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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Nov-2023 | /surface_coverage/ni/h/8 8 | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -77.77947608; eV | |||
| 6-Nov-2023 | /cu_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 | - | -317.31872680; eV | |||
| 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/physisorption physisorption | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -517.58981425; eV | |||
| 6-Nov-2023 | /cu_metal_electrode/transition_state transition_state | Ciotti, Anna | vasp; 5.4.1; 24Jun15 (build Oct 07 2019 11:31:41) complex | Geometry optimization | DFT | - | -339.00971067; 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/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 | - | -517.29236007; eV | |||
| 6-Nov-2023 | /ni_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 | - | -516.90438665; 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 |
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