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dc.contributor.authorFernandez, Gilberto-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2022-10-05T03:54:50Z-
dc.date.available2022-10-05T03:54:50Z-
dc.date.created2022-10-05T05:54:48.211+02:00-
dc.date.issued2022-10-05T05:54:48.211+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/236907-
dc.descriptionint1-
dc.publisherUniversity of California, Davis.-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-176-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectPalladium-
dc.subjectOlefination-
dc.subjectC-H activation-
dc.title/template-2/int1 15_FBIAIA-
dc.typedataset-
dc.date.updated2022-10-05T03:54:50Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodRMN15en
cml.basissetGENen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-2297.09757332en
cml.energy.unitsEhen
cml.formula.genericC44H30N6O2Pden
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:G02 - DOI: 10.19061/iochem-bd-6-176



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/236907

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