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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Oct-2023 | 7oxy,_dir_Ag140_70xy_facet_centered | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -385.41119182; eV | ||||
24-Oct-2023 | 7oxy,_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 | 7oxy,_dir_Ag140_70xy_edge | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -385.68228784; eV | ||||
24-Oct-2023 | 6oxy,_dir_Ag140_6oxy_4fold | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -380.12314115; 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 | o_2oxy,_dir_Ag20_2oxy_Samefacets | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -53.02334139; eV | ||||
24-Oct-2023 | o_2oxy,_dir_Ag20_2oxy_prova1 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.91088956; 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 | O2,_dir_Ag20_abs6 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -51.99033898; eV | ||||
24-Oct-2023 | O2,_dir_Ag20_abs7 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.16419245; eV |
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- 63 Ag
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- 63 oxygen adsorption
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- 63 DFT