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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Apr-2019 | /U_Nb/5_U 5_U | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
28-May-2019 | /M5O18_2H M5O18_2H | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
28-May-2019 | /M5O18_3H M5O18_3H | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
28-May-2019 | /M2O7_2H_1iso M2O7_2H_1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
28-May-2019 | /M2O7_2H_2iso M2O7_2H_2iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
28-May-2019 | /M5O17_3H M5O17_3H | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
28-May-2019 | /M6O21_3H M6O21_3H | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
28-May-2019 | /M1O4_2H M1O4_2H | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
28-May-2019 | /M2O7_1H M2O7_1H | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
28-May-2019 | /M1O4_1H M1O4_1H | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - |
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