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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2020 | 3_u2o4_o2 | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
3-May-2020 | 1ts_h2_wa | Petrus, Enric | ADF; 2016 | Single point | PBE | TZP | - | ||||
3-May-2020 | CP_H2_T | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
3-May-2020 | no3 | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
3-May-2020 | dimer_2pyr_scalar | Petrus, Enric | ADF; 2016 | Single point | SAOP | TZP | - | ||||
3-May-2020 | CP_Singlet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
3-May-2020 | h2o | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
3-May-2020 | monomer_2pyr_scalar | Petrus, Enric | ADF; 2016 | Single point | SAOP | TZP | - | ||||
3-May-2020 | 3ts_u2o4_4py_wa | Petrus, Enric | ADF; 2016 | Transition state | PBE | TZP | - | ||||
3-May-2020 | peroxo_scalar | Petrus, Enric | ADF; 2016 | Single point | SAOP | TZP | - |
Results 21-30 of 33 (Search time: 0.002 seconds).