Table 3.

TD‐DFT computations of g _lum,calcd. for compound (R)‐6′, compared with the experimental value. All computations utilize the def2‐SV(P) basis set.

Method	|μ| [10−20 esu cm]	|m| [10−20 erg G−1]	θ μ,m	g lum,calcd [10−4]
CAM‐B3LYP	1125	1.697	89.76	+0.248
CAM‐B3LYP‐D3(BJ)	1109	1.773	93.73	−4.16
ωB97XD	1096	1.862	92.95	−3.50
M06‐2X	1106	1.771	96.39	−7.13
experimental for (R)‐6				−8