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000053717-Density.cube.gzDownload
000053717-Potential.cube.gzDownload
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000053717.inDownload
output.cmlDownload
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DC FieldValueLanguage
dc.contributor.authorCentral, ioChem-BD-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2017-05-22T00:30:02Z-
dc.date.available2017-05-22T00:30:02Z-
dc.date.created2017-05-22T02:29:53.454+02:00-
dc.date.issued2017-05-22T02:29:53.454+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/35171-
dc.description000053717-
dc.publisherBarcelona Supercomputing Center-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title000053717-
dc.typedataset-
dc.date.updated2017-05-22T00:30:00Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRPBEPBEen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-1243.22178746en
cml.energy.unitsEhen
cml.formula.genericC 13 H 14 Cl 1 N 1 O 3en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
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