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Lattice-energy optimizations on αI-quinacridone without lattice defects. ‘Dreiding’ denotes the Dreiding force field with 6-31G**-ESP charges and Ewald summation.
| Experimental† | Dreiding | DFT-D | |
|---|---|---|---|
| a (Å) | 3.8017 (15) | 3.9241 | 3.685 |
| b (Å) | 6.901 (3) | 6.8938 | 6.386 |
| c (Å) | 14.766 (6) | 14.9598 | 14.574 |
| α (°) | 99.30 (8) | 98.999 | 101.486 |
| β (°) | 99.74 (6) | 100.601 | 97.861 |
| γ (°) | 110.48 (6) | 114.976 | 100.066 |
| V (Å3) | 346.67 (11) | 347.917 | 325.646 |
After unit-cell transformation.
