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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-revPBE-CO-top | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -357.91155813; eV | ||||
19-Jan-2022 | /benchmark-CO-adsorption Ni(100)-3x3-revPBE-CO-bridge | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -358.08988573; eV | ||||
19-Jan-2022 | /benchmark-CO-adsorption Ni(100)-3x3-revPBE-CO-fcc | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -358.13112765; eV | ||||
19-Jan-2022 | /benchmark-defects-OH 1OH-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 | - | -375.87021452; eV | ||||
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 |
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- 648 Bader analysis
- 648 Electrochemical Fischer–Tropsch
- 648 Green fuels
- 648 Hubbard
- 648 Nickel
- 648 Nickel oxygenates
- 648 O-doped Nickel
- 648 OH-doped Nickel
- 648 Polarization
- 648 Strain
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- 648 vasp