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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 2O-doped-Ni(100)-3x3-CH-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 | - | -247.71185099; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-CHCH2CH3-revPBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -423.26639596; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH(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 | - | -253.27966008; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH-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 | - | -281.86217375; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -285.95206754; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH-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 | - | -352.85062240; eV |
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