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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-defects-OH Ni(711)-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -323.70421461; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH Ni(711)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -307.35326550; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH2-C(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -450.07681053; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CH-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -455.32101532; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -446.84937237; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CHCH2CH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -450.79119830; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CHCH2CH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -459.85137248; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CHCH2CH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -441.87510871; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CH2CH2CH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -469.36894015; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CH2CH2CH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -463.65935767; eV |
Results 21-30 of 648 (Search time: 0.002 seconds).
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Subject
- 648 Density functional calculations
- 648 Electrochemical Fischer–Tropsch
- 648 Green fuels
- 648 Hubbard
- 648 Nickel oxide
- 648 O-doped Nickel
- 648 OH-doped Nickel
- 648 Polarization
- 648 Strain
Method
- 648 DFT