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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Oct-2023 | more_than_7_edge,_dir_Ag140_11oxy | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -408.64983828; eV | ||||
24-Oct-2023 | 7oxy,_dir_Ag140_70xy_facet_centered | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -385.41119182; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag140_GCN6_89 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -351.00523206; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag140_GCN2_92_4_fold | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -351.63226992; eV | ||||
24-Oct-2023 | O2,_dir_Ag20_abs3 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.03964306; eV | ||||
24-Oct-2023 | edge,_dir_Ag140_42oxy_12edges | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -583.62211947; eV | ||||
24-Oct-2023 | edge,_dir_Ag140_18oxy_4edges | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -448.72147400; eV | ||||
24-Oct-2023 | 4oxy,_dir_Ag140_4oxy_4fold_comb2 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -369.09272094; eV | ||||
24-Oct-2023 | 3oxy,_dir_Ag140_3oxy_4fold_close | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -363.52908468; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag140_GCN5_44 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -351.29103269; eV |
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- 63 vasp