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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 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-CO-top | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -309.04828711; eV | ||||
19-Jan-2022 | /benchmark-CO-adsorption 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 | - | -341.87135828; eV | ||||
19-Jan-2022 | /benchmark-CO-adsorption 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 | - | -368.75094723; eV | ||||
19-Jan-2022 | /benchmark-CO-adsorption Ni(100)-3x3-BEEF-Clean | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -289.90211575; eV | ||||
19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-1-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -367.82570715; eV | ||||
19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-2-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -366.67092828; eV | ||||
19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-3-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -365.33338415; eV | ||||
19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-5-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -362.24126487; eV |
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