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. Author manuscript; available in PMC: 2017 Oct 15.
Published in final edited form as: Bioorg Med Chem. 2016 Aug 2;24(20):4911–4919. doi: 10.1016/j.bmc.2016.07.062

Figure 1.

Figure 1

Plots of homodimer vdW energies in noble gas systems calculated by Buf-14-7 (red dash line with circle markers), Buckingham (magenta line with left-pointing triangle markers), and Lennard-Jones 12-6 (green line with left-pointing triangle markers) compared to QM reference SAPT2+ calculation (blue line with cross markers). Same sigma and epsilon parameters were used in all calculations: 3.11 Å and 0.014 kcal/mol for He; 3.31 Å and 0.048 kcal/mol for Ne; 4.07 Å and 0.160 kcal/mol for Ar; and 4.38 Å and 0.218 kcal/mol for Kr.