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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ciotti, Anna | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-02-14T14:19:50Z | - |
| dc.date.available | 2024-06-17T14:31:04Z | - |
| dc.date.created | 2024-02-14T15:19:48.215+01:00 | - |
| dc.date.issued | 2024-02-14T15:19:48.215+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/319466 | - |
| dc.description | Optimization of the binding mode of nh2 on the Zn electrode with the H vacancy | - |
| dc.publisher | Irish Centre for High End Computing | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.publisher | Trinity College Dublin | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | most_stable_H_vacancy | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-02-14T14:19:50Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | 76.36961744 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | H17NZn64 | 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: | nitrate_reduction | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/319466
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