. Author manuscript; available in PMC: 2013 May 1.

Published in final edited form as: J Chem Theory Comput. 2008 Aug 13;4(9):1480–1493. doi: 10.1021/ct800123c

Table 2.

Unsigned average errors for all molecules in Figure 3, relative to B3LYP/aug-cc-pVTZ, of average polarizability and anisotropy obtained with various parameters typically used in PB applications

Radii	ε_in	δ_avg (%)	STDEV (%)	δ_aniso (%)	STDEV (%)
Tan et al.^a	4	52	20	18	10

CHARM22^b	2	40	13	47	23
	4	26	26	28	13
	8	84	40	17	26
	16	129	50	54	44

Bondi ^c	2	51	6	47	23
	4	9	6	26	15
	8	51	15	14	16
	16	91	17	52	29
EPIC/P2E^d	4.98, 14.55	2	2	5	4
EPIC/P1E^d	11.7	2	2	6	6

Reference 12.

Reference 59.

Bondi radii from reference 60. The Hydrogen radius is set to 1.1 Å following Rowland and Taylor’s recommendations⁷¹.

EPIC used with parameters fit in this work as reported in Table 3.