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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-2ce3-pos_33_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -847.93340247; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-surfvac-2ce3-pos_35_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -848.07880198; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-surfvac-2ce3-pos_32_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -848.02610675; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-surfvac-2ce3-pos_31_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -848.16176013; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-surfvac-2ce3-pos_32_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -847.88736478; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-nondefect-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 | - | -853.37649191; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-nondefect-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 | - | -853.55779284; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-nondefect-0ce3-pos_00-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -853.61927256; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-surfvac-2ce3-pos_31_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -848.25081665; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-surfvac-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 | - | -848.26781158; 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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