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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Dec-2017 | s-7-Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -707.57838432; eV | |||
 | 20-Dec-2017 | s-1-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -700.98416238; eV | |||
 | 20-Dec-2017 | s-3-Transition | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Frequencies | - | - | -706.61444821; eV | |||
 | 20-Dec-2017 | d-4-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -693.30899418; eV | |||
 | 20-Dec-2017 | d-4-Transition | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Frequencies | - | - | -692.42588641; eV | |||
 | 20-Dec-2017 | d-1a-2-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -700.56486661; eV | |||
 | 20-Dec-2017 | d-1a-2-Transition | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | - | - | -700.19888866; eV | |||
 | 20-Dec-2017 | s-13-final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -708.50446828; eV | |||
 | 20-Dec-2017 | s-13-Transition | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Frequencies | - | - | -707.49292326; eV | |||
 | 20-Dec-2017 | s-12-Transition | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Frequencies | - | - | -707.83019719; eV |
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