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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Jul-2021 | V04O12_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.32789309; Eh | ||||
27-Jul-2021 | V04O13_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.83822736; Eh | ||||
27-Jul-2021 | V04O12_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.33475892; Eh | ||||
27-Jul-2021 | V04O13_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.82481717; Eh | ||||
27-Jul-2021 | V04O12_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.33549087; Eh | ||||
27-Jul-2021 | V04O13_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.75773041; Eh | ||||
27-Jul-2021 | V05O14_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.05092500; Eh | ||||
27-Jul-2021 | V06O18_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -8.00462650; Eh | ||||
27-Jul-2021 | V06O19_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -8.34866960; Eh | ||||
27-Jul-2021 | V05O15_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.66711634; Eh |
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- 368 Polyoxometalates
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- 368 ADF