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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Nov-2023 | /ag_metal_electrode/acetophenone_adsorption/physisorption physisorption | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -199.13066490; eV | |||
| 6-Nov-2023 | /ag_metal_electrode/second_vacancy_replenishment/at_O at_O | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -207.02071481; eV | |||
| 6-Nov-2023 | /ag_metal_electrode/second_pcet/at_C at_C | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -203.70223345; eV | |||
| 6-Nov-2023 | /au_metal_electrode/acetophenone_adsorption/at_O at_O | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -272.10960719; eV | |||
| 6-Nov-2023 | /au_metal_electrode/first_pcet/at_O at_O | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -272.41260374; eV | |||
| 6-Nov-2023 | /pt_metal_electrode/second_vacancy_replenishment/at_C at_C | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -613.10211398; eV | |||
| 6-Nov-2023 | /cu_metal_electrode/first_vacancy_replenishment at_O | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -312.66351263; eV | |||
| 6-Nov-2023 | /cu_metal_electrode/first_pcet/at_C at_C | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -309.25894888; eV | |||
| 6-Nov-2023 | /surface_coverage/au/oh/1 1 | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -32.70732834; eV | |||
| 6-Nov-2023 | /surface_coverage/au/o/4 4 | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -38.21770412; eV |
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