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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2024 | step | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | 19.30369801; eV | |||
| 14-Feb-2024 | frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | 63.72655522; eV | |||
| 14-Feb-2024 | bare_surface | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -6.37023661; eV | |||
| 14-Feb-2024 | bare_surface | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | 17.68357472; eV | |||
| 14-Feb-2024 | most_stable | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | 64.58607274; eV | |||
| 14-Feb-2024 | most_stable | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | 55.12300010; eV | |||
| 14-Feb-2024 | frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | 55.12300318; eV | |||
| 14-Feb-2024 | frequency | Ciotti, Anna | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | 66.27745148; eV | |||
| 14-Feb-2024 | most_stable_no_vacancy | Ciotti, Anna | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | 62.99251884; eV | |||
| 14-Feb-2024 | frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | 76.36961726; eV |
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