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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Apr-2021 | /Ru/Ru_0001/H 2H | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -146.31876173; eV | |||
| 15-Apr-2021 | /Ru/Ru_0001/H/1H top | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -141.86035934; eV | |||
| 15-Apr-2021 | /Ru Ru-bulk | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 03 2018 15:26:03) complex | Geometry optimization | DFT | - | -18.37901167; eV | |||
| 15-Apr-2021 | /Ru/Ru_0001/H/1H bridge | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -142.33415251; eV | |||
| 15-Apr-2021 | /Ru/Ru_0001/H/1H fcc | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -142.33421042; eV | |||
| 15-Apr-2021 | /Ru/Ru_0001/H/1H hcp | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -142.29966361; eV | |||
| 15-Apr-2021 | /Ru/Ru_0001/H 3H | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -150.28401185; eV | |||
| 15-Apr-2021 | /Molecules CH4 | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-only | Geometry optimization | DFT | - | -24.04060126; eV | |||
| 15-Apr-2021 | /Molecules CO2 | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-only | Geometry optimization | DFT | - | -22.96490622; eV | |||
| 15-Apr-2021 | /Molecules CO | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-only | Geometry optimization | DFT | - | -14.79043643; eV |
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