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. 2019 May 24;9(29):16366–16374. doi: 10.1039/c9ra02558h

FMO energies a.u., polarizability, α, and dipole moments μ (Debye) of I, B, IA, IB, IC, ID and IE.

I B IA IB IC ID IE
E LUMO −0.08566 −0.102238 −0.09260 −0.09236 −0.09241 −0.09252 −0.09325
E HOMO −0.21264 −0.229590 −0.21643 −0.21639 −0.21641 −0.21645 −0.21483
ΔEHOMO–LUMO 0.12698 0.127352 0.12383 0.12403 0.12400 0.12393 0.12158
μ X −3.1834 1.432154 −4.7983 4.6656 −4.6721 −4.7045 4.3046
Y −3.3243 0.8944709 0.4310 −0.5293 −0.6937 −0.8832 −1.2000
Z 0.1063 0.0782323 −0.0001 −0.0002 0.0004 −0.0004 0.4717
Total 4.6039 4.2964 4.8176 4.6955 4.7233 4.7867 4.4936
Polarizability α 353.77 182.53 535.49 559.57 583.29 606.86 652.76