Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
000109585-Density.cube.gzDownload
000109585-Potential.cube.gzDownload
000109585.out.gzDownload
000109585.inDownload
output.cmlDownload
Full metadata record
DC FieldValueLanguage
dc.contributor.authorCentral, ioChem-BD-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2017-08-02T03:32:15Z-
dc.date.available2017-08-02T03:32:15Z-
dc.date.created2017-08-02T05:32:09.518+02:00-
dc.date.issued2017-08-02T05:32:09.518+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/85188-
dc.description000109585-
dc.publisherBarcelona Supercomputing Center-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title000109585-
dc.typedataset-
dc.date.updated2017-08-02T03:32:15Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRPBEPBEen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-960.894667351en
cml.energy.unitsEhen
cml.formula.genericC 10 H 23 O 3 P 1en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:PubChemDFT - DOI: 10.19061/iochem-bd-6-3



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/85188

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