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000104437-Density.cube.gzDownload
000104437-Potential.cube.gzDownload
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DC FieldValueLanguage
dc.contributor.authorCentral, ioChem-BD-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2017-08-05T02:06:29Z-
dc.date.available2017-08-05T02:06:29Z-
dc.date.created2017-08-05T04:06:21.899+02:00-
dc.date.issued2017-08-05T04:06:21.899+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/87187-
dc.description000104437-
dc.publisherBarcelona Supercomputing Center-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title000104437-
dc.typedataset-
dc.date.updated2017-08-05T02:06:28Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRPBEPBEen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-783.822280680en
cml.energy.unitsEhen
cml.formula.genericC13H15NO3en
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/100/87187

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