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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ibáñez-Alé, Enric | - |
| dc.date.accessioned | 2024-11-28T17:36:16Z | - |
| dc.date.available | 2025-08-29T16:12:28Z | - |
| dc.date.created | 2024-11-28T18:36:14.924633+01:00 | - |
| dc.date.issued | 2024-11-28T18:36:14.924633+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/96154 | - |
| dc.description | Au100 with adsorbed CO3 and 2 explicit H2O with applied potential of -0.8 V vs. RHE | - |
| 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.title | /Grand_Canonical Au100_CO3_2H2O_U-0_8 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-11-28T17:36:16Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.formula.generic | CH4Au72O5 | 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: | Au-CO3 - DOI: 10.19061/iochem-bd-1-305 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/96154
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