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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 2O-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 | - | -253.20012131; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 2O-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 | - | -219.33479496; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 2O-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 | - | -322.83904818; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 1O-doped-Ni(100)-3x3-Clean-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -210.76967908; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 1O-doped-Ni(100)-3x3-Clean-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -283.39972758; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 1O-doped-Ni(100)-3x3-Clean-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -164.03256562; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 2O-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 | - | -381.73106947; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 2O-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 | - | -381.90620954; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 2O-doped-Ni(100)-3x3-Clean-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -211.99738096; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 2O-doped-Ni(100)-3x3-Clean-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -178.79207746; eV |
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