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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 NiO(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 | - | -895.36485846; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(100)-3x3-CH2CH(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 | - | -902.19780526; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(100)-3x3-CH2CH(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 | - | -852.93106504; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(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 | - | -756.99245973; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(100)-3x3-CH2CH(CH3)2-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -705.50390616; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(100)-3x3-CH2CH(CH3)2-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -805.42599728; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-CHCH2CH3-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -794.88230812; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(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 | - | -811.60193419; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-CHCH2CH3-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -891.34706137; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(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 | - | -843.31930470; eV |
Results 91-100 of 817 (Search time: 0.002 seconds).