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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -362.68718629; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -258.56693796; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -369.41535315; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-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 | - | -423.20710858; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -453.07501421; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -292.44671184; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -258.68566829; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -453.36146680; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -362.68640357; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH-CHCH2CH3-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -451.78248479; eV |
Results 161-170 of 817 (Search time: 0.002 seconds).