Actions:

View dataDownload geometry
Files in This Item:
File  
000070185-Density.cube.gzDownload
000070185-Potential.cube.gzDownload
000070185.out.gzDownload
000070185.inDownload
output.cmlDownload
Full metadata record
DC FieldValueLanguage
dc.contributor.authorCentral, ioChem-BD-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2017-06-09T06:52:44Z-
dc.date.available2017-06-09T06:52:44Z-
dc.date.created2017-06-09T08:52:34.992+02:00-
dc.date.issued2017-06-09T08:52:34.992+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/47399-
dc.description000070185-
dc.publisherBarcelona Supercomputing Center-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title000070185-
dc.typedataset-
dc.date.updated2017-06-09T06:52:42Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRPBEPBEen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-2715.54863697en
cml.energy.unitsEhen
cml.formula.genericC 12 F 21 N 3en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:PubChemDFT



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/47399

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