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dc.contributor.authorJesus, Jover
dc.contributor.authorHeras Domingo, Javier
dc.date.accessioned2026-04-21T09:34:58Z-
dc.date.available2026-04-21T09:34:49.913999Z
dc.date.available2026-04-21T09:34:58Z-
dc.date.created2026-04-21T09:34:49.913999Z
dc.date.issued2026-04-21T09:34:49.913999Z
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/493219-
dc.description.abstractRA
dc.description.sponsorshipMaria de Maeztu program
dc.description.sponsorshipBarcelona Supercomputing Center
dc.publisherBarcelona Supercomputing Center
dc.relationJournal: Organometallics
dc.relation.ispartofOrganometallics
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-650-
dc.relation.isreferencedbyCEX2021-001202-M
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2026
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectCopper
dc.subjectAlkynes
dc.subjectSonogashira coupling
dc.subjectHomogeneous catalysis
dc.title/cycle RA
dc.typedataset
cml.program.nameGaussian
cml.program.version09
cml.program.otherES64L-G09RevD.01
cml.methodUB3LYP
cml.basisset6-31G(D)
cml.multiplicity2
cml.spintypeUnrestricted
cml.shelltypeopen
cml.charge0
cml.energy.value-826.687819420
cml.energy.unitsEh
cml.formula.genericC18H18NO
cml.calculationtypeGeometry optimization TS
cml.hassolventtrue
cml.hasvibrationalfrequenciestrue
cml.numberofjobs2
cml.hasmolecularorbitalsfalse
Appears in Collections:Cu_Sonogashira - DOI: 10.19061/iochem-bd-6-650

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