Figure 3.

Calculated trigger-bond potential, V_mid,avg, and molecular electrostatic potential surface maximum, V_max, plotted against the experimentally observed impact sensitivities (h_50%) for the three nitroaromatic explosives.⁵ RDX has a different symbol as it is from a different chemical family, nitramines, and its observed h_50% has been obtained from a different source.⁵⁰ The variations between the optimized and the most different crystalline conformations, HNB(opt ≈ expt), TNB(opt ≈ form III, molecule 1 in form I, molecule 2 in form II), TNT(opt, α), and RDX(opt(AAA), opt (AAE), α(AAE), and ε(AAA)), are shown. The atomic charge variations and other electrostatic properties (including V_mid,longest, V_min) are given in Table S3, along with the plotted values.