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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Nov-2022 | 1pF_GIPAW | Castro, Abril C. | QuantumEspresso; 7.0 | Single point | PBE | PAW | -36463.089652; eV | |||
 | 23-Jun-2023 | /Non-Potassium_Countercations CaP2W12-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -564.510248; 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 K28P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2145.284556; eV | |||
 | 26-Jun-2023 | /Non-Potassium_Countercations Rb8P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2145.024153; eV | |||
 | 26-Jun-2023 | /Non-Potassium_Countercations Na8P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2147.209928; eV | |||
 | 26-Jun-2023 | /Wells-Dawson_Structures WD-SeO3-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -682.744524; eV | |||
 | 6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -2.148647; eV | |||
 | 6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.968267; eV |
Results 151-160 of 199 (Search time: 0.001 seconds).