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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2020 | Mo2O7_2H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
24-Jul-2020 | Mo3O10_2H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
24-Jul-2020 | Mo3O10_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
24-Jul-2020 | Mo3O10_1H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
27-Jul-2021 | Nb6O19_3H | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
28-Jul-2021 | Nb6O19_3H | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - |
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