Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño Maqueda, Manuel Angel | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2022-05-23T12:34:52Z | - |
| dc.date.available | 2022-12-13T07:14:14Z | - |
| dc.date.created | 2022-05-23T14:34:48.11+02:00 | - |
| dc.date.issued | 2022-05-23T14:34:48.11+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/215819 | - |
| dc.description | FAL on CoCu, flat configuration, 4 Cl | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /CoCu_fcc FAL-flat-4-Cl | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-05-23T12:34:52Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Mar 04 2022 11:11:02) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -779.42087348 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C5H6Cl4Co95CuO2 | 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: | Cl_effect_on_FUR_selectivity - DOI: 10.19061/iochem-bd-6-129 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/215819
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