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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Dec-2019 | 3ts_u2o4_4py_wa | Petrus, Enric | ADF; 2016 | Transition state | PBE | TZP | - | ||||
17-Dec-2019 | 3_u2o2oh2_4py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
17-Dec-2019 | 3_u2o4_2py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
17-Dec-2019 | 3_u2o4_4py | Petrus, Enric | ADF; 2016 | Single point | PBE | TZP | - | ||||
17-Dec-2019 | 1ts_h2_wa | Petrus, Enric | ADF; 2016 | Single point | PBE | TZP | - | ||||
17-Dec-2019 | h2o | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
17-Dec-2019 | monodentate | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
17-Dec-2019 | triplet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
17-Dec-2019 | singlet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
17-Dec-2019 | triplet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - |
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