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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/W04O15_2H W04O15_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.67907438; Eh | ||||
2-Mar-2021 | /Tungsten/W3O10_2H W3O10_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.28198562; Eh | ||||
2-Mar-2021 | /Tungsten/W4O13_1H W4O13_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.58794754; Eh | ||||
2-Mar-2021 | /Tungsten/W5O17_0H W5O17_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -7.44794760; Eh | ||||
2-Mar-2021 | /Tungsten/W3O11_2H W3O11_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.89810842; Eh | ||||
2-Mar-2021 | /Tungsten/W6O22_1H W6O22_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -9.73756539; Eh | ||||
2-Mar-2021 | /Tungsten/W5O16_1H W5O16_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.84447842; Eh | ||||
2-Mar-2021 | /Tungsten/W7O24_2H W7O24_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -10.53157959; Eh | ||||
2-Mar-2021 | /Tungsten/W1O4_0H W1O4_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.79932939; Eh | ||||
2-Mar-2021 | /Molybdenum/Mo1O6_7H Mo1O6_7H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - |
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