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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Apr-2021 | 1O-doped-Ni(100)-3x3-CH2-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -440.56554155; eV | |||
| 13-Apr-2021 | 4O-doped-Ni(100)-3x3-CH-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -429.13475491; eV | |||
| 13-Apr-2021 | 3O-doped-Ni(100)-3x3-CH-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -427.28363485; eV | |||
| 13-Apr-2021 | 1O-doped-Ni(100)-3x3-OCCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -402.65204846; eV | |||
| 13-Apr-2021 | Ni(100)-3x3-CH-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -409.25920041; eV | |||
| 13-Apr-2021 | Cu(100)-3x3-CH2-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.99397680; eV | |||
| 13-Apr-2021 | Cu(100)-3x3-OCCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -279.54034287; eV | |||
| 13-Apr-2021 | Ni(100)-3x3-CH2-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -434.82882462; eV | |||
| 13-Apr-2021 | 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 | - | -398.86713521; eV |
Results 161-169 of 169 (Search time: 0.001 seconds).