Table 2.

Calculated ratio of bond breaking and making for different transition states with DCE substrate

	HF/6-31+G(d), TS3	HF-SCRF/6-31+G(d), TS378.3	PM3, TS3
r(C···Cl)/r(C—Cl)	1.32	1.30	1.24
r(C—O)/r(C···O)	0.69	0.66	0.74