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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2020 | H2Mo5O17 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
24-Jul-2020 | Mo7O23 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/3_u2o4_4py 3_u2o4_4py | Petrus, Enric | ADF; 2016 | Single point | PBE | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/cp_h2/triplet triplet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/3_u2o2oh2_4py 3_u2o2oh2_4py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/h2o h2o | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
4-Mar-2020 | /condensation_mechanism/uo2_2no3_h2o_oh/monodentate monodentate | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
4-Mar-2020 | /condensation_mechanism/uo2_2no3_h2o_oh/bidentate bidentate | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
4-Mar-2020 | /condensation_mechanism/u2o4_2oh_2py u2o4_2oh_2py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
4-Mar-2020 | /condensation_mechanism/u2o4_2oh_4py u2o4_2oh_4py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - |
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