Diffraction probabilities for n-H2 (20  j = 0, 75  j = 1, 5  j = 2 ) scattering : (a) Specular scattering (black) and (b) several first order out-of-plane diffractive scattering transitions from Pt(111) with an initial parallel energy of 55 meV along the <1,0, ̄1> incidence direction computed with the PBEα-vdW-DF2 XC functional. For comparison, experimental results are shown (symbols with error bars). The probabilities for symmetry equivalent transitions are summed.
