Figure 5

Volume-quadrupole interdependence. The distribution of 17.1 million molecules from the PubChem Compound database as a function of the molecular volume type and quadrupole component. V _an [in panel (a)-(c)], V _mp [in panel (d)-(f)], and V _so [in panel (g)-(i)] indicate the analytic volume, monopole volume, and self-overlap volume, respectively. Q _x [in panel (a), (d) and (g)], Q _y [in panel (b), (e) and (h)], and Q _z [in panel (c), (f) and (i)] indicate the three components of the quadrupole moment. All three volumes were binned into units of 5.0 ų and the Q _x , Q _y , and Q _z were binned into units of 2.5 Å⁵, 0.5 Å⁵, and 0.1 Å⁵, respectively. The legend indicates the frequency of observation.