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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 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 | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-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 | - | -303.57134361; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-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 | - | -230.03840936; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-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 | - | -189.46298707; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-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 | - | -419.65766697; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-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 | - | -419.93403598; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-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 | - | -329.72752067; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-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 | - | -261.17197582; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-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 | - | -227.75686471; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-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 | - | -424.60977850; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-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 | - | -425.08630958; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-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 | - | -334.97615201; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-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 | - | -266.50339132; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 4O-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 | - | -232.74258357; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 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 | - | -378.46200625; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 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 | - | -382.12205319; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 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 | - | -385.40293586; eV | ||||
19-Jan-2022 | /benchmark-Hubbard 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 | - | -368.75094723; eV |