Common differences between alternative structure pairs, before and after DFT structural relaxation.
| Difference type | Initial (%) | Fixed-cell opt. (%) | Full-cell opt. (%) |
|---|---|---|---|
| Methyl | 189 (28.7) | 88 (65.7) | 73 (64.6) |
| CH | 122 (18.5) | 1 (0.7) | 0 (0) |
| OH | 111 (16.9) | 17 (12.7) | 17 (15.0) |
| CH2 | 98 (14.9) | 12a (9.0) | 11a (9.7) |
| NH2 | 35 (5.3) | 1 (0.7) | 1 (0.9) |
| NH | 33 (5.0) | 1 (0.7) | 1 (0.9) |
| H2O | 27 (4.1) | 2 (1.5) | 0 (0) |
| NH3+ | 18 (2.7) | 1 (0.7) | 0 (0) |
| Others | 25 (3.8) | 11 (8.2) | 10 (8.8) |
| Total | 658 | 134 | 113 |
a
Value is potentially misleading, as 9 of these pairs involve the same form of one compound (base reference code: HXMTAM). Note that percentages may not add to exactly 100% due to rounding.