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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2022 | /benchmark-CO-adsorption Ni(100)-3x3-PBE-CO-top | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -385.33577978; eV | |||
 | 19-Jan-2022 | /benchmark-CO-adsorption Ni(100)-3x3-PBE-CO-bridge | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -385.57600623; eV | |||
 | 19-Jan-2022 | /benchmark-CO-adsorption Ni(100)-3x3-BEEF-CO-bridge | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -305.53519679; eV | |||
 | 19-Jan-2022 | /benchmark-CO-adsorption Ni(100)-3x3-BEEF-CO-top | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -305.44282895; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-0-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -375.45473169; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-2-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.96840731; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-1-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -374.82600592; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-3-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -372.93035825; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-10-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -362.38496864; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-5-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -370.34733570; eV |
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