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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_GCN4_45 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -351.22643157; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag140_GCN4_94 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -351.23065716; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag140_GCN5_0 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -351.29322570; eV | ||||
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_GCN2_92 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -351.63197268; eV | ||||
24-Oct-2023 | more_than_7_edge,_dir_Ag140_70xy_most_stable | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -385.82544013; eV | ||||
24-Oct-2023 | more_than_7_edge,_dir_Ag140_10oxy_s_pattern | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -402.76112206; eV | ||||
24-Oct-2023 | more_than_7_edge,_dir_Ag140_9oxy_down | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -397.10152084; 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 | more_than_7_edge,_dir_Ag140_8oxy | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -391.55609637; eV |
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- 67 vasp
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- 67 DFT