Table 3. Optimal Unit Cell Parameters for Pent-4-ynoic Acid Solid.
| pent-4-ynoic acid solid | a (Å) | b (Å) | c (Å) | α (deg) | β (deg) | γ (deg) |
| PM3 | 7.3 | 5.8 | 27.3 | 90 | 90 | 90 |
| AM1 | 7.6 | 5.3 | 27.1 | 90 | 90 | 90 |
| experimental data48 | 6.862(1) | 5.7465(7) | 27.192(8) | 90 | 90 | 90 |
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