Table 2.
Computational results for the four low-lying configurations of the pyrene dimer.
| Parameter | Configuration (Symmetry) | |||
|---|---|---|---|---|
| L (C2h) | G (Cs) | S (C2h) | X (D2h) | |
| /pm | 344 | 347 | 350 | 355 |
| ΔE/kJ/mol | –52.1 | –50.3 | –49.1 | –48.4 |
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