Our original set of 50 nitroaromatic molecules was extended to 53 with the inclusion of 2,4-DNP, TATB and ATNAN -see Scheme 1S of the Electronic Supplementary Information (ESI) for their molecular structures, and Table for the meaning of the acronyms. In all cases, we employed the previously M06-2X/TZVP optimized geometries to compute single point B3LYP/6-311+G(d) electron densities, which afterward were divided into atom-centered DMA electric multipoles. The properties of each molecule comprised three derived DMA properties described below and the number of nitro (𝑁𝑂 ' ) groups. The experimental ℎ .# values were taken from reference 41.