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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Jul-2021 | V06O18_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -8.00810536; Eh | ||||
27-Jul-2021 | V05O15_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.66300052; Eh | ||||
27-Jul-2021 | V7O21_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -9.30158028; Eh | ||||
27-Jul-2021 | V01O5_6H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.32619358; Eh | ||||
27-Jul-2021 | V06O18_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -7.99008397; Eh | ||||
27-Jul-2021 | V9O27_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -11.96987978; Eh | ||||
27-Jul-2021 | V9O27_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -11.95931517; Eh | ||||
27-Jul-2021 | V8O24_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -10.63347936; Eh | ||||
27-Jul-2021 | V7O21_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -9.31090444; Eh | ||||
27-Jul-2021 | V02O7_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.17552399; Eh |
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- 248 vanadium
- 148 DFT
- 148 hafnium
- 148 molybdenum
- 148 Sulfoxidation
- 148 titanium
- 148 transition metal catalysis
- 148 Transition metals
- 148 tungsten
- 148 zirconium
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