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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Nov-2016 | Facing-K-gas | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Geometry optimization | - | - | -769.10130560; eV | |||
| 15-Nov-2016 | s4-gas | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Geometry optimization | - | - | -768.81659083; eV | |||
| 15-Dec-2020 | Gd_crystal | Wang, Fei | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -6797.92785858; eV | |||
| 21-Dec-2020 | La_crystal | Wang, Fei | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -6786.36593353; eV |
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- 2 DFT