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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/W1O4_1H W1O4_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.80181827; Eh | ||||
2-Mar-2021 | /Tungsten/W11O40_1H W11O40_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -17.49342009; Eh | ||||
2-Mar-2021 | /Tungsten/W2O7_2H W2O7_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.02980293; Eh | ||||
2-Mar-2021 | /Tungsten/W2O7_1H W2O7_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.06055492; Eh | ||||
2-Mar-2021 | /Tungsten/W6O22_2H W6O22_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -9.77334841; Eh | ||||
2-Mar-2021 | /Tungsten/W3O11_0H W3O11_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.87429787; Eh | ||||
2-Mar-2021 | /Tungsten/W3O11_1H W3O11_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.90060731; Eh | ||||
2-Mar-2021 | /Molybdenum/Mo18O65_17H Mo18O65_17H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo6O27_12H Mo6O27_12H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo3O10_6H Mo3O10_6H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - |
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- 104 Polyoxometalates
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- 104 ADF