. Author manuscript; available in PMC: 2010 Dec 2.

Published in final edited form as: J Chem Theory Comput. 2007 Nov 1;3(6):1987–1992. doi: 10.1021/ct7001754

Table 4.

Computed Oxygen-Oxygen Distances (Å) for Complexes 3 and 4^a

X	HF^b	OPLS-AA	OPLS/CM1A
NH₂	2.955, 3.029	2.734, 2.767	2.759, 2.844
CH₃	2.945, 3.044	2.734, 2.766	2.757, 2.851
OH	2.947, 3.028	2.733, 2.769	2.760, 2.837
H	2.940, 3.050	2.728, 2.767	2.754, 2.850
F	2.936, 3.036	2.731, 2.770	2.751, 2.843
Cl	2.926, 3.048	2.729, 2.770	2.749, 2.846
CF₃	2.913, 3.056	2.731, 2.772	2.746, 2.853
CN	2.904, 3.061	2.730, 2.759	2.739, 2.845
NO₂	2.895, 3.068	2.731, 2.772	2.735, 2.867

Values x, y are for 3 and 4.

HF/6-311+G(d, p).