Search
Add filters:
Use filters to refine the search results.
Item hits:
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-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 | ||||
19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-15-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -354.62551974; 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 | ||||
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 | /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 |
Results 71-80 of 648 (Search time: 0.002 seconds).
Discover
Subject