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tropone-crest_conformers-11-large-acetonitrile-ECD-ALL.gjfDownload
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dc.contributor.authorKiriakidi, Sofia
dc.date.accessioned2025-11-11T10:55:30Z-
dc.date.available2025-11-11T11:54:47.254363+01:00
dc.date.available2025-11-11T10:55:30Z-
dc.date.created2025-11-11T11:54:47.254363+01:00
dc.date.issued2025-11-11T11:54:47.254363+01:00
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/479881-
dc.description.abstractconf11-TDDFT
dc.publisherBarcelona Supercomputing Center
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-602-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2025
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.title/TD-DFT_and_CREST conf11-TDDFT
dc.typedataset
cml.program.nameGaussian
cml.program.version16
cml.program.otherES64L-G16RevA.03
cml.methodRCAM-B3LYP
cml.methodTD-FC
cml.methodRwB97XD
cml.methodRM062X
cml.basisset6-311++G(2D,P)
cml.multiplicity1
cml.spintypeRestricted Restricted Restricted
cml.charge0
cml.energy.value-925.4379761
cml.energy.unitsEh
cml.formula.genericC22H20O
cml.calculationtypeSingle point Structure
cml.hassolventfalse
cml.hasvibrationalfrequenciesfalse
cml.numberofjobs3
cml.hasmolecularorbitalsfalse
Appears in Collections:Data_for_Enantioselective_Pd-catalyzed_Electrochemical_Dearomati - DOI: 10.19061/iochem-bd-6-602

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