Table 5. Absolute timings for energy and gradient evaluations.
| System | PDB | Nat | Ntes | DIIS | PCM | PCM/DIIS | PCM/SOSCF | |
| Chignolin | 1UAO | 138 | 1355 | 6 | 29 | 21 | 21 | (0.4) |
| Trp-cage | 1L2Y | 304 | 2609 | 61 | 159 | 158 | 141 | (1.4) |
| Crambine | 1CRN | 642 | 4112 | 563 | 1293 | 1314 | 1277 | (6) |
| Trypsin Inhibitor | 5PTI | 892 | 6315 | – | 3455 | 3649 | 3409 | (12) |
| Ubiquitin | 1UBI | 1231 | 7956 | – | 6732 | 8777 | 7607 | (22) |
Absolute timings in seconds for energy and gradient evaluation for various proteins using both gas phase PM3 and PM3/PCM. Numbers in parenthesis are analytic electronic field gradient timings used in the analytical PM3/PCM gradient. No gas phase SCF converged without DIIS.