“…We have computed the rates and specific and molar heats of explosion for a chemically diverse set of 24 organic explosive molecules. The molecules comprise the nitrate ester-based explosives erythritol tetranitrate ([(2 R ,3 S )-1,3,4-trinitrooxybutan-2-yl] nitrate, ETN), its isomer L-ETN, pentaerythritol tetranitrate ([3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate, PETN), and the PETN derivatives 2-((nitrooxy)methyl)propane-1,3-diyl-dinitrate (PETN-CH), 2-methyl-2((nitrooxy)methyl)propane-1,3-diyl-dinitrate (PETN-CMe), and 2,2,2-tris(nitroxymethyl)ethylamine (PETN-CNH 2 ), the nitramines cyclotrimethylene trinitramine (1,3,5-trinitro-1,3,5-triazinane, RDX), cyclotetramethylene tetranitramine (HMX), erythritol tetranitramine ( N , N ′,N″, N ‴-(butane-1,2,3,4-tetrayl)tetranitramide, ETNA), and hexanitrohexaazaisowurtzitane (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.0. , 0 , ]dodecane, CL-20), the nitroaromatic molecules diamino trinitrobenzene (2,4,6-trinitrobenzene-1,3-diamine, DATB), triamino trinitrobenzene (TATB), three isomers of trinitrotoluene (TNT), 2,3,4-TNT, 3,4,5-TNT, and 2,4,6-TNT, 2,4,6-trinitrobenzaldehyde (TNBAL, see Supporting Information), N -Methyl-N,2,4,6-tetranitroaniline (tetryl), 2,4,6-trinitroaniline (TNA), 2,4,6-trinitrophenol (picric acid), hexanitrostilbene (1,3,5-trinitro-2-[(E)-2-(2,4,6-trinitrophenyl)ethenyl]benzene, HNS), and 2,4-dinitroanisole (1-methoxy-2,4-dinitrobenzene, DNAN), the nitrimine nitroguanidine (1-nitroguanidine, NQ), the azoxyfurazan 3,3′-diamino-4,4′-azoxyfurazan ((4-amino-1,2,5-oxadiazol-3-yl)-[(4-amino-1,2,5-oxadiazol-3-yl)imino]-oxidoazanium, DAAF), and the azide erythritol tetraazide (1,2,3,4-tetraazidobutane, ETA) . The structures of the 24 molecules are depicted in Figure .…”