Rep:Mod:ap3714
| Type of adduct | Energies (Hartree/mol) PM6 | Ea | ΔrGθ | |||||
|---|---|---|---|---|---|---|---|---|
| Sulfur dioxide | Xylylene | Transition state | Product | Hartree | KJ/mol | Hartree | KJ/mol | |
| Endo | -0.118614 | 0.178035 | 0.090582 | 0.021455 | 0.031161 | 81.8132117 | -0.038281 | -100.5067732 |
| Exo | -0.118614 | 0.178035 | 0.092076 | 0.021455 | 0.032655 | 85.735709 | -0.037966 | -99.67974059 |
| Cheletropic | -0.118614 | 0.178035 | 0.099058 | -0.000002 | 0.039637 | 104.066951 | -0.594233 | -1560.15886 |