. Author manuscript; available in PMC: 2014 May 11.

Published in final edited form as: J Chem Theory Comput. 2009 Jun 5;5(7):1785–1802. doi: 10.1021/ct900029d

Table 2.

Error obtained with the optimized polarization radii of the G1 sets when EPIC molecular polarizability tensors are compared to B3LYP for different molecule datasets.

Model^a	δ_avg (%)	δ_aniso (%)	RRMS (%)
Polarizability training dataset: 265 molecules
G1-4	5.0	20.9	12.7
G1-9	3.2	9.1	6.7
G1-12	2.9	5.3	5.0
G1-24	2.3	5.2	4.4

Polarizability validation dataset: 442 molecules
G1-4	4.0	18.2	12.3
G1-9	2.7	7.6	6.7
G1-12	2.6	5.1	5.3
G1-24	2.1	5.4	4.6

Polarizability dataset: 707 molecules
G1-4	4.4	19.2	12.4
G1-9	2.9	8.2	6.7
G1-12	2.7	5.2	5.2
G1-24	2.2	5.4	4.6

Model using the parameters given in Table 1.