Figure 2.

Atomistic energy profiles (dash lines) for the vdW interactions between homodimers of the (A) CH₄, (C) HCONH₂, and (E) C₆H₆ molecules, each of which adopts different special configurations at various separations, were constructed using AMOEBA all-atom model. The solid lines represent Gay–Berne interaction energies. Meanwhile, the correlations between the Gay–Berne and AMOEBA results for the vdW interactions between homodimers of (B) CH₄, (D) HCONH₂, and (F) C₆H₆, were measured in this work, respectively.