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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.532222; eV | |||
 | 6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.688548; eV | |||
 | 15-Nov-2022 | 1oF_GIPAW | Castro, Abril C. | QuantumEspresso; 7.0 | Single point | PBE | PAW | -36462.348171; eV | |||
 | 15-Nov-2022 | 1oF-d(solid)_2c | Castro, Abril C. | ADF; 2019 | Single point NMR | PBE | TZ2P | - | |||
 | 15-Nov-2022 | 1oF-m(solid)_2c | Castro, Abril C. | ADF; 2019 | Single point NMR | PBE | TZ2P | - | |||
 | 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 Li8P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2153.739695; eV | |||
 | 15-Nov-2022 | NiF(PH3)2H_2c | Castro, Abril C. | ADF; 2019 | Single point NMR | PBE | TZ2P | - |
Results 171-180 of 199 (Search time: 0.002 seconds).