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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ibáñez-Alé, Enric | - |
| dc.date.accessioned | 2023-02-03T16:30:10Z | - |
| dc.date.available | 2023-10-30T09:40:46Z | - |
| dc.date.created | 2023-02-03T17:30:08.554+01:00 | - |
| dc.date.issued | 2023-02-03T17:30:08.554+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/53810 | - |
| dc.description | ODCu-s5 clean bader CHG CONTCAR DOSCAR EIGENVAL e_rel_0.00.25332362 IBZKPT INCAR KPOINTS o_rel_0.00.25332362 OSZICAR OUTCAR OUTCAR_old PCDAT POSCAR POTCAR REPORT run.sh vasprun.xml WAVECAR XDATCAR site | - |
| 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 | /OD-Cu_sites s5 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-02-03T16:30:10Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -1838.40199404 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Cu288O127 | 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: | 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/100/53810
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