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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 4O-doped-Ni(100)-3x3-CH-CHCH2CH3-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -292.48933643; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-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 | - | -452.06192362; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH-CHCH2CH3-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -361.95544981; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-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 | - | -421.52368883; 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 | |||
 | 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-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-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 |
Results 191-200 of 817 (Search time: 0.002 seconds).