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Manuscript title: Intimate Relationship between C‒I Reductive Elimination, Aryl Scrambling and Isomerization Processes in Au(III) Complexes
Journal: Chem. Commun.
DOI: 10.1039/D2CC06415D
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Peñas-Defrutos, Marconi N. | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-11-24T12:55:34Z | - |
| dc.date.available | 2023-01-24T11:01:24Z | - |
| dc.date.created | 2022-11-24T13:55:31.54+01:00 | - |
| dc.date.issued | 2022-11-24T13:55:31.54+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/251525 | - |
| dc.description | Opt-Freq | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | Original title: Intimate Relationship between C‒I Reductive Elimination, Aryl Scrambling and Isomerization Processes in Au(III) Complexes DOI: 10.1039/D2CC06415D Journal: Chem. Commun. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-193 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D2CC06415D | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /TS-C-C-coupling TS-CC-from-2Cl | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-11-24T12:55:33Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RwB97XD | en |
| cml.basisset | GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -1 | en |
| cml.energy.value | -3952.43886105 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C12Cl6F6Au | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Gold-scrambling-CCvsCI - DOI: 10.19061/iochem-bd-6-193 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/251525
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