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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Apr-2021 | /CeO2/CeO2_111/O_vacancy NN_NNN | Davo, Arantxa | vasp; 5.4.1; 24Jun15 (build Dec 20 2017 16:26:21) complex | Geometry optimization | DFT | - | -282.03350315; eV | |||
| 15-Apr-2021 | /CeO2/CeO2_111/O_vacancy/OH_on_1vac_slab 2OH-vac | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -290.76264862; eV | |||
| 15-Apr-2021 | /CeO2/CeO2_111/O_vacancy/OH_on_1vac_slab 1OH-vac | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -286.40137083; eV | |||
| 15-Apr-2021 | /CeO2/CeO2_111/OH 1OH | Davo, Arantxa | vasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complex | Geometry optimization | DFT | - | -293.83484836; eV | |||
| 15-Apr-2021 | /CeO2/CeO2_111/OH 3OH | Davo, Arantxa | vasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complex | Geometry optimization | DFT | - | -303.00268834; eV | |||
| 15-Apr-2021 | /CeO2/CeO2_111/OH 4OH | Davo, Arantxa | vasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complex | Geometry optimization | DFT | - | -307.57530931; eV | |||
| 15-Apr-2021 | /CeO2 ceria-bulk | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -97.93863342; eV | |||
| 15-Apr-2021 | /Ru/Ru_0001/H 4H | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -154.20913403; eV | |||
| 15-Apr-2021 | /CeO2/CeO2_111/O_vacancy/OH_on_1vac_slab 3OH-vac | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -295.16627788; eV | |||
| 15-Apr-2021 | /Ru/Ru_0001/2H_CO2 2H_CO2 | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -168.95783331; eV |
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