Table 5. Discrepancies between HAR with and without transferability applied.
The average X—H bond length deviation (∣ΔR∣; calculated separately for C—H, N—H and O—H) and wRMSD (∣ΔR∣); for SiH(Ph)3 and Pro2Ala4 there are values for comparison to HAR with fragmentation [option (a)] and to regular HAR [option (b)].
| ∣ΔR∣ | wRMSD | ∣ΔR∣ C—H | ∣ΔR∣ N—H | ∣ΔR∣ O—H | |
|---|---|---|---|---|---|
| ARAQUH | 2.6 | 0.14 | 3.6 | 1.0 | – |
| SIFBAN | 3.9 | 0.40 | 4.2 | 1.0 | – |
| EGUFIY | 2.9 | 0.24 | 3.0 | – | 2.3 |
| PCYPOL04 | 1.5 | 0.25 | 1.4 | – | 1.8 |
| SiH(Ph)3 (a) | 2.2 | 0.32 | 2.2 | – | – |
| SiH(Ph)3 (b) | 1.8 | 0.28 | 1.8 | – | – |
| Pro2Ala4 (a) | 6.3 | 0.47 | 6.0 | 8.6 | – |
| Pro2Ala4 (b) | 7.3 | 0.58 | 6.2 | 17.0 | – |