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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_2_05 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.44927904; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_1_73 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.53294686; 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 | 1oxy,_dir_Ag20_GCN_1_5 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -45.89290534; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_2_67 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.67639562; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_5_25 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.83651983; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_3_14 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.83606396; 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_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 | O2,_dir_Ag20_abs2_edges | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -51.98596803; eV |
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