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dc.contributor.authorFondevila, Adiran J. De Aguirre-
dc.date.accessioned2019-01-24T10:47:47Z-
dc.date.available2019-01-24T10:47:47Z-
dc.date.created2019-01-24T11:47:46.348+01:00-
dc.date.issued2019-01-24T11:47:46.348+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/17784-
dc.descriptionBSSE-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-108-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectPhotoredox catalysis-
dc.subjectReaction mechanisms-
dc.subjectDensity functional theory-
dc.subjectNickel catalysis-
dc.title/Beta-Hydride_Elimination TS-iodine-4-12-
dc.typedataset-
dc.date.updated2019-01-24T10:47:47Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRB3LYPen
cml.basisset6-311++G**en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-2095.6714676en
cml.energy.unitsEhen
cml.formula.genericC43H60IN3NiOen
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Ni-Photocatalyst_Indoline_Synthesis



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