Table 3. Results of fragmentation for systems with metal–hydrogen bonds including.
(1) Calculation time for the non-fragmented system, (2) acceleration, (3) calculation time for the fragment containing metal as a percentage of the total calculation time [% time Frag(Met)], (4) average X—H bond length deviation between regular and fragmentation-based HAR and the non-fragmented version of HAR (∣ΔR∣), (5) deviation for the metal–hydrogen bond [∣ΔR∣ (M—H)] and (6) wRMSD for the metal–hydrogen bond (M—H).
| CSD code | Formula | Time (s) | Speed-up | % time Frag(Met) | ∣ΔR∣ (mÅ) | ∣ΔR∣ (M—H) (mÅ) | wRMSD M—H |
|---|---|---|---|---|---|---|---|
| AHUKIZ | C38H44FeN2P2 | 1373 | 3.9 | 66 | 6.4 | 12.7 | 0.61 |
| LOKPOT | C42H50N2Zn | 856 | 3.4 | 77 | 2.1 | 0.1 | 0.004 |
| MOVPIZ | C27H52NNiP2 +, C24H20B− | 1057 | 3.0 | 63 | 4.2 | 3.0 | 0.41 |
| MUHBOI | C27H38FeN2O2P+, BF4 − | 849 | 3.3 | 81 | 2.6 | 8.2 | 0.48 |
| PPHCHN11 | C54H46CoN2P3 | 2167 | 7.6 | 67 | 2.9 | 10.6 | 0.70 |
| QEPCOG | C43H68B2MgN2O2 | 847 | 5.1 | 48 | 4.5 | 0.3 | 0.026 |
| YULKIC | C55H76Fe2P6, 2C5H12 | 11811 | 6.5 | 96 | 3.0 | 2.6 | 0.10 |