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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Oct-2023 | dir_Ag140_6oxy_3fold_edges,_analysis | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Single point | DFT | - | -379.01602258; 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 | |||
 | 24-Oct-2023 | 1oxy,_dir_Ag140_GCN5_05_central_edge | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -351.29417498; 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 | 5oxy,_dir_Ag140_5fold | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -374.76104082; eV | |||
 | 24-Oct-2023 | 3oxy,_dir_Ag140_3oxy_4fold_inline | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -363.41503212; 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_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 |
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