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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-4O-nondefect-2ce3-pos_31_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -853.82897213; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-nondefect-2ce3-pos_30_31-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -853.82632827; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-nondefect-2ce3-pos_28_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -853.50876956; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-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 | - | -853.65233027; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-oxygen-2ce3-pos_28_29-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -860.25233450; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-oxygen-2ce3-pos_28_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -860.36108969; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-oxygen-2ce3-pos_29_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -860.42801942; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-nondefect-1ce3-pos_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -853.38127891; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-oxygen-0ce3-pos_00-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -860.18413217; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-nondefect-2ce3-pos_29_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -853.69535180; 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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