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Manuscript title: Revealing the mechanistic features of an electrosynthetic catalytic reaction and the role of redox mediators through DFT calculations and microkinetic modeling
Journal: Chem. Eur. J.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Díaz-Ruiz, Marina | - |
| dc.date.accessioned | 2024-01-08T10:02:43Z | - |
| dc.date.available | 2024-05-13T07:49:07Z | - |
| dc.date.created | 2024-01-08T11:02:41.731+01:00 | - |
| dc.date.issued | 2024-01-08T11:02:41.731+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/66001 | - |
| dc.description | Br2 | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Revealing the mechanistic features of an electrosynthetic catalytic reaction and the role of redox mediators through DFT calculations and microkinetic modeling Journal: Chem. Eur. J. | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | Br2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-01-08T10:02:43Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | CC-PVTZ GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -5148.4584735 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | Br2 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Copper_organic_electrosynthesis - DOI: 10.19061/iochem-bd-1-299 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/66001
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