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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Mar-2021 | 1O-doped-Ni(100)-3x3-CH-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -437.32853903; eV | ||||
7-Mar-2021 | 2O-doped-Ni(100)-3x3-CH-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -443.46059056; eV | ||||
7-Mar-2021 | 3O-doped-Ni(100)-3x3-CH-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -448.85134701; eV | ||||
7-Mar-2021 | NiO(100)-3x3-CH-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -795.75538887; eV | ||||
7-Mar-2021 | Cu(100)-3x3-CH-C(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -312.30734732; eV | ||||
7-Mar-2021 | Cu(100)-3x3-CH-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -312.42195329; eV | ||||
7-Mar-2021 | Ni(100)-3x3-CH-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.62373473; eV | ||||
7-Mar-2021 | Cu(100)-3x3-CHCH(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -316.96808097; eV | ||||
13-Apr-2021 | 2O-doped-Ni(100)-3x3-CH-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -410.68699606; eV | ||||
19-Jan-2022 | /benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH-CHCH2CH3-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -346.27683197; eV |
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