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. Author manuscript; available in PMC: 2012 Jul 7.
Published in final edited form as: J Phys Chem B. 2011 Jun 14;115(26):8609–8621. doi: 10.1021/jp202619a

Table 5.

Intermonomer couplings based on the crystal structure in units of meV. Upper triangle: couplings of monomer pairs of A–B, B–C and C–A. Lower triangle: couplings of monomer pairs of A–C, B–A and C–B.

1 2 3 4 5 6 7 8
1 0.14 0.06 −0.06 0.08 0.31 0.16 0.13 3.17
2 0.21 −0.03 −0.32 −0.23 0.99 0.63 0.28 0.47
3 0.19 0.04 −0.28 0.63 0.61 0.27 0.58 0.08
4 0.04 0.06 0.06 0.26 −0.10 −0.04 0.26 −0.15
5 0.08 0.12 0.15 −0.04 0.24 −0.00 −0.10 0.38
6 0.00 0.09 0.09 0.19 −0.20 −0.18 0.24 −0.93
7 0.04 0.05 −0.09 0.63 −0.22 0.03 0.81 1.08
8 0.00 0.07 0.10 −0.12 0.17 −0.13 −0.31 0.49