSystems and Integrative Sciences Institute, Faculdade de Ciências da Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal.-
dc.publisherSchool of Chemistry, University of Glasgow, Glasgow G12 8QQ, U.K.-
dc.publisherSection of Inorganic and Analytical Chemistry, University of Ioannina, Ioannina 45110, Greece-
dc.publisherDepartment of Chemistry, University of Cyprus, Nicosia 1678, Cyprus-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-147-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectDFT-
dc.subjectHafnium-
dc.subjectLuminescence-
dc.titleHf6-
dc.typedataset-
dc.date.updated2022-07-01T11:41:35Z-
cml.program.nameADFen
cml.program.version2019en
cml.methodPBEc revPBExen
cml.basissetTZPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge2en
cml.formula.genericC42H42Hf6N6O29en
cml.calculationtypeSingle pointen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Hafnium_oxo_clusters - DOI: 10.19061/iochem-bd-6-147

Show simple item record


Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/216351

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