Browsing by Subject Tantalum
Showing results 1 to 20 of 375
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Jul-2021 | H2O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.52905636; Eh | ||||
28-Jul-2021 | H2O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.52905636; Eh | ||||
29-Jul-2021 | H2O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.52905636; Eh | ||||
27-Jul-2021 | H3O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.47246543; Eh | ||||
28-Jul-2021 | H3O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.47246543; Eh | ||||
29-Jul-2021 | H3O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.47246543; Eh | ||||
27-Jul-2021 | H4O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.06528563; Eh | ||||
28-Jul-2021 | H4O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.06528563; Eh | ||||
29-Jul-2021 | H4O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.06528563; Eh | ||||
27-Jul-2021 | H5O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.02823881; Eh | ||||
28-Jul-2021 | H5O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.02823881; Eh | ||||
29-Jul-2021 | H5O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.02823881; Eh | ||||
21-Jun-2022 | H6O3 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.60108722; Eh | ||||
27-Jul-2021 | Nb04O12_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.59479004; Eh | ||||
27-Jul-2021 | Nb04O12_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.59811846; Eh | ||||
27-Jul-2021 | Nb05O14_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.50709790; Eh | ||||
27-Jul-2021 | Nb05O14_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.49207788; Eh | ||||
27-Jul-2021 | Nb10O28_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -13.13064952; Eh | ||||
28-Jul-2021 | Nb10O28_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -13.13064952; Eh | ||||
29-Jul-2021 | Nb10O28_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -13.13064952; Eh |