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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-surfvac-3ce3-pos_28_29_31-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -848.28458846; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-nondefect-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 | - | -853.73793421; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-nondefect-2ce3-pos_28_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -853.62210108; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-nondefect-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 | - | -853.71766791; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-nondefect-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 | - | -853.63704437; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-surfvac-2ce3-pos_32_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -847.65467895; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-surfvac-2ce3-pos_34_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -847.92032571; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-nondefect-1ce3-pos_28-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -853.58246120; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-nondefect-1ce3-pos_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -853.77417979; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-surfvac-2ce3-pos_32_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -848.11762888; eV |
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- 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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