Table 3.

Variation of the interatomic terms (kJ/mol) between the energy minimum and the TS.

	F–···CH3F			Cl–···CH3Cl			Br–···CH3Br			I–···CH3I
	ΔV inter	ΔV cl	ΔV xc	ΔV inter	ΔV cl	ΔV xc	ΔV inter	ΔV cl	ΔV xc	ΔV inter	ΔV cl	ΔV xc
C—Xout	596	321	274	325	−60	386	302	−60	362	360	7	353
C—Xin	−278	−20	−258	−226	−5	−221	−228	−17	−211	−244	−36	−208
Xout—Xin	−25	−16	−9	27	39	−12	40	52	−13	56	70	−14
C—H a	−9	−1	−8	7	16	−9	12	19	−8	17	24	−8
Xout—H a	7	7	0	−20	−20	1	−26	−26	0	−34	−33	−1
H—Xin a	−4	2	−6	−4	0	−5	−1	3	−4	3	6	−3
H—H’ a	0	−2	2	3	2	1	2	1	1	3	2	1

^aThree identical terms are obtained for each system.