Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bruix, Albert | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-10-24T12:11:47Z | - |
| dc.date.available | 2023-10-24T12:11:47Z | - |
| dc.date.created | 2023-10-24T14:11:45.326+02:00 | - |
| dc.date.issued | 2023-10-24T14:11:45.326+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/312309 | - |
| dc.description | 1oxy, dir_Ag20_GCN_1.5 | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | transition metals | - |
| dc.subject | DFT | - |
| dc.subject | nanoparticles | - |
| dc.subject | Silver | - |
| dc.subject | oxygen adsorption | - |
| dc.subject | oxidation | - |
| dc.subject | density functional theory | - |
| dc.subject | Ag | - |
| dc.subject | AgO | - |
| dc.title | 1oxy,_dir_Ag20_GCN_1_5 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-10-24T12:11:47Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.1 | en |
| cml.program.other | 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -45.89290534 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | OAg20 | 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: | Oxidized_Ag_Nanoparticles - DOI: 10.19061/iochem-bd-6-296 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/312309
Item files in Browse 
HTML5 resume (see conditions inside)