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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 pris-2O-bulkvac-2ce3-pos_28_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -843.46575222; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-bulkvac-2ce3-pos_29_31-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -843.50917357; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-bulkvac-2ce3-pos_30_31-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -843.51164195; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-bulkvac-2ce3-pos_29_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -843.44426277; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-bulkvac-2ce3-pos_28_32-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -843.50861089; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-bulkvac-2ce3-pos_29_30-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -843.45106595; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-surfvac-3ce3-pos_32_33_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -847.38608109; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-surfvac-3ce3-pos_32_33_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -847.27183205; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-surfvac-3ce3-pos_33_34_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -846.76730436; eV | |||
 | 4-Aug-2022 | /Sampling Au-4O-surfvac-3ce3-pos_33_35_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -846.97274237; eV |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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