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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 NiO(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 | - | -788.77524145; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(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 | - | -757.62655367; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(100)-3x3-C-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -740.97172302; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(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 | - | -842.11386804; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(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 | - | -793.40248512; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(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 | - | -762.18371017; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(100)-3x3-CH-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -745.56679741; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(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 | - | -845.90151853; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(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 | - | -797.10188926; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(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 | - | -766.93356840; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(100)-3x3-CH2-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -749.77165169; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(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 | - | -829.63812250; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(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 | - | -783.56218306; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(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 | - | -752.73588696; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(100)-3x3-Clean-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -736.44995480; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(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 | - | -859.11242540; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(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 | - | -810.89411939; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(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 | - | -779.40503948; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(100)-3x3-COOH-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -762.30866738; eV | ||||
19-Jan-2022 | /benchmark-Hubbard NiO(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 | - | -862.11535744; eV |