TABLE 2.

Molecular Polarizabilities of NMA^a

$\stackrel{‒}{\alpha }$	QM	Drude (unscaled/vthole)	Drude (unscaled/cthole)	Drude (scaled/vthole)	Drude (scaled/cthole)
α xx	9.4	9.2	13.0	6.5	8.2
α xy	0.4	0.6	0.0	0.4	0.0
α xz	0.0	0.0	0.0	0.0	0.0
α yy	8.0	8.0	6.8	5.8	4.9
α yz	0.0	0.0	0.0	0.0	0.0
α zz	6.0	6.4	5.0	4.7	3.7
TR($\stackrel{‒}{\alpha }$)	7.8	7.9	8.3	5.7	5.6

^aThe QM tensor is calculated using density functional theory at the B3LYP/aug-cc-pVDZ basis level. The table includes four electrostatic Drude models, which are distinguished by the magnitude and orientation of their polarizability tensor (see text for definitions). The orientation of the monomer with respect to the Cartesian axes is illustrated in Figure 1.