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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 1O-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 | - | -278.28348136; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 1O-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 | - | -244.41709878; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 1O-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 | - | -349.28075981; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH-CHCH2CH3-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -443.71824502; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 1O-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 | - | -440.49997683; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH-CHCH2CH3-revPBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -414.03920458; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-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 | - | -443.46059056; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH-CHCH2CH3-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -360.35417525; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH-CHCH2CH3-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -241.05174301; eV | |||
| 19-Jan-2022 | /benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH2CH(CH3)2-revPBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -416.06953575; eV |
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