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dc.contributor.authorKiriakidi, Sofia-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2023-01-21T11:26:41Z-
dc.date.available2023-01-21T11:26:41Z-
dc.date.created2023-01-21T12:26:33.789+01:00-
dc.date.issued2023-01-21T12:26:33.789+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/270695-
dc.descriptionnitrene triplet-
dc.publisherUniversidad de Vigo-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlenitrene_triplet-
dc.typedataset-
dc.date.updated2023-01-21T11:26:41Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevC.01en
cml.methodUB3PW91en
cml.basissetDEF2SVPen
cml.multiplicity3en
cml.spintypeUnrestricteden
cml.charge0en
cml.energy.value-285.9907777en
cml.energy.unitsEhen
cml.formula.genericC6H5Nen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs5en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Nitrobenzyl_to_aniline_reduction_mechanism - DOI: 10.19061/iochem-bd-6-204



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/270695

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