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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dattila, Federico | - |
| dc.date.accessioned | 2022-05-28T15:51:15Z | - |
| dc.date.available | 2022-05-28T15:51:15Z | - |
| dc.date.created | 2022-05-28T17:51:14.172+02:00 | - |
| dc.date.issued | 2022-05-28T17:51:14.172+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/39823 | - |
| dc.description | DFT Energy: CH adsorption on Ag(100)-3x3. | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-245 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Explicit solvation | - |
| dc.subject | NiAl | - |
| dc.subject | AuPd | - |
| dc.subject | CuAg | - |
| dc.subject | CO-CO coupling | - |
| dc.subject | CuPd | - |
| dc.subject | Alkali cation | - |
| dc.subject | Electrochemical CO reduction | - |
| dc.subject | Multivalent cation | - |
| dc.subject | Activation energy | - |
| dc.title | /CuAg Ag(711)-3x3-CH | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-05-28T15:51:15Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -133.97209529 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | CHAg48 | 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: | Candidate-materials-COR - DOI: 10.19061/iochem-bd-1-245 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/39823
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