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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | Odes-CuₘOₙ₋₁-site-20-sol-on | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1433.81554369; eV | |||
| 5-May-2020 | Odes-CuₘOₙ₋₁-site-4-sol-on | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1802.33005770; eV | |||
| 5-May-2020 | Odes-CuₘOₙ₋₁-site-8 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1821.28244481; eV | |||
| 5-May-2020 | 4T-red-O-site-7 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1844.58063445; eV | |||
| 5-May-2020 | 4T-red-CO₂-site-14 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1863.19038472; eV | |||
| 5-May-2020 | 4T-red-CO₂-site-10 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1862.84860214; eV | |||
| 5-May-2020 | Odes-CuₘOₙ-site-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1841.87077807; eV | |||
| 5-May-2020 | XPS-4T-red-Cu-2p-252 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.24333971; eV | |||
| 5-May-2020 | pourbaix-6L-ox-sol-off | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1903.28370732; eV | |||
| 5-May-2020 | Odes-freq-site-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1841.87115533; eV |
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