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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /B3LYP/Nb Nb09O27-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /BP86/PMo P00Mo06O21-2H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/PMo P01Mo06O22-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/PMo P01Mo03O13-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/PMo P00Mo03O10-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/PMo P01Mo00O04-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_014 disp_014 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.42101153; eV | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T75 Mo01O06-8H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T75 Mo01O04-2H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T75 Mo01O06-7H | 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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