Table 2.

Reaction Energy and Barrier Height (in kcal/mol) of the Acetate + DCE Reaction in the Gas Phase.

Method	ΔVg	$\mathrm{\Delta }{\text{V}}_{\text{g}}^{\ne }$
M06-2X	−11.3	18.9
BMC-CCSD//M06-2X	−9.9	18.0
G3SX(MP3)//M06-2X	−10.5	17.2
G3SX//M06-2X	−10.7
MC-QDPT//M06-2X	−15.1
MC-QDPT(4)//M06-2X	−10.6
B3LYP	−10.3
HF	−18.4
MOVB (scheme VDC)	−21.7	18.3
MOVB (scheme CDC)	−22.0	23.8
EVB	−7.0	19.2
		22.9, 2.3a

^aThe first value corresponds to TS1, and the second value corresponds to TS2 (see Table 1 for the geometries of TS1 and TS2).