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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Oct-2023 | O2,_dir_Ag20_abs1 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.03473626; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_3_67 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.83518509; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_2_73 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -46.60177120; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_2_0 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.44897517; eV | ||||
24-Oct-2023 | edge,_dir_Ag140_12_oxy_continum | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -414.53588935; eV | ||||
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 | 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 | O2,_dir_Ag20_abs8 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.11234674; eV |
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- 33 Ag
- 33 AgO
- 33 oxygen adsorption
- 33 Silver