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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-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH-C(CH3)2-revPBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -408.07785356; eV | ||||
19-Jan-2022 | /benchmark-defects-OH Ni(711)-CH-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -370.02628379; eV | ||||
19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -363.17687974; eV | ||||
19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -453.83426134; eV | ||||
19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(100)-3x3-CH-CHCH2CH3-revPBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -741.43537478; eV | ||||
19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(100)-3x3-CH-CHCH2CH3-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -795.75538887; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-OCCH2-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -334.97615201; eV | ||||
19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(100)-3x3-CHCH2CH2CH3-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -702.21714100; eV |
Results 641-648 of 648 (Search time: 0.003 seconds).
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Subject
- 648 Electrochemical Fischer–Tropsch
- 648 Green fuels
- 648 Insertion mechanism
- 648 Nickel oxide
- 648 O-doped Nickel
- 648 OH-doped Nickel
- 648 Polarization
- 648 Strain
Program name
- 648 vasp
Method
- 648 DFT