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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-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 | - | -451.95267986; eV | ||||
19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH-C(CH3)2-revPBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -421.43198486; eV | ||||
19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-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 | - | -374.44840262; eV | ||||
19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-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 | - | -299.22653697; eV | ||||
19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-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 | - | -265.37950996; eV | ||||
19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-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 | - | -458.02879795; eV | ||||
19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-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 | - | -367.90556812; eV | ||||
19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-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 | - | -427.69707802; 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-CHCH(CH3)2-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -457.75941299; eV |
Results 161-170 of 817 (Search time: 0.002 seconds).