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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Morales-Vidal, Jordi | |
dc.date.accessioned | 2025-09-15T10:35:13Z | - |
dc.date.available | 2025-10-19T11:34:25Z | - |
dc.date.created | 2025-09-15T12:34:47.821809+02:00 | |
dc.date.issued | 2025-09-15T12:34:47.821809+02:00 | |
dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/103181 | - |
dc.description.abstract | Adsorption of butyramide on Ru surface | |
dc.publisher | Institute of Chemical Research of Catalonia | |
dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025 | |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
dc.title | /Butyramide Ru-amide | |
dc.type | dataset | |
cml.program.name | vasp | |
cml.program.version | 5.4.4 | |
cml.program.other | 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | |
cml.method | DFT | |
cml.shelltype | Closed shell | |
cml.energy.value | -1855.40025347 | |
cml.energy.units | eV | |
cml.formula.generic | C4H9NORu198 | |
cml.calculationtype | Geometry optimization | |
cml.hassolvent | false | |
cml.hasvibrationalfrequencies | false | |
cml.numberofjobs | 1 | |
cml.hasmolecularorbitals | false | |
Appears in Collections: | RuNi_plastics - DOI: 10.19061/iochem-bd-1-361 |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/103181