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dc.contributor.authorDeng, Chao-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2020-08-26T02:49:08Z-
dc.date.available2020-08-26T02:49:08Z-
dc.date.created2020-08-26T04:49:04.984+02:00-
dc.date.issued2020-08-26T04:49:04.984+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/194803-
dc.description1a-
dc.publisherBarcelona Supercomputing Center-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-44-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title1a-
dc.typedataset-
dc.date.updated2020-08-26T02:49:07Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodRM06en
cml.basisset6-31G** 6-31G* GENen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-784.028444291en
cml.energy.unitsEhen
cml.formula.genericC10H12NPen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:1a - DOI: 10.19061/iochem-bd-6-44



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/194803

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