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 | 2022-03-30T17:27:41Z | - |
| dc.date.available | 2022-12-13T07:14:15Z | - |
| dc.date.created | 2022-03-30T19:27:39.335+02:00 | - |
| dc.date.issued | 2022-03-30T19:27:39.335+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/215606 | - |
| dc.description | Co fcc with 1 Cl | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-129 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Co_fcc Co-1-Cl | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-03-30T17:27:41Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:11:08) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -689.00871171 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | ClCo96 | 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/100/215606
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