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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Jun-2023 | /Non-Potassium_Countercations NaP2W12-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -564.961385; eV | ||||
23-Jun-2023 | /Non-Potassium_Countercations RbP2W12-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -564.501649; eV | ||||
23-Jun-2023 | /Wells-Dawson_Structures WD-PO4-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -721.092291; eV | ||||
23-Jun-2023 | /Non-Potassium_Countercations FeP2W12-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -562.600204; eV | ||||
23-Jun-2023 | /Non-Potassium_Countercations LiP2W12-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -566.086736; eV | ||||
23-Jun-2023 | /Non-Potassium_Countercations MgP2W12-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -562.866711; eV |
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