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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_Ag140_GCN5_08 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -350.98788233; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag140_GCN4_39_edge | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -351.29211106; eV | ||||
24-Oct-2023 | o_2oxy,_dir_Ag20_2oxy_prova3 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.82880785; eV | ||||
24-Oct-2023 | o_2oxy,_dir_Ag20_2oxy_oppositefacets | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -53.15686078; eV | ||||
24-Oct-2023 | O2,_dir_Ag20_abs9 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.16518780; eV | ||||
24-Oct-2023 | O2,_dir_Ag20_abs5 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -51.85824087; 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 | ||||
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_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_5 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -45.89290534; eV |
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