Table 3.

Calculated Thermodynamic Properties, gaseous and solvated Relative Change in Enthalpy (ΔH in kcal/mol), and solvated Gibbs Free Energy (ΔG_sol in kcal/mol) for the optimized structures involved in the reaction mechanism UDMH + O₃ →TMT, using MP2/6311G(d) at 298 K.

Species	ΔH	ΔGsol	ΔHsol
UDMH + O3	0	0	0
TS3(a)	26.5	10.1	−1.7
Int 3(a)	−12.7	−4.5	6.4
TS3(b)	−14.5	−2.2	−21.7
Int 3(b)	−38.5	−54.6	−48.8
TS3(c)	−32.8	−39.8	−36.7
TMT	−104.9	−105.9	−105.2