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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Van Hout, Thomas | |
| dc.date.accessioned | 2025-07-23T09:04:18Z | - |
| dc.date.available | 2025-12-02T10:01:19Z | - |
| dc.date.created | 2025-07-23T10:53:54.254645+02:00 | |
| dc.date.issued | 2025-07-23T10:53:54.254645+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/101424 | - |
| dc.description.abstract | adsorption configuration 1 | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-396 | - |
| 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 | /TiO2(110)/CxHyO/Propan-2-one/hollow_M5c-Obr config_1 | |
| dc.type | dataset | |
| cml.program.name | vasp | |
| cml.program.version | 5.4.4 | |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | |
| cml.method | DFT | |
| cml.shelltype | Closed shell | |
| cml.energy.value | -1138.57385118 | |
| cml.energy.units | eV | |
| cml.formula.generic | C3H6O81Ti40 | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | DFT database associated to GAME-Net-Ox - DOI: 10.19061/iochem-bd-1-396 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/101424
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