Trajectory of an ab initio molecular dynamics (AIMD) calculation of an ion pair using the polarizable continuum model (PCM); 2-norbornyl hexafluoroantimonate in CH2Cl2) for 500 femtoseconds, starting from a minimum where the anion is in a 2-endo position of the cation. Quantum-mechanical method: M06-2X-D3/cc-pVTZ for the cation, M06-2X-D3/aug-cc-pVTZ for the anion. The total energy in Hartrees (Eh) is shown on the z axis, two selected bond lengths are shown on the x and y axes. The points are colored according to time intervals (start=red, end=blue). Only every 10th point is shown.
In this graph, the orientation of X and Y axis labels were set to the Plane of the Screen. You can customize the settings in the Show tab of the Axis dialog.
This graph and data were from Dr. Thomas Laube, Switzerland