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Manuscript title: Origins of High Kinetic (E)-Selectivity in Alkene Isomerization by a CpRu(PN) Catalyst: a Combined Experimental and Computational Approach

Journal: ACS Catal.

DOI: 10.1021/acscatal.0c03497

Full metadata record
DC FieldValueLanguage
dc.contributor.authorCooksy, Andrew-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2023-12-05T19:00:50Z-
dc.date.available2023-12-05T19:00:50Z-
dc.date.created2023-12-05T20:00:49.107+01:00-
dc.date.issued2023-12-05T20:00:49.107+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/314679-
dc.descriptionexoE_07 B3LYP/cc-PVDZ opt + freq, MN15/cc-pVTZ/COSMO-
dc.publisherSan Diego State University-
dc.relationOriginal title: Origins of High Kinetic (E)-Selectivity in Alkene Isomerization by a CpRu(PN) Catalyst: a Combined Experimental and Computational Approach DOI: 10.1021/acscatal.0c03497 Journal: ACS Catal.-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-319-
dc.relation.urihttp://dx.doi.org/10.1021/acscatal.0c03497-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleexoE_07-
dc.typedataset-
dc.date.updated2023-12-05T19:00:50Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherES64L-G09RevD.01en
cml.methodRB3LYPen
cml.basissetGENECPen
cml.spintypeRestricteden
cml.calculationtypeSingle point Structureen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Grotjahn_zipper_butene_rxn - DOI: 10.19061/iochem-bd-6-319

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Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/314679

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