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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/Mo7O23_1H Mo7O23_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo4O13_1H Mo4O13_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo7O23_0H Mo7O23_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo36O128_34H Mo36O128_34H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Tungsten/W3O10_1H W3O10_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.31327507; Eh | ||||
2-Mar-2021 | /Molybdenum/Mo9O37_14H Mo9O37_14H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/MoO4_1H MoO4_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Tungsten/W5O16_2H W5O16_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.78697693; Eh | ||||
2-Mar-2021 | /Molybdenum/Mo9O37_17H Mo9O37_17H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo9O37_16H Mo9O37_16H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - |
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- 104 Polyoxometalates
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- 104 ADF