Solvants

E_Products

(Hartree)

E_Reactants

(Hartree)

E_TS

(Hartree)

E_a

(kcal/mol)

Acetonitrile

−1572.081

−1572.080

−1572.076

2.636

DMSO

−1572.081

−1572.081

−1572.076

2.636

Méthanol

−1572.081

−1572.080

−1572.076

2.573

Nitro-methane

−1572.081

−1572.081

−1572.076

2.636

Diethyléthere

−1572.073

−1572.073

−1572.069

2.510

THF

−1572.077

−1572.077

−1572.072

2.573