With the 3D structures of our HEMs as input geometries, we conducted DFT optimizations (B3LYP/6-31+G(d,p)) and single point calculations (M06-2X/def2-TZVP) in the gas-phase. Extraction of a suite of geometric and electronic parameters for the explosophores in these HEMs (Figure ) was then conducted using automated computational tools (disclosed in the SI). These parameters included NBO charges, electrostatic potential (ESP) charges, predicted NMR shifts, NBO orbitals, Sterimol descriptors, vibrational frequencies, and a series of geometric descriptors such as bond angles, distances, and dihedral angles. Mathematical combinations of these parameters could provide additional parameters for evaluation such as bond orders and HOMO-LUMO gap energies (see SI for details). Lastly, parameters calculated from Hirshfeld isosurfaces were obtained to explore correlations between crystal packing and HEM sensitivity.