Table 4. Unit Cell Parameters for MIL-68(Al) and MIL-53(Al) Obtained via Energy Minimization (opt) and Averaging over the MD Trajectory (avg.) at SCC DFTB and GFN2-xTB Level in Comparison to the Experimental Reference Data.
| system | cell size | parameter set | kmax | a/Å | b/Å | c/Å |
|---|---|---|---|---|---|---|
| MIL-68(Al) | 1·1·3 | avg. matsci | 1 | 21.200 | 35.988 | 6.769 |
| avg. matsci | 0 | 21.195 | 35.979 | 6.769 | ||
| avg. GFN2 | 1 | 20.251 | 33.201 | 6.606 | ||
| opt. matsci | 1 | 21.227 | 36.066 | 6.792 | ||
| opt. matsci | 0 | 21.217 | 36.082 | 6.806 | ||
| opt. GFN2 | 1 | 21.037 | 34.971 | 6.638 | ||
| exp.74 | 20.51(1) | 35.92(1) | 6.683(1) | |||
| MIL-53(Al) | 2·1·1 | avg. matsci | 1 | 6.767 | 16.787 | 12.992 |
| avg. matsci | 0 | 6.766 | 16.803 | 12.970 | ||
| avg. GFN2 | 1 | 6.458 | 17.222 | 11.319 | ||
| opt. matsci | 1 | 6.789 | 16.853 | 12.945 | ||
| opt. matsci | 0 | 6.804 | 16.500 | 13.408 | ||
| opt. GFN2 | 1 | 6.730 | 17.710 | 10.964 | ||
| exp. 548 K68 | 6.608(1) | 16.675(3) | 12.813(2) |