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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Dec-2017 | d-11-Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -702.17875706; eV | ||||
20-Dec-2017 | d-3-Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -701.36569321; eV | ||||
20-Dec-2017 | d-3-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -700.67367001; eV | ||||
20-Dec-2017 | d-1a-1-Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -701.72077056; eV | ||||
20-Dec-2017 | d-1a-1-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -700.80669235; eV | ||||
20-Dec-2017 | d-1-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -694.09486329; eV | ||||
20-Dec-2017 | s-6-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -699.68719920; eV | ||||
20-Dec-2017 | s-5-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -700.10452977; eV | ||||
20-Dec-2017 | s-5-Transition | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Frequencies | - | - | -699.85935716; eV | ||||
20-Dec-2017 | s-2-Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -699.96512395; eV |
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