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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2020 | 2H2O_B3LYP | Petrus, Enric | ADF; 2019 | Geometry optimization | B3LYP | TZP | -1.27517524; Eh | ||||
24-Jul-2020 | H5O2_B3LYP | Petrus, Enric | ADF; 2019 | Geometry optimization | B3LYP | TZP | -1.24967493; Eh | ||||
24-Jul-2020 | H2O_B3LYP | Petrus, Enric | ADF; 2019 | Geometry optimization | B3LYP | TZP | -0.63444550; Eh | ||||
24-Jul-2020 | H3O_B3LYP | Petrus, Enric | ADF; 2019 | Geometry optimization | B3LYP | TZP | -0.59189990; Eh | ||||
24-Jul-2020 | Mo1O4_2H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
24-Jul-2020 | Mo1O4_1H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
24-Jul-2020 | Mo1O4_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
24-Jul-2020 | Mo2O7_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
24-Jul-2020 | Mo4O13_1H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
24-Jul-2020 | Mo4O13_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - |
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