Browsing by Subject Hydrogen Evolution Reaction
Showing results 21 to 33 of 33
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-May-2020 | monomer_2pyr_spinorbit | Petrus, Enric | ADF; 2016 | Single point | SAOP | TZP | - | |||
 | 3-May-2020 | no3 | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | peroxo_scalar | Petrus, Enric | ADF; 2016 | Single point | SAOP | TZP | - | |||
 | 3-May-2020 | peroxo_spinorbit | Petrus, Enric | ADF; 2016 | Single point | SAOP | TZP | - | |||
 | 3-May-2020 | Py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | u2o4_2oh_2py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | u2o4_2oh_4py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | uo2_2no3_2h2o | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | uo2_2no3_2py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | uo2_2no3_h2o_oh_bidentate | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | uo2_2no3_h2o_oh_monodentate | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | uo2_no3_h2o_py_oh | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | uo2_no3_oh_2py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - |