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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Aug-2021 | 1a | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -7.77615257; Eh | ||||
2-Aug-2021 | 1a_CB7 | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -39.86016890; Eh | ||||
2-Aug-2021 | 2a | Castro, Abril C. | ADF; | Geometry optimization | PBE | TZ2P | -7.77264949; Eh | ||||
2-Aug-2021 | 2a_aq | Castro, Abril C. | ADF; | Geometry optimization | PBE | TZ2P | -8.01487933; Eh | ||||
2-Aug-2021 | 2a_aq_CB7 | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -40.12624262; Eh | ||||
2-Aug-2021 | 1a_aq | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -8.01945951; Eh | ||||
2-Aug-2021 | 1a_aq_CB7 | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -40.13988826; Eh | ||||
2-Aug-2021 | 2a_CB7 | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -39.87651901; Eh | ||||
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 |
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