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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 | 2022-11-22T14:37:56Z | - |
| dc.date.available | 2023-04-13T08:47:46Z | - |
| dc.date.created | 2022-11-22T15:37:53.766+01:00 | - |
| dc.date.issued | 2022-11-22T15:37:53.766+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/251401 | - |
| dc.description | Mn-H in open system with TPSS functional and basis set combination II | - |
| 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 | /Benchmarking_for_Open_System 4a_open_tpss_II | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-11-22T14:37:56Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RTPSSTPSS | en |
| cml.basisset | DEF2TZVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -2954.1462372 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C35H39MnN4O3 | 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: | 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/100/251401
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