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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1-Mar-2022 | Rh-3O-1Ce3-36 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -857.63947619; eV | ||||
| 1-Mar-2022 | Co-4O-2Ce3-32_35 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -859.25481729; eV | ||||
| 1-Mar-2022 | Cu-2O-2Ce3-30_35 | Geiger, Julian | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -855.63019322; eV | ||||
| 1-Mar-2022 | Cu-2O-2Ce3-28_32 | Geiger, Julian | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -855.63317374; eV | ||||
| 1-Mar-2022 | Cu-2O-1Ce3-33 | Geiger, Julian | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -855.49208656; eV | ||||
| 1-Mar-2022 | Cu-2O-0Ce3-00 | Geiger, Julian | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -855.10786955; eV | ||||
| 1-Mar-2022 | Co-4O-2Ce3-29_31 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -859.32021093; eV | ||||
| 1-Mar-2022 | Cu-2O-2Ce3-28_35 | Geiger, Julian | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -855.62801732; eV | ||||
| 1-Mar-2022 | Cu-2O-2Ce3-29_32 | Geiger, Julian | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -855.44729475; eV | ||||
| 1-Mar-2022 | Cu-2O-1Ce3-36 | Geiger, Julian | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -855.47945434; eV |
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Subject
- 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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