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. Author manuscript; available in PMC: 2014 Feb 5.
Published in final edited form as: J Phys Chem A. 2012 Sep 4;116(36):9131–9141. doi: 10.1021/jp306239c

Figure 7.

Figure 7

Calculated anisotropic molecular polarizabilities for a set of 112 neutral organic molecules. Results from DFTB3 (spheres), DFTB3/CPE/iso (triangles) and DFTB/CPE/aniso (crosses) calculations are compared with DFTB/B3LYP reference data (diagonal line).