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. 2022 Apr 12;22(5):2812–2823. doi: 10.1021/acs.cgd.2c00307

Figure 7.

Figure 7

Interaction energies (B97D3/Def2SVP/W06) between the organized hexamer chains as a function of the number (m) of model hexamers forming the stack and as a function of the position (k) of the interaction in the stack. Note that hexamers without the furan cycles were used as model oligomers for the calculations.