ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | de Souza, Eugenio | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-02-16T11:50:14Z | - |
| dc.date.available | 2021-02-16T11:50:14Z | - |
| dc.date.created | 2021-02-16T12:50:11.531+01:00 | - |
| dc.date.issued | 2021-02-16T12:50:11.531+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/195403 | - |
| dc.description | xxx | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-77 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | CO2_ZrO2-V(1) | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-02-16T11:50:14Z | - |
| cml.program.name | QuantumEspresso | en |
| cml.program.version | 6.3 | en |
| cml.method | PBE | en |
| cml.basisset | Ultrasoft | en |
| cml.shelltype | Open | en |
| cml.charge | 0 | en |
| cml.energy.value | -108137.696402 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | CO97Zr48 | 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: | CO2@ZrO2___CO2@Ca-ZrO2 - DOI: 10.19061/iochem-bd-6-77 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/195403
Item files in Browse 
HTML5 resume (see conditions inside)