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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2021 | 4O-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 | - | -451.78248479; eV | |||
| 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 | 1O-doped-Ni(100)-3x3-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.47304100; 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 | NiO(100)-3x3-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -783.05682172; 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-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -418.24013942; eV | |||
| 7-Mar-2021 | Ni(100)-3x3-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -385.40293586; eV |
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