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000107500-Density.cube.gzDownload
000107500-Potential.cube.gzDownload
000107500.out.gzDownload
000107500.inDownload
output.cmlDownload
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DC FieldValueLanguage
dc.contributor.authorCentral, ioChem-BD-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2017-08-01T23:01:18Z-
dc.date.available2017-08-01T23:01:18Z-
dc.date.created2017-08-02T01:01:11.465+02:00-
dc.date.issued2017-08-02T01:01:11.465+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/84990-
dc.description000107500-
dc.publisherBarcelona Supercomputing Center-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title000107500-
dc.typedataset-
dc.date.updated2017-08-01T23:01:17Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRPBEPBEen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-1316.70232459en
cml.energy.unitsEhen
cml.formula.genericC 8 H 7 Cl 1 O 2 S 1en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
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