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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Nov-2023 | /ni_metal_electrode/acetophenone_adsorption/physisorption/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -517.58982264; eV | |||
| 6-Nov-2023 | /ni_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 | - | -517.29234287; eV | |||
| 6-Nov-2023 | /ni_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 | - | -516.90436073; eV | |||
| 6-Nov-2023 | /ni_metal_electrode/first_pcet/at_C/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -515.98633781; eV | |||
| 6-Nov-2023 | /surface_coverage/pt/o/3/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -82.28349253; eV | |||
| 6-Nov-2023 | /surface_coverage/pt/o/4/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -86.28722515; eV | |||
| 6-Nov-2023 | /surface_coverage/pt/oh/1/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -76.32294425; eV | |||
| 6-Nov-2023 | /surface_coverage/pt/o/2/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -77.61017595; eV | |||
| 7-Nov-2023 | /surface_coverage/cu/o/2/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -14.79282358; eV | |||
| 7-Nov-2023 | /surface_coverage/zn/o/2/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | 23.87551734; eV |
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