. Author manuscript; available in PMC: 2010 Jan 1.

Published in final edited form as: J Chem Theory Comput. 2009 Jan 1;5(1):1–22. doi: 10.1021/ct800318h

Table 1.

Value of key bond distances (in Å) and angles (in degrees) obtained for the stationary points of the acetate + DCE reaction with the HF, B3LYP, M06-2X, and EVB methods. The geometric parameters are defined in Figure 2. ‘RS’, ‘TS’, and ‘PS’ stand for the reactant ion-molecule complex, the transition state, and the product ion-molecule complex, respectively.

	HF			B3LYP			M06-2X			EVB
	RS	TS	PS	RS	TS	PS	RS	TS	PS	RS	TS1	TS2	PS
C-O(d₁)	3.19	2.12	1.44	3.12	2.09	1.46	3.09	2.01	1.44	2.37	1.86	1.95	1.70
Cl-C(d₂)	1.82	2.36	3.49	1.84	2.35	3.44	1.81	2.28	3.23	2.40	2.90	3.34	4.89
O-C-Cl (a₁)	126	164	166	126	164	169	129	166	165	170	124	169	98
O-C-C (a₂)	86	91	113	91	96	114	72	95	113	95	107	100	118