Eproducts

(Hartree)

Ereactants (Hartree)

ETS

(Hartree)

Ea

(Kcal/mol)

TS1 (Pathway 2a)

−1572.02164

−1572.02164

−1572.02158

0.03765

TS2 (Pathway 2b)

−1892.770

−1892.772

−1892.725

29.4925