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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Aug-2022 | /Sampling Au-2O-oxygen-2ce3-pos_29_31-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -859.50616003; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-oxygen-1ce3-pos_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -859.49144282; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-nondefect-2ce3-pos_34_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -854.63146897; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-oxygen-2ce3-pos_28_31-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -859.50871922; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-oxygen-2ce3-pos_29_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -859.13661979; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-oxygen-2ce3-pos_29_30-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -859.14462571; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-oxygen-2ce3-pos_28_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -859.50859306; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-oxygen-2ce3-pos_28_29-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -859.48614606; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-oxygen-1ce3-pos_32-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -859.50697074; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-oxygen-1ce3-pos_30-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -859.47330544; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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