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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jul-2021 | Nb2O7_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.29641571; Eh | |||
| 27-Jul-2021 | Nb2O7_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.32148541; Eh | |||
| 27-Jul-2021 | Nb3O10_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.66671941; Eh | |||
| 27-Jul-2021 | NbO5_5H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.43910554; Eh | |||
| 27-Jul-2021 | Nb2O7_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.26661780; Eh | |||
| 27-Jul-2021 | V03O10_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.52620409; Eh | |||
| 27-Jul-2021 | V03O09_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.97406848; Eh | |||
| 27-Jul-2021 | V05O14_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.10054227; Eh | |||
| 27-Jul-2021 | V03O10_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.50032053; Eh | |||
| 27-Jul-2021 | V04O12_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.33549087; Eh |
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- 248 tantalum
- 248 vanadium
- 148 DFT
- 148 hafnium
- 148 molybdenum
- 148 Sulfoxidation
- 148 titanium
- 148 transition metal catalysis
- 148 Transition metals
- 148 tungsten
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