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. Author manuscript; available in PMC: 2012 Mar 8.

Published in final edited form as: J Chem Theory Comput. 2011 Mar 8;7(3):658–668. doi: 10.1021/ct100651f

Table 3.

Mean B3LYP-MM parameter values obtained from six least squares fitting experiments. Error bars represent standard deviations.

Parameter name	Parameter Units	Basis Set
		LACVP*		aug-cc-pVDZ
		un-Cp-corr^a	Cp-corr^b	un-Cp-corr^a	Cp-corr^b
ε_H	(kcal/mol)^0.5	0.097 ± 0.009	0.183 ± 0.002	0.306 ± 0.003	0.313 ± 0.002
ε_C		0.589 ± 0.024	0.744 ± 0.003	0.660 ± 0.009	0.714 ± 0.013
ε_N		0.542 ± 0.019	0.744 ± 0.005	0.731 ± 0.009	0.705 ± 0.011
ε_O		0.215 ± 0.004	0.427 ± 0.004	0.595 ± 0.012	0.633 ± 0.013
ε_F		0.013 ± 0.023^c	0.528 ± 0.022	0.362 ± 0.010	0.540 ± 0.014
ε_S		1.117 ± 0.067	1.393 ± 0.023	1.288 ± 0.020	1.379 ± 0.027
ε_Cl		0.909 ± 0.043	1.145 ± 0.023	0.701 ± 0.054	0.974 ± 0.044
q	no units	0.895 ± 0.012	0.860 ± 0.001	0.859 ± 0.004	0.846 ± 0.005
b^hb	kcal/(mol × Å)	1.144 ± 0.024	1.094 ± 0.038	1.888 ± 0.064	1.816 ± 0.090
b^π+	kcal/(mol × Å)	0.410 ± 0.004	0.248 ± 0.006	0.130 ± 0.002	0.116 ± 0.004
r₀^hb	Å	3.000^d	2.283 ± 0.006	2.047 ± 0.002	2.035 ± 0.006
r₀^π+	Å	5.000^e	5.000^e	5.000^e	5.000^e

^a

Parameters fit to interaction energies without explicit counterpoise corrections.

^b

Fit to counterpoise corrected interaction energies. Relative Conformational energies were never counterpoise corrected.

^c

Parameter was constrained to be positive. During the six fitting experiments parameter values from 0.00 to 0.06 were found.

^d

Parameter reached its maximum value of 3.0 Å during least squares optimization.

^e

Parameter was not optimized but set to 5.0 Å.