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. Author manuscript; available in PMC: 2015 Feb 1.
Published in final edited form as: J Mol Graph Model. 2013 Oct 24;0:10.1016/j.jmgm.2013.10.007. doi: 10.1016/j.jmgm.2013.10.007

Figure 4.

Figure 4

Structures of C71H24 at singlet and triplet at M06-2x/6-31G*, and spin density for the triplet. (a) C1-C2=1.5946 Å, C1-C3=1.6141 Å, ∠C2C1C2,=138.3°, ∠C3C1C3,=138.1° (b) triplet state: C1-C2=2.6502 Å, C1-C3=2.6502 Å , C2-C3=1.7153 Å. (quintet: C1-C2=2.6344 Å, C1-C3=2.6345 Å , C2-C3=1.7484 Å) (c) Spin density (isosurface=0.004au)