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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ibáñez-Alé, Enric | - |
| dc.date.accessioned | 2023-02-03T16:27:40Z | - |
| dc.date.available | 2023-10-30T09:40:51Z | - |
| dc.date.created | 2023-02-03T17:27:39.325+01:00 | - |
| dc.date.issued | 2023-02-03T17:27:39.325+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/53760 | - |
| dc.description | Cu(111) with 1 Cu vacancy with adsorbed CO3 | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Cu111_vac Cu111-1V_Cu_CO3 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-02-03T16:27:40Z | - |
| 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 | -316.48794667 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | CCu79O3 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Cu-CO3 - DOI: 10.19061/iochem-bd-1-265 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/53760
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