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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Morales-Vidal, Jordi | |
| dc.date.accessioned | 2025-09-15T10:36:14Z | - |
| dc.date.available | 2025-10-19T11:34:36Z | - |
| dc.date.created | 2025-09-15T12:34:48.23587+02:00 | |
| dc.date.issued | 2025-09-15T12:34:48.23587+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/103228 | - |
| dc.description.abstract | Transition state associated with the formation of C1 and C6 fragments on NiRu-Ni stepped 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 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ni NiRu-Ni-C1-C6-TS | |
| 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 | Open shell | |
| cml.energy.value | -1532.97374067 | |
| cml.energy.units | eV | |
| cml.formula.generic | C7H16Ni90Ru108 | |
| cml.calculationtype | Single point | |
| 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/100/103228
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