Table 2. Correlation between the TS Energies and DFT-Calculated Properties^a.

	stability of intermediate	stability of cation intermediate	stability of product	ESP charges	NBO charges
TS energies	0.52	0.15	0.62	0.58	0.47
stability of intermediates		0.06	0.31	0.43	0.25
stability of cation intermediates			0.32	0.31	0.34
stability of products				0.71	0.79
ESP charges					0.72

^aThe TS energies are given relative to the energies of separated substrate and MoCo at the B3LYP level.