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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2019 | /OO_O/2_oxyls/3iso 3iso | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
24-Jul-2020 | Mo5O17_2H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
24-Jul-2020 | Mo5O17_1H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
24-Jul-2020 | Mo5O17_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
24-Jul-2020 | Mo6O20_2H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
24-Jul-2020 | Mo6O20_1H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
24-Jul-2020 | Mo6O20_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
24-Jul-2020 | Mo7O23_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
21-Jun-2019 | /U_Nb/2_U/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
21-Jun-2019 | /OO_O/1_oxyls/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - |
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