Table 1.

Differences of the atomic total (ΔE _IQA), intra‐atomic (ΔE _intra), and interatomic energies (ΔV _inter; kJ/mol) between the energy minimum and the transition state.

	F–···CH3F			Cl–···CH3Cl			Br–···CH3Br			I–···CH3I
	ΔE IQA	ΔE intra	ΔV inter	ΔE IQA	ΔE intra	ΔV inter	ΔE IQA	ΔE intra	ΔV inter	ΔE IQA	ΔE intra	ΔV inter
C	23	−122	145	49	−14	63	55	−1	56	85	0	85
Xin	−66	91	−157	2	108	−106	16	114	−97	34	132	−98
H a	12	19	−7	15	31	−15	13	28	−15	11	26	−15
Xout	94	−204	298	−10	−156	146	−40	−172	132	−89	−248	159
All	63	−216	278	56	−32	88	44	−32	76	41	−90	131

^aVariation of the three H atoms together, that is, the hydrogen's energies have been summed.