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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2019 | /U_Nb/5_U 5_U | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
21-Jun-2019 | /U_Nb/2_U/3iso 3iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
21-Jun-2019 | /U_Nb/3_U/2iso 2iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
21-Jun-2019 | /U_Nb/3_U/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
21-Jun-2019 | /U_Nb/3_U/3iso 3iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
21-Jun-2019 | /U_Nb/2_U/2iso 2iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
21-Jun-2019 | /U_Nb/2_U/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
21-Jun-2019 | /U_Nb/1_U 1_U | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
21-Jun-2019 | /U_Nb/0_U 0_U | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
24-Jul-2020 | Mo7O23_2H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -9.21515536; Eh |
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