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dc.contributor.authorvon Wolff, Niklas-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2021-11-17T09:55:12Z-
dc.date.available2023-05-01T13:51:34Z-
dc.date.created2021-11-17T10:55:10.45+01:00-
dc.date.issued2021-11-17T10:55:10.45+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/200285-
dc.descriptionEster 68-
dc.publisherBarcelona Supercomputing Center-
dc.relationDOI: 10.1039/D3DD00029J*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-118-
dc.relation.urihttp://dx.doi.org/10.1039/D3DD00029J*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleE068-
dc.typedataset-
dc.date.updated2021-11-17T09:55:12Z-
cml.program.nameOrcaen
cml.program.version4.2.1en
cml.program.otherRELEASEen
cml.methodRKSen
cml.basissetdef2-TZVPPen
cml.basissetdef2-TZVPP/Cen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-422.25839940en
cml.energy.unitsEhen
cml.formula.genericC5H10O3en
cml.calculationtypeSingle pointen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Predicting_Ruthenium_Catalysed_Hydrogenation_Machine_Learning - DOI: 10.19061/iochem-bd-6-118



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/200285

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