Table 3. Comparison of IAM, HAR and TAAM refinement statistics for crystal structure 7 .
HAR was performed using a level of theory of B3LYP with different basis sets, once for a single cycle and iteratively until convergence was achieved. TAAM refinement was also performed for a single cycle and iteratively.
| Method | R1gt (%) | R1all (%) | wR2gt (%) | wR2all (%) | Peak/hole (e Å−3) | Time |
|---|---|---|---|---|---|---|
| olex2.refine IAM | 3.32 | 3.36 | 8.77 | 8.33 | 0.17/−0.19 | 10 s |
| 3-21G | 2.72 | 2.76 | 7.46 | 7.53 | 0.11/−0.15 | 8 min |
| 3-21G iterative | 2.57 | 2.61 | 6.83 | 6.88 | 0.11/−0.15 | 39 min |
| 6-31G(d,p) | 2.61 | 2.65 | 7.17 | 7.24 | 0.14/−0.14 | 18 min |
| 6-31G(d,p) iterative | 2.41 | 2.45 | 6.39 | 6.43 | 0.12/−0.13 | 1 h 28 min |
| Def2-TZVP | 2.65 | 2.69 | 7.24 | 7.31 | 0.14/−0.15 | 1 h 12 min |
| Def2-TZVP iterative | 2.42 | 2.46 | 6.45 | 6.50 | 0.13/−0.14 | 6 h 26 min |
| TAAM | 2.43 | 2.47 | 6.67 | 6.74 | 0.12/−0.13 | 20 s |
| TAAM iterative | 2.32 | 2.37 | 6.18 | 6.23 | 0.11/−0.13 | 5 min |