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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Jul-2021 | Ta6O19_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -9.01670878; Eh | ||||
28-Jul-2021 | V05O16_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -7.06272972; Eh | ||||
28-Jul-2021 | Ta7O22_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -10.40665875; Eh | ||||
28-Jul-2021 | V08O24_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -10.62738481; Eh | ||||
28-Jul-2021 | V05O16_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.98742667; Eh | ||||
28-Jul-2021 | V05O16_2H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - |
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