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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Jun-2023 | /Non-Potassium_Countercations Li8P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2153.739695; eV | ||||
26-Jun-2023 | /Hexalacunary_Frameworks As2W12-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -556.028095; eV | ||||
10-Jul-2023 | /Potassium_Countercations K18P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2148.036869; eV | ||||
23-Jun-2023 | /Potassium_Countercations K4P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2141.091509; eV | ||||
23-Jun-2023 | /Potassium_Countercations K8P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.103; r96797 | Geometry optimization | PBE | - | -2144.870944; eV | ||||
23-Jun-2023 | /Potassium_Countercations KP2W12-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -565.043264; eV | ||||
26-Jun-2023 | /Non-Potassium_Countercations Mg8P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2129.081861; eV | ||||
26-Jun-2023 | /Non-Potassium_Countercations Ca8P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2144.694211; eV | ||||
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 |
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