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DCE_EDA_Br_butene_Ph.inDownload
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dc.contributor.authorRocha Guimaraes, Ana Beatriz
dc.date.accessioned2025-05-20T09:54:33Z-
dc.date.available2025-09-25T07:54:15Z-
dc.date.created2025-05-20T11:53:27.580797+02:00
dc.date.issued2025-05-20T11:53:27.580797+02:00
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/97561-
dc.description.abstractEDA_complex
dc.publisherUniversity of Bayreuth
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-402-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleEDA_complex
dc.typedataset
cml.program.nameGaussian
cml.program.version16
cml.program.otherAM64L-G16RevA.03
cml.methodRB3LYP
cml.basissetDEF2SVP
cml.multiplicity1
cml.spintypeRestricted
cml.shelltypeClosed
cml.charge0
cml.energy.value-3847.63730447
cml.energy.unitsEh
cml.formula.genericC11H12BrF3O2S
cml.calculationtypeGeometry optimization Minimum
cml.hassolventtrue
cml.hasvibrationalfrequenciestrue
cml.numberofjobs2
cml.hasmolecularorbitalsfalse
Appears in Collections:_Light-Driven_Difunctionalization - DOI: 10.19061/iochem-bd-1-402



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