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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Jul-2021 | Nb16O49_8H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -23.17226446; Eh | ||||
27-Jul-2021 | Nb24O72_10H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -33.96254274; Eh | ||||
27-Jul-2021 | Nb24O72_9H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -33.94092967; Eh | ||||
27-Jul-2021 | Nb05O14_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.49207788; Eh | ||||
27-Jul-2021 | Nb04O12_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.59479004; Eh | ||||
27-Jul-2021 | NbO3_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.28919126; Eh | ||||
27-Jul-2021 | Nb4O13_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.07776807; Eh | ||||
27-Jul-2021 | Nb6O19_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -8.89453860; Eh | ||||
27-Jul-2021 | Nb6O19_3H | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
27-Jul-2021 | Nb4O13_1H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - |
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