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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Mar-2021 | /Molybdenum/Mo7O31_14H Mo7O31_14H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo7O31_13H Mo7O31_13H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Water/H5O2 H5O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Water/H4O2 H4O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - |
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