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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 Field | Value | Language |
|---|---|---|
| dc.contributor.author | Serapian, Stefano | - |
| dc.date.accessioned | 2016-01-29T10:52:47Z | - |
| dc.date.available | 2016-01-29T10:52:47Z | - |
| dc.date.created | 2016-01-29T11:52:46.396+01:00 | - |
| dc.date.issued | 2016-01-29T11:52:46.396+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/232 | - |
| dc.description | TS5(Opt) | - |
| dc.relation | Original 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.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-2 | - |
| dc.title | TS5(Opt) | - |
| dc.date.updated | 2016-01-29T10:52:47Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RPBEPBE | en |
| cml.basisset | 6-311G(d,p) | en |
| cml.basisset | LANL2DZ | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 1 | en |
| cml.energy.value | -5146.11839579 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C84H88IrN8O18 | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand - DOI: 10.19061/iochem-bd-1-2 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/232
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