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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | /LigandCoordination/Hf Int3 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /LigandCoordination/Ti Int3-ONMe3 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /LigandCoordination/Ti Int3-SMe2 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /BindingMode/Ti out_HOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /BindingMode/Ti in_HOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /LigandCoordination/Ti Int3 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /BindingMode/Common Hf-OH | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /LigandCoordination/Ti Int3-SOMe2 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /LigandCoordination/Ti Int3-OSMe2 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /LigandCoordination/Hf Int3-ONMe3 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - |
Results 1-10 of 89 (Search time: 0.002 seconds).
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Subject
- 89 DFT
- 89 hafnium
- 89 titanium
- 75 molybdenum
- 75 niobium
- 75 Sulfoxidation
- 75 tantalum
- 75 Transition metals
- 75 tungsten
- 75 vanadium
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- 89 ADF
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- 89 PBE