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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-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 | - | -288.77531399; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-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 | - | -254.57956090; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH(CH3)2-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -370.63785626; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH(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 | - | -454.00914362; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH(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 | - | -363.35008997; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH(CH3)2-revPBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.04312364; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH(CH3)2-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -453.76830316; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH(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 | - | -293.67619595; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-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 | - | -260.23634730; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2CH(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 | - | -297.45362602; eV |
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