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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 Nb02O07-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb01O04-3H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb05O14-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb02O07-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb04O13-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb05O16-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb03O10-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 13-Dec-2024 | TS-COcleav-wat-dim_from_zn-COOH_cyclam-3e | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ CC-PVDZ GEN | -1845.05469085; Eh | |||
| 13-Dec-2024 | TS-COcleav-wat-dim_from_zn-COOH_cyclam-2e | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ CC-PVDZ GEN | -1844.96940192; Eh | |||
 | 6-Sep-2024 | /B3LYP/W W12O40-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - |
Results 81491-81500 of 104124 (Search time: 0.048 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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