ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Morales-Vidal, Jordi | - |
| dc.date.accessioned | 2025-01-07T16:55:54Z | - |
| dc.date.available | 2025-01-08T10:13:35Z | - |
| dc.date.created | 2025-01-07T17:55:53.049031+01:00 | - |
| dc.date.issued | 2025-01-07T17:55:53.049031+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/96279 | - |
| dc.description | Transition state associated with the formation of dehydrogenated heptane on RuNi | - |
| 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 RuNi-C7-H-TS | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-01-07T16:55:54Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -1468.69774839 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C7H16Ni109Ru89 | 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/100/96279
Item files in Browse 
HTML5 resume (see conditions inside)