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dc.contributor.authorGuo, Wentao-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2023-03-02T03:44:10Z-
dc.date.available2023-07-06T00:09:49Z-
dc.date.created2023-03-02T04:44:07.829+01:00-
dc.date.issued2023-03-02T04:44:07.829+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/278944-
dc.description-
dc.publisherBarcelona Supercomputing Center-
dc.publisherDepartment of Chemistry, UC Davis-
dc.relationDOI: 10.1002/chem.202301551*
dc.relation.urihttp://dx.doi.org/10.1002/chem.202301551*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectisoquinolone-
dc.subjectCopper-
dc.subjectRu-
dc.subjectC-C activation-
dc.subjectalkylation-
dc.subjecttransition metal-
dc.subjectC-H activation-
dc.titleIM2C3(S)-
dc.typedataset-
dc.date.updated2023-03-02T03:44:10Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevC.01en
cml.methodUPBE1PBEen
cml.basissetDEF2SVPPen
cml.multiplicity1en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge0en
cml.energy.value-5896.4196862en
cml.energy.unitsEhen
cml.formula.genericC27H24Cl2Cu2N2O6Ruen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs3en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Ru_cyclopropanol



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