Browsing by Author Yue, Yuxue
Showing results 1 to 7 of 7
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-May-2023 | Cu | Yue, Yuxue | vasp; 6.1.0; 28Jan20 (build Aug 24 2021 18:09:54) complex | Geometry optimization | DFT | - | -139.21758266; eV | |||
 | 27-May-2023 | Cu(PO4)2 | Yue, Yuxue | vasp; 6.1.0; 28Jan20 (build Aug 24 2021 18:09:54) complex | Geometry optimization | DFT | - | -1462.17991631; eV | |||
 | 27-May-2023 | Cu-O3-PO4 | Yue, Yuxue | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 12 2022 16:26:32) complex | Geometry optimization | DFT | - | -1439.81318248; eV | |||
 | 27-May-2023 | Cu3P | Yue, Yuxue | vasp; 6.1.0; 28Jan20 (build Aug 24 2021 18:09:54) complex | Geometry optimization | DFT | - | -310.97376593; eV | |||
 | 27-May-2023 | CuCl4 | Yue, Yuxue | vasp; 6.1.0; 28Jan20 (build Aug 24 2021 18:09:54) complex | Geometry optimization | DFT | - | -1407.04525125; eV | |||
 | 27-May-2023 | CuO3P | Yue, Yuxue | vasp; 6.1.0; 28Jan20 (build Aug 24 2021 18:09:54) complex | Geometry optimization | DFT | - | -1403.34856593; eV | |||
 | 27-May-2023 | CuO4 | Yue, Yuxue | vasp; 6.1.0; 28Jan20 (build Aug 24 2021 18:09:54) complex | Geometry optimization | DFT | - | -1413.70457282; eV |