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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Jul-2021 | Ta3O10_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.72458468; Eh | ||||
27-Jul-2021 | Ta3O10_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.69913794; Eh | ||||
27-Jul-2021 | H3O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.47246543; Eh | ||||
27-Jul-2021 | H2O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.52905636; Eh | ||||
27-Jul-2021 | H4O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.06528563; Eh | ||||
27-Jul-2021 | V06O18_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -8.00462650; Eh | ||||
27-Jul-2021 | V05O15_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.66711634; Eh | ||||
27-Jul-2021 | V6O19_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -8.40712692; Eh | ||||
27-Jul-2021 | V05O15_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.67007844; Eh | ||||
27-Jul-2021 | V06O19_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -8.34866960; Eh |
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- 100 niobium
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- 100 ADF
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- 100 PBE