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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2021 | NiO(100)-3x3-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -749.77165169; eV | |||
 | 7-Mar-2021 | Ni(100)-3x3-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -385.40293586; eV | |||
 | 7-Mar-2021 | 1O-doped-Ni(100)-3x3-CH2OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -401.34318788; eV | |||
 | 7-Mar-2021 | NiO(100)-3x3-CH2OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -762.35947065; eV | |||
 | 7-Mar-2021 | 4O-doped-Ni(100)-3x3-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -408.71538532; eV | |||
 | 7-Mar-2021 | 3O-doped-Ni(100)-3x3-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -404.14368299; eV | |||
 | 7-Mar-2021 | Ni(100)-3x3-CH2OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -395.65080767; eV | |||
 | 7-Mar-2021 | 4O-doped-Ni(100)-3x3-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -396.22808598; eV | |||
 | 7-Mar-2021 | 2O-doped-Ni(100)-3x3-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -384.52086047; eV | |||
 | 7-Mar-2021 | 3O-doped-Ni(100)-3x3-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -391.57508787; eV |
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