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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2019 | /OO_O/0_oxyls 0_oxyls | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
21-Jun-2019 | /OO_O/4_oxyls 4_oxyls | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
21-Jun-2019 | /OO_O/isodesmic_pair/nbo nbo | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
21-Jun-2019 | /OO_O/1_oxyls/2iso 2iso | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | ||||
24-Jul-2020 | Mo2O7_1H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -2.77991088; Eh | ||||
24-Jul-2020 | Mo1O4_1H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -1.65433331; Eh | ||||
24-Jul-2020 | H3O_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -0.44976179; Eh | ||||
24-Jul-2020 | Mo4O13_0H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -5.05554953; Eh | ||||
24-Jul-2020 | Mo5O16_0H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -6.13627574; Eh | ||||
24-Jul-2020 | 2H2O_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -1.02900002; Eh |
Results 31-40 of 919 (Search time: 0.002 seconds).