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 | /benchmark-defects-OH 2OH-doped-Ni(100)-3x3-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -384.99468414; eV | ||||
19-Jan-2022 | /benchmark-defects-OH 3OH-doped-Ni(100)-3x3-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -394.06626157; eV | ||||
19-Jan-2022 | /benchmark-defects-OH 4OH-doped-Ni(100)-3x3-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -400.13444674; eV | ||||
19-Jan-2022 | /benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -397.42784451; eV | ||||
19-Jan-2022 | /benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -409.54663142; eV | ||||
19-Jan-2022 | /benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -406.53663835; eV | ||||
19-Jan-2022 | /benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -388.77969314; eV | ||||
19-Jan-2022 | /benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -392.07530424; eV | ||||
19-Jan-2022 | /benchmark-CO-adsorption Ni(100)-3x3-PBE-CO-fcc | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -385.66163537; eV | ||||
19-Jan-2022 | /benchmark-CO-adsorption Ni(100)-3x3-BEEF-CO-fcc | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -305.45427351; eV |
Results 71-80 of 817 (Search time: 0.002 seconds).
Discover
Subject
Method
- 817 DFT