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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /M06L/Nb Nb07O22-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/Nb Nb03O10-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/Nb Nb07O22-0H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/Nb Nb05O16-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/Nb Nb03O10-0H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/Nb Nb01O04-4H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/V V01O04-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_128 disp_128 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.60306024; eV | |||
 | 6-Sep-2024 | /M06L/Mo Mo03O10-0H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 21-Jan-2025 | OI_Click6b | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -6738.574734704; Eh |
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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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