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. 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 7.

Computed Interaction Energies (−ΔE, kcal/mol) for Complexes 5 using Polarizable Force Fields, and Optimized O-Cl Distances (Å)

− Δ E − Δ E r(O-Cl) r(O-Cl) r(O-Cl)
X OPLS-AAP OPLS/CM1AP HFa OPLS-AAP OPLS/CM1AP
NH2 20.48 19.93 3.181 3.119 3.146
CH3 19.32 20.74 3.164 3.124 3.136
OH 20.59 21.40 3.164 3.111 3.129
H 19.95 21.08 3.154 3.121 3.133
F 22.83 24.35 3.145 3.111 3.120
Cl 22.91 24.76 3.125 3.113 3.118
CF3 24.16 26.76 3.098 3.109 3.106
CN 23.69 28.89 3.080 3.112 3.101
NO2 24.17 32.47 3.059 3.109 3.082
mueb 6.25 3.77
a

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

b

Mean unsigned error to MP2 ΔE in Table 6.