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dc.contributor.authorDeSnoo, William-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2023-11-14T18:31:59Z-
dc.date.available2023-11-14T18:31:59Z-
dc.date.created2023-11-14T19:31:56.524+01:00-
dc.date.issued2023-11-14T19:31:56.524+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/314032-
dc.descriptionNEt3-
dc.publisherBarcelona Supercomputing Center-
dc.publisherUniversity of California Davis-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-309-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleNEt3-
dc.typedataset-
dc.date.updated2023-11-14T18:31:58Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodRPBE1PBEen
cml.basissetDEF2SVPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-291.861529910en
cml.energy.unitsEhen
cml.formula.genericC6H15Nen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:SI - DOI: 10.19061/iochem-bd-6-309



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