Table 2

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

HF/6-31+G(d), TS3HF-SCRF/6-31+G(d), TS378.3PM3, TS3
r(C···Cl)/r(C—Cl)1.321.301.24
r(C—O)/r(C···O)0.690.660.74