Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Vidal López, Anna | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-08-27T17:15:01Z | - |
| dc.date.available | 2021-08-27T17:15:01Z | - |
| dc.date.created | 2021-08-27T19:14:58.936+02:00 | - |
| dc.date.issued | 2021-08-27T19:14:58.936+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/198386 | - |
| dc.description | AdsorptionTest | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | Journal: Nature Catalysis | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-100 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Model_System/Adsorptions/H Model4 | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-08-27T17:15:01Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -239.15988899 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C9HCuMo18O6 | 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_Mo2CTx - DOI: 10.19061/iochem-bd-6-100 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/198386
Item files in Browse 
HTML5 resume (see conditions inside)