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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jun-2025 | /Mn_proj/Rec_MnOBr/MOOH/4 4 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | - | |||
| 20-Jun-2025 | /Mn_proj/Rec_MnOBr/MOOH/6 6 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | - | |||
| 20-Jun-2025 | /Mn_proj/Rec_MnOBr/MOOH/2 2 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T125 Mo07O31-14H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T125 Mo07O31-13H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T125 Mo07O31-12H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T125 Mo07O24-2H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T125 Mo07O24-1H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T125 Mo07O24-0H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T125 Mo08O26-0H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - |
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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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