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DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRPBEPBEen
cml.basisset6-311G(d,p)en
cml.basissetLANL2DZen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge1en
cml.energy.value-5146.12281564en
cml.energy.unitsEhen
cml.formula.genericC84H88IrN8O18en
cml.calculationtypeGeometry optimization Structureen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCC(O)NC1CC2OC3CC4OC5CC(NC(C)O)C(CC5OC5CC6OC7CC(NC(C)O)C(CC7OC7CC8OC9CC(NC(C)O)C(CC9OC9CC(OC2CC1NC(C)O)C1CC9C(C)C8CC7C(C)C6CC5C(C)C4CC3C1C)NC(C)O)NC(C)O)NC(C)O.C[O-3](C)[Ir]123(C4CCC1C2CCC43)[O-3](C)Cen
dc.contributor.authorSerapian, Stefano-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2016-01-29T10:52:06Z-
dc.date.accessioned2019-05-04T09:38:42Z-
dc.date.available2016-01-29T10:52:06Z-
dc.date.available2019-05-04T09:38:42Z-
dc.date.created2016-01-29T11:52:04.861+01:00-
dc.date.issued2016-01-29T11:52:04.861+01:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/2133-
dc.descriptionTS3(Freq)-
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(Freq)-
dc.date.updated2016-01-29T10:52:06Z-
Appears in Collections:Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand

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Referenced by:

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



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/2133

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