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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dattila, Federico | - |
| dc.date.accessioned | 2024-03-26T11:51:38Z | - |
| dc.date.available | 2024-10-04T15:52:06Z | - |
| dc.date.created | 2024-03-26T12:51:37.57219+01:00 | - |
| dc.date.issued | 2024-03-26T12:51:37.57219+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/68113 | - |
| dc.description | DFT Energy: methylated BMIM: + *H on a Ag(111)-(3x3) supercell with C3 as active hydrogen. | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| 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.subject | Imidazolium | - |
| dc.subject | Carbon monoxide | - |
| dc.subject | Anion effect | - |
| dc.subject | Electrochemical CO₂ reduction | - |
| dc.subject | Ionic liquids | - |
| dc.subject | Ag | - |
| dc.subject | Surface poisoning | - |
| dc.title | /redCO2 Ag(111)-(3x3)-BMIM(CH3)-CO2CH3-BMIM+H-C3 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-03-26T11:51:38Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -295.18780938 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C11H20N2O2Ag36 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | descriptors-IL - DOI: 10.19061/iochem-bd-1-306 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/68113
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