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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Mar-2021 | /Tungsten/W1O6_8H W1O6_8H | Petrus, Enric | ADF; 2019 | Single point | 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 | - | ||||
2-Mar-2021 | /Molybdenum/Mo7O23_2H Mo7O23_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo7O24_0H Mo7O24_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Water/H2O H2O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Tungsten/W3O10_0H W3O10_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.34186081; Eh | ||||
2-Mar-2021 | /Molybdenum/Mo9O38_18H Mo9O38_18H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo9O38_17H Mo9O38_17H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - |
Results 21-30 of 124 (Search time: 0.002 seconds).