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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/second_vacancy_replenishment/at_O/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -207.02071842; eV | |||
| 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 | /ag_metal_electrode/second_pcet/at_C/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -203.70223316; eV | |||
| 6-Nov-2023 | /ag_metal_electrode/second_pcet/at_O/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -203.71151595; 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/acetophenone_adsorption/at_O/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -272.10960639; 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 | /au_metal_electrode/first_pcet/at_O/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -272.41261410; eV |
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