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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-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-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-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -258.56209294; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-C(CH3)2-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -373.01668462; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-C(CH3)2-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -456.96536237; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-C(CH3)2-revPBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -426.75608798; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-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 | - | -457.23807335; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-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 | - | -367.04694894; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-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 | - | -297.88309344; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-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 | - | -263.94058663; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-CHCH2CH3-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -373.06080285; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-CHCH2CH3-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -457.08811196; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-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 | - | -426.85846122; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(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 | - | -457.36644574; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(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 | - | -367.22608803; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-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 | - | -297.99329083; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -264.17998613; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2CH(CH3)2-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -380.05489178; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2CH(CH3)2-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -463.09822906; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-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 | - | -433.06424995; eV |