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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /BP86/Ta Ta04O13-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/Ta Ta06O19-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/Ta Ta01O4-3H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/Ta Ta01O3-3H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/Ta H4O2 | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /PBE/W W12O42-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -18.47941202; Eh | |||
 | 6-Sep-2024 | /PBE/W W12O40-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -17.49247958; Eh | |||
 | 6-Sep-2024 | /PBE/W W12O42-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -18.41307025; Eh | |||
 | 6-Sep-2024 | /B3LYP/PMo P02Mo05O23-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/PMo P02Mo05O23-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - |
Results 76061-76070 of 104126 (Search time: 0.047 seconds).
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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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