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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/at_O/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -198.95512425; eV | |||
| 6-Nov-2023 | /ag_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 | - | -199.44485315; eV | |||
| 6-Nov-2023 | /ag_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 | - | -198.94436996; eV | |||
| 6-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 | - | -33.02732781; eV | |||
| 6-Nov-2023 | /surface_coverage/cu/o/3/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -36.97459834; eV | |||
| 6-Nov-2023 | /surface_coverage/cu/o/1/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -27.93388514; eV | |||
| 6-Nov-2023 | /surface_coverage/ni/h/7/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -75.62314982; eV | |||
| 6-Nov-2023 | /surface_coverage/ni/h/5/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -69.72395402; eV | |||
| 6-Nov-2023 | /surface_coverage/ni/h/8/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -77.78444438; eV | |||
| 6-Nov-2023 | /surface_coverage/ni/h/6/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -73.22579410; eV |
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