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Referenced by:
Manuscript title: Exploring the Parameters Controlling Product Selectivity in Electrochemical CO2 Reduction in Competition with Hydrogen Evolution Employing Manganese Bipyridine Complexes
Journal: ACS Catal.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Luthra, Mahika | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2022-11-22T14:39:31Z | - |
dc.date.available | 2023-04-13T08:47:45Z | - |
dc.date.created | 2022-11-22T15:39:29.11+01:00 | - |
dc.date.issued | 2022-11-22T15:39:29.11+01:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/251422 | - |
dc.description | Protonation of 8a(-) on middle amine | - |
dc.publisher | University of Oslo | - |
dc.publisher | Aarhus University | - |
dc.relation | Original title: Exploring the Parameters Controlling Product Selectivity in Electrochemical CO2 Reduction in Competition with Hydrogen Evolution Employing Manganese Bipyridine Complexes DOI: 10.1021/acscatal.2c05951 Journal: ACS Catal. | * |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-192 | - |
dc.relation.uri | http://dx.doi.org/10.1021/acscatal.2c05951 | * |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | CO2 insertion | - |
dc.subject | Protonation | - |
dc.subject | CO2 addition | - |
dc.subject | Proton transfer | - |
dc.subject | Formate rearrangement | - |
dc.title | /Endo_Nm TS-34 | - |
dc.type | dataset | - |
dc.date.updated | 2022-11-22T14:39:31Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | ES64L-G16RevC.01 | en |
cml.method | UTPSSh | en |
cml.basisset | DEF2SVP | en |
cml.multiplicity | 2 | en |
cml.spintype | Unrestricted | en |
cml.shelltype | open | en |
cml.charge | -1 | en |
cml.energy.value | -3874.66819543 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C40H43F3MnN5O8 | en |
cml.calculationtype | Geometry optimization Minimum | en |
cml.hassolvent | true | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 2 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Mn_Macrocyclic_Complexes - DOI: 10.19061/iochem-bd-6-192 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/251422