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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-4O-surfvac-2ce3_subspol-pos_22_27-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -843.47423645; eV | |||
 | 4-Aug-2022 | /Sampling pris-4O-surfvac-2ce3_subspol-pos_23_24-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -843.89079764; eV | |||
 | 1-Mar-2022 | Cu-3O-1Ce3-33 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -855.19180779; eV | |||
 | 1-Mar-2022 | Cu-2O-2Ce3-31_33 | Geiger, Julian | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -855.49669904; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-bulkvac-2ce3-pos_32_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -843.45272608; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-bulkvac-2ce3-pos_32_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -843.54637304; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-bulkvac-2ce3-pos_32_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -843.44318651; eV | |||
 | 1-Mar-2022 | Cu-2O-2Ce3-34_36 | Geiger, Julian | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -855.63464328; eV | |||
 | 1-Mar-2022 | Cu-2O-1Ce3-31 | Geiger, Julian | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -855.57361549; eV | |||
 | 1-Mar-2022 | Co-4O-2Ce3-29_33 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -859.31430612; 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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