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Manuscript title: Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh)

Journal: ACS Catal.

DOI: 10.1021/acscatal.2c03748

Full metadata record
DC FieldValueLanguage
dc.contributor.authorSkjelstad, Bastian Bjerkem-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2022-07-25T12:26:13Z-
dc.date.available2022-09-25T09:23:48Z-
dc.date.created2022-07-25T14:26:10.976+02:00-
dc.date.issued2022-07-25T14:26:10.976+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/216746-
dc.description2S+1=5-
dc.publisherUniversity of Oslo-
dc.publisherHokkaido University-
dc.relationOriginal title: Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh) DOI: 10.1021/acscatal.2c03748 Journal: ACS Catal.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-153-
dc.relation.urihttp://dx.doi.org/10.1021/acscatal.2c03748*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/rh rh_5-
dc.typedataset-
dc.date.updated2022-07-25T12:26:13Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevC.01en
cml.methodUTPSShen
cml.basissetDEF2SVP DEF2TZVPen
cml.multiplicity5en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge0en
cml.energy.value-6295.2382329en
cml.energy.unitsEhen
cml.formula.genericC23H27Co3N3O13Rhen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs4en
cml.hasmolecularorbitalsfalseen
Appears in Collections:cubanes - DOI: 10.19061/iochem-bd-6-153



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