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Manuscript title: Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.5b12646

Full metadata record
DC FieldValueLanguage
dc.contributor.authorSerapian, Stefano-
dc.date.accessioned2016-01-29T10:51:57Z-
dc.date.available2016-01-29T10:51:57Z-
dc.date.created2016-01-29T11:51:56.519+01:00-
dc.date.issued2016-01-29T11:51:56.519+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/202-
dc.descriptionTS3(Opt)-
dc.relationOriginal title: Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand DOI: 10.1021/jacs.5b12646 Journal: J. Am. Chem. Soc.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-2-
dc.titleTS3(Opt)-
dc.date.updated2016-01-29T10:51:57Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRPBEPBEen
cml.basisset6-311G(d,p)en
cml.basissetLANL2DZen
cml.multiplicity1 1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge1 1en
cml.energy.value-5146.12281564en
cml.energy.unitsEhen
cml.formula.genericC84H88IrN8O18en
cml.calculationtypeGeometry optimization TSen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/202

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