Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
3-Bromoquinoline_0_OptFreq.inpDownload
output.cmlDownload
Full metadata record
DC FieldValueLanguage
dc.contributor.authorHaack, Alexander-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2021-11-17T18:49:04Z-
dc.date.available2021-11-17T18:49:04Z-
dc.date.created2021-11-17T19:49:00.894+01:00-
dc.date.issued2021-11-17T19:49:00.894+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/200859-
dc.descriptionOptFreq-
dc.publisherUniversity of Waterloo-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-119-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/bare_ions 3-Bromoquinoline-
dc.typedataset-
dc.date.updated2021-11-17T18:49:04Z-
cml.program.nameOrcaen
cml.program.version5.0.1en
cml.program.otherRELEASEen
cml.basissetdef2-TZVPPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge1en
cml.energy.value-2975.93300069en
cml.energy.unitsEhen
cml.formula.genericC9H7BrNen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Higher-Order-2TT_Testset - DOI: 10.19061/iochem-bd-6-119



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/200859

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