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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 MgP2W12-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -562.866711; eV | ||||
23-Jun-2023 | /Non-Potassium_Countercations CsP2W12-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -564.477921; eV | ||||
23-Jun-2023 | /Non-Potassium_Countercations Be8P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2138.683742; eV | ||||
23-Jun-2023 | /Potassium_Countercations K14P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2146.771655; eV | ||||
23-Jun-2023 | /Potassium_Countercations K24P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2146.561175; eV | ||||
23-Jun-2023 | /Potassium_Countercations K28P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2145.284556; eV |
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