Table 2. Unit Cell Parameters for MOF-5 and DMOF-1 Obtained via Energy Minimization (opt) and Averaging over the MD Trajectory (avg.) at SCC DFTB/3ob and GFN2-xTB Level in Comparison to the Experimental Reference Data.
| system | cell size | parameter set | kmax | a/Å | b/Å | c/Å |
|---|---|---|---|---|---|---|
| MOF-5 | 1·1·1 | avg. 3ob | 2 | 26.143 | ||
| avg. 3ob | 1 | 26.130 | ||||
| avg. 3ob | 0 | 26.134 | ||||
| avg. GFN2 | 1 | 25.287 | ||||
| opt. 3ob | 2 | 26.270 | ||||
| opt. 3ob | 1 | 26.270 | ||||
| opt. 3ob | 0 | 26.270 | ||||
| opt. GFN2 | 1 | 25.398 | ||||
| exp. 258(2) K62 | 25.8320(5) | |||||
| DMOF-1 | 2·2·2 | avg. 3ob | 2 | 11.070 | 9.529 | |
| avg. 3ob | 1 | 11.076 | 9.532 | |||
| avg. 3ob | 0 | 11.071 | 9.531 | |||
| avg. GFN2 | 1 | 10.752 | 9.487 | |||
| opt. 3ob | 2 | 11.187 | 9.558 | |||
| opt. 3ob | 1 | 11.173 | 9.544 | |||
| opt. 3ob | 0 | 11.172 | 9.544 | |||
| opt. GFN2 | 1 | 10.828 | 9.486 | |||
| exp.73 | 10.93 | 9.61 |