Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface

Table 6

The thermodynamic data of the S+O₄ reaction on the singlet PES at the B3LYP method (kcal/mol).

Reaction	Δ𝐸^0	Δ𝐻^0	Δ𝐺^0	𝑇Δ𝑆^0
^1S+^1O4 → OOSOO	−67.694	−68.286	−62.177	−6.108
^1S+^1O4 → SO2+^1O2 (^1Δg)	−170.708	−170.708	−173.338	2.629
^1S+^1O4 → SO4 (C2v)	−187.450	−188.042	−179.147	−8.896
^1S+^1O4 → SO4 (C3v)	−164.265	−164.857	−156.922	−7.935