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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Morales-Vidal, Jordi | - |
| dc.date.accessioned | 2025-01-08T08:43:11Z | - |
| dc.date.available | 2025-01-08T10:13:25Z | - |
| dc.date.created | 2025-01-08T09:43:09.521852+01:00 | - |
| dc.date.issued | 2025-01-08T09:43:09.521852+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/96378 | - |
| dc.description | Transition state associated with the formation of C1 and C5 fragments on RuNi-d | - |
| 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/RuNi-d RuNi-d-C1-C5-TS | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-01-08T08:43:11Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -1515.41289152 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C6H13Ni89Ru109 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| 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/100/96378
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