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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Jul-2020 | Mo3O10_0H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -4.06211496; Eh | ||||
24-Jul-2020 | Mo8O26_1H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -10.43745892; Eh | ||||
24-Jul-2020 | Mo8O26_2H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -10.39215182; Eh | ||||
24-Jul-2020 | Mo7O23_2H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -9.21515536; Eh | ||||
24-Jul-2020 | Mo7O24_0H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -9.81590076; Eh | ||||
24-Jul-2020 | Mo7O24_1H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -9.81526108; Eh | ||||
24-Jul-2020 | Mo7O24_2H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -9.79581805; Eh | ||||
24-Jul-2020 | Mo8O26_0H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -10.46831636; Eh | ||||
24-Jul-2020 | Mo5O16_1H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -6.34283743; Eh | ||||
24-Jul-2020 | Mo1O4_0H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -1.70892739; Eh |
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