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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Jul-2021 | Ta7O22_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -10.44680634; Eh | ||||
27-Jul-2021 | Ta04O12_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.63759485; Eh | ||||
27-Jul-2021 | Ta04O12_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.64185413; Eh | ||||
27-Jul-2021 | Ta10O28_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -13.29731154; Eh | ||||
27-Jul-2021 | TaO4_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.92701329; Eh | ||||
27-Jul-2021 | TaO3_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.29054807; Eh | ||||
27-Jul-2021 | Ta16O49_7H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -23.43534686; Eh | ||||
27-Jul-2021 | Ta16O49_8H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -23.44503041; Eh | ||||
27-Jul-2021 | Ta5O16_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -7.52447456; Eh | ||||
27-Jul-2021 | TaO5_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.45405641; Eh |
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- 100 niobium
- 100 Polyoxometalates
- 100 tantalum
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