“…Finally, note that the experimental value for D 2 /Cu(111) was originally reported to be χ v 0.54, 67 but this was based on a different definition of the vibrational efficacy, in which different values for P r,0 are used for v = 0 and 1. In figure 6 the reaction probability for (v = 0, J = 0, 2, 4, 6, 8) D 2 dissociating on Cu(111)is shown for both tested functionals, also comparing to the reaction probability curves extracted from experiments 81. The analysis of the experimental results showed that reaction first decreases with J, up to about J = 4, and then increases with J 67,81.…”