Table 1 Classification of 69,089 unique dimers (from 3082 cocrystals) into HB, HaB, ST, wHB and other unclassified interaction types with their average interaction energies
From: The interplay between hydrogen bonds and stacking/T-type interactions in molecular cocrystals
Hierarchy | Dimer Type | All Unique Dimers (69,089) | Fraction all unique dimers | All Dimers (119,396) | Fraction all dimers | Average Interaction Energy (kJ/mol) |
|---|---|---|---|---|---|---|
1 | HB | 5623 | 8.1% | 10,481 | 8.8% | –48 ± 21 |
2 | HaB | 290 | 0.4% | 481 | 0.4% | –14 ± 14 |
3 | ST | 14,782 | 21.4% | 25,011 | 20.9% | –25 ± 17 |
4 | wHB | 7312 | 10.6% | 13,763 | 11.5% | –12 ± 7 |
– | Unclassified | 41,082 | 59.5% | 69,660 | 58.3% | –5 ± 5 |
