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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Apr-2021 | 3O-doped-Ni(100)-3x3-CH2CH(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -457.15535905; eV | |||
| 13-Apr-2021 | 2O-doped-Ni(100)-3x3-CH2CH(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -451.30958165; eV | |||
| 13-Apr-2021 | 1O-doped-Ni(100)-3x3-CH2CH(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -444.71245814; eV | |||
| 13-Apr-2021 | Ni(100)-3x3-CH2CH(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -438.99109158; 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 | NiO(100)-3x3-OCCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -760.91681977; eV | |||
| 13-Apr-2021 | 4O-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 | - | -420.47198754; eV | |||
| 13-Apr-2021 | 3O-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 | - | -415.01214331; eV | |||
| 13-Apr-2021 | 2O-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 | - | -409.96661697; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-C(CH3)2-revPBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -417.58658818; eV |
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