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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2021 | 2O-doped-Ni(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 | - | -447.44705830; eV | |||
| 7-Mar-2021 | 3O-doped-Ni(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 | - | -453.76830316; eV | |||
| 7-Mar-2021 | 1O-doped-Ni(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 | - | -440.78639348; eV | |||
| 7-Mar-2021 | NiO(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 | - | -799.87726821; 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 | |||
| 7-Mar-2021 | Ni(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 | - | -434.99564882; eV | |||
| 7-Mar-2021 | Cu(100)-3x3-C(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -300.21833452; eV |
Results 811-817 of 817 (Search time: 0.001 seconds).