Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ding, Yanyan | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-08-18T11:48:20Z | - |
| dc.date.available | 2022-08-18T11:48:20Z | - |
| dc.date.created | 2022-08-18T13:48:17.437+02:00 | - |
| dc.date.issued | 2022-08-18T13:48:17.437+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216922 | - |
| dc.description | Adsorption of intermediate *HCOO on pure Cu surface | - |
| dc.publisher | Nankai University, People’s Republic of China | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-158 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Absorption | - |
| dc.subject | Ab initio calculations | - |
| dc.title | /Stepped_Cu_structure HCOO_ads | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-08-18T11:48:19Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.1 | en |
| cml.program.other | 24Jun15 (build May 18 2016 17:04:48) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -732.12412154 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | CHCu198O2 | 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: | Binary_Cu-based_catalyst - DOI: 10.19061/iochem-bd-6-158 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216922
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