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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Sep-2023 | WD-PO4-PBE-LFC-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -708.702922; eV | |||
 | 26-Sep-2023 | WD-PO4-PBE-QZ4P-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -731.188923; eV | |||
 | 26-Sep-2023 | WD-PO4-PBE-TZ2P-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -732.191888; eV | |||
 | 26-Sep-2023 | WD-PO4-PBE-D-SFC-OPT | Malcolm, Daniel | AMS; 2020.102; r90821 | Geometry optimization | PBE | - | -648.353888; eV | |||
 | 26-Sep-2023 | WD-PO4-PBE-DZP-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -719.817360; 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 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 | /Hexalacunary_Frameworks Alt-Se2W12-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -530.836397; eV | |||
 | 23-Jun-2023 | /Hexalacunary_Frameworks Se2W12-PBE-OPT | Malcolm, Daniel | AMS; 2021.103; r96797 | Geometry optimization | PBE | - | -532.145997; eV |
Results 1-10 of 36 (Search time: 0.002 seconds).