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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | /benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-revPBE-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -353.64122478; eV | |||
| 19-Jan-2022 | /benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-revPBE-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -347.09570405; eV | |||
| 19-Jan-2022 | /benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-PBE-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -381.73106947; eV | |||
| 19-Jan-2022 | /benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-PBE-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -374.64803901; eV | |||
| 19-Jan-2022 | /benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-BEEF-Clean | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -300.07534098; eV | |||
| 19-Jan-2022 | /benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-BEEF-Clean | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -294.03778506; eV | |||
| 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-20-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -346.99843009; eV |
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