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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-B3LYP-SFC-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | B3LYP | - | -864.330517; eV | |||
 | 26-Sep-2023 | WD-PO4-B3LYP-D-OPT | Malcolm, Daniel | AMS; 2020.102; r90821 | Geometry optimization | B3LYP | - | -796.883523; eV | |||
 | 26-Sep-2023 | WD-PO4-BP86-OPT | Malcolm, Daniel | AMS; 2020.102; r90821 | Geometry optimization | BP86 | - | -716.641903; eV | |||
 | 26-Sep-2023 | WD-PO4-PBE0-SFC-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE0 == Not Default == | - | -934.117514; eV | |||
 | 26-Sep-2023 | WD-PO4-B3LYP-LFC-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | B3LYP | - | -851.197642; 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-BP86-LFC-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -704.094840; 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-QZ4P-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -731.188923; eV | |||
 | 26-Sep-2023 | WD-PO4-PBE-LFC-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -708.702922; eV |
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