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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-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 | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -403.92786285; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -313.27397448; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -243.82244035; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -210.16428714; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -387.74027163; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -387.90710668; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -297.02691061; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -219.50939127; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -169.66259353; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-doped-Ni(100)-3x3-COOH-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -414.10782265; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -414.35194588; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 3O-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 | - | -323.55043762; eV |