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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-COOH-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -408.14150146; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 2O-doped-Ni(100)-3x3-COOH-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -317.27793805; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 2O-doped-Ni(100)-3x3-COOH-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -248.13390560; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 2O-doped-Ni(100)-3x3-COOH-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -214.76732266; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 2O-doped-Ni(100)-3x3-OCCH2-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -413.55138580; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 2O-doped-Ni(100)-3x3-OCCH2-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -413.94911615; 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 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 3O-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 | - | -396.02582533; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -395.90932677; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -305.55915743; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -235.84760990; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -200.99546699; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -399.90234052; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -400.53324096; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -309.82004385; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -240.09741128; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -206.27325076; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -402.49579915; eV |