Skip to main content
. Author manuscript; available in PMC: 2012 Mar 8.
Published in final edited form as: J Chem Theory Comput. 2011 Mar 8;7(3):625–632. doi: 10.1021/ct100641a

FIG. 4.

FIG. 4

NCI analysis of formic acid dimer. a) s(ρ) plot for the SCF density. Peaks appear at ρ ≃0.01 au for vdW and ρ ≃0.05 au for hydrogen bonds. b) If the cutoffs are set at s = 0.7 au and ρ < 0.02 au, the isosurface only recovers the van der Waals interactions in the system. c) If the cutoffs are set at s = 0.5 au and 0.02 < ρ < 0.06 au, only the hydrogen bonds are displayed. The NCI colour scale is −0.06 < ρ < 0.06 au.