Figure 5. Paths connecting two molecular adsorption states as obtained from CI-NEB calculations.
The paths connect the top vertical state to either the bridge hollow tilted (A) or to the hollow
parallel state (B). The zero of energy is the absolute energy of the molecule in the asymptotic
configuration. The initial, the barrier and the final geometries are sketched as insets in the plots.


The folders contains the inputs and the final geometries of NEB calculations performed to generate the 
data in Figure 5.