AbstractIn order to select suitable isodesmic reactions, heats of formation at 298 K of seven aromatic nitro compounds were calculated by various density functional theories, together with different basis sets. The calculated heats of formation for nitrobenzene, 1,2‐dinitrobenzene, 1,3‐dinitrobenzene, 1,4‐dinitrobenzene, 1,3,5‐trinitrobenzene, 1,2,3‐trinitrobenzene, and 1,2,4‐trinitrobenzene by various DFT methods were averaged to be 14.84, 23.23, 12.84, 12.89, 14.71, 30.61, and 25.73 kcal/mol, respectively. These values are very close to the experimental or multivariable linear regress