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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2020 | H5O2_PBE0 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE0 == Not Default == | TZP | -1.34924765; Eh | ||||
24-Jul-2020 | 2H2O_PBE0 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE0 == Not Default == | TZP | -1.36240350; Eh | ||||
24-Jul-2020 | H2O_PBE0 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE0 == Not Default == | TZP | -0.67830722; Eh | ||||
24-Jul-2020 | H3O_PBE0 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE0 == Not Default == | TZP | -0.64727072; Eh |
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