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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-Hubbard 3O-doped-Ni(100)-3x3-OCCH2-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -328.12446964; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-doped-Ni(100)-3x3-OCCH2-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -259.19866408; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-doped-Ni(100)-3x3-OCCH2-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -225.99449221; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-C-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -400.60104163; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-C-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -400.74261673; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-C-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -310.83368622; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-C-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -239.16437050; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-C-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -208.00514390; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -402.31336261; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -402.89032464; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -312.63706598; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -244.26878905; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -210.80752365; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH2-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -407.49410726; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH2-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -407.63004970; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH2-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -317.51745893; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH2-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -246.84062586; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH2-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -215.52824389; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-Clean-PBE-no-U | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -393.43626574; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-Clean-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -393.70328033; eV |