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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_1H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -2.77991088; Eh | ||||
24-Jul-2020 | Mo1O4_1H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -1.65433331; Eh | ||||
24-Jul-2020 | H3O_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -0.44976179; Eh | ||||
24-Jul-2020 | Mo4O13_0H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -5.05554953; Eh | ||||
24-Jul-2020 | Mo5O16_0H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -6.13627574; Eh | ||||
24-Jul-2020 | 2H2O_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -1.02900002; Eh | ||||
24-Jul-2020 | H5O2_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -0.98457151; Eh | ||||
24-Jul-2020 | Mo4O13_1H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -5.01329032; Eh | ||||
24-Jul-2020 | Mo1O4_2H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -1.62516135; Eh | ||||
24-Jul-2020 | Mo2O7_2H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -2.74363097; Eh |
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