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Comparison of nearest-neighbor couplings between DFT (B3LYP/6-31G**) and the spectroscopic map. Chromophore numbers are as in Figure 1.
| Labeled chromophores | DFT coupling (cm−1) | Map coupling (cm−1) |
|---|---|---|
| 1,2 | 1.3 | 2.5 |
| 2,3 | 0.0 | 0.9 |
| 3,4 | 0.9 | −1.0 |
| 4,5 | 5.9 | 4.2 |
| 5,6 | 6.2 | 7.9 |
| 6,7 | 7.3 | 4.5 |
