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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | XPS-4T-ox-Cu-2p-423 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2203.83030331; eV | |||
 | 5-May-2020 | pourbaix-Cu₂O-sol-off | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -1921.07495614; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-8-sol-off | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1795.25787446; eV | |||
 | 5-May-2020 | XPS-4R-ox-O-1s-484 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2053.14266999; eV | |||
 | 5-May-2020 | XPS-4T-ox-O-1s-484 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2055.76754056; eV | |||
 | 5-May-2020 | XPS-SY-red-O-1s-360 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1575.61716262; eV | |||
 | 5-May-2020 | 4T-ox-final | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1918.68143901; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-7-sol-off | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1795.25787446; eV | |||
 | 5-May-2020 | 6L-red-(Oₛₛ)OCCO(Oₛₛ)-site-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1860.29098719; eV | |||
 | 5-May-2020 | XPS-4R-red-O-1s-407 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1943.27969049; eV |
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