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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Jul-2021 | V03O10_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.50032053; Eh | ||||
29-Jul-2021 | TaO3_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.21195659; Eh | ||||
29-Jul-2021 | H5O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.02823881; Eh | ||||
29-Jul-2021 | H4O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.06528563; Eh | ||||
29-Jul-2021 | H3O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.47246543; Eh | ||||
29-Jul-2021 | H2O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.52905636; Eh | ||||
21-Oct-2021 | P2W7-di-Prod1 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | ||||
21-Oct-2021 | H3O+ | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | ||||
21-Oct-2021 | P2W17-mono-Open | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | ||||
21-Oct-2021 | SiW10-Reactant-open | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - |
Results 1041-1050 of 1315 (Search time: 0.003 seconds).