. Author manuscript; available in PMC: 2013 Oct 9.

Published in final edited form as: J Chem Theory Comput. 2012 Apr 3;8(10):3895–3801. doi: 10.1021/ct300180w

Table 1.

Non-Bonded Parameters for Halobenzenes

Atom^a	q, e	σ, Å	ε, kcal/mol
*OPLS-AA:*
CA	−0.115	3.55	0.070
HA	0.115	2.42	0.030
F^b	−0.220	2.85	0.061
Cl	−0.180	3.40	0.300
Br	−0.200	3.47	0.470
I	−0.100	3.75	0.600
CA(F)	0.220	3.55	0.070
CA(Cl)	0.180	3.55	0.070
CA(Br)	0.200	3.55	0.070
CA(I)	0.100	3.55	0.070
*OPLS-AAx:*
Cl	−0.250	3.40	0.300
XC	0.075	0.0	0.0
Br	−0.270	3.47	0.470
XB	0.100	0.0	0.0
I	−0.260	3.75	0.600
XI	0.110	0.0	0.0
CA(Cl)	0.175	3.55	0.070
CA(Br)	0.170	3.55	0.070
CA(I)	0.150	3.55	0.070

CA is the OPLS atom type for a carbon atom in a 6-membered aromatic ring and HA is an attached hydrogen.

For difluorobenzenes, q_F = −0.20; for penta- and hexa-fluorobenzenes, q_F = −0.13.