Code snippets
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 | 2022-11-22T14:43:49Z | - |
| dc.date.available | 2023-04-13T08:47:39Z | - |
| dc.date.created | 2022-11-22T15:43:46.454+01:00 | - |
| dc.date.issued | 2022-11-22T15:43:46.454+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/251481 | - |
| dc.description | MnBr(-) | - |
| 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 | /Activation_of_Catalyst 1a(-) | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-11-22T14:43:49Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | UTPSSh | en |
| cml.basisset | DEF2SVP DEF2TZVP/GEN | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | -1 | en |
| cml.energy.value | -5621.0277082 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C36H39BrMnN5O3 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 4 | 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/100/251481
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