Table 4. Optimization steps and frequencies for solvated molecules.
| N steps | MAD [cm ] |
|||
| PM3 | RHF/STO-3G | PM3 | RHF/STO-3G | |
| A1 | – | 14 | 135.1 | 131.9 |
| A2 | 9 | 10 | 121.5 | 90.8 |
| A3 | 6 | 8 | 64.6 | 39.2 |
| A4 | 6 | 18 | 25.7 | 37.9 |
| A5 | 4 | 17 | 16.9 | 24.6 |
| A6 | 10 | 9 | 30.4 | 15.5 |
| A7 | 32 | 32 |
 24.8 |
22.3 |
| A8 | 25 | 24 | 56.2 | 32.8 |
| A9 | 34 | 19 | 27.3 | 31.3 |
| A10 | 32 | 18 | 58.3 | 62.2 |
| O1 | – | 6 | 151.8 | 60.1 |
| O2 | – | 8 | 111.5 | 36.2 |
| O3 | 15 | 8 | 96.8 | 57.0 |
| O4 | 6 | 8 |
 67.1 |
28.3 |
| O5 | 11 | 9 | 85.6 | 29.8 |
| O6 | 15 | 11 |
 56.0 |
54.5 |
| O7 | 6 | 6 | 50.1 | 24.5 |
| O8 | 11 | 7 |
 87.7 |
 22.0 |
| O9 | 6 | 8 |
 28.8 |
 12.6 |
| O10 | 3 | 6 | 20.8 | 19.9 |
Number of optimization steps for PM3/PCM and RHF/STO-3G/PCM optimizations along with Mean Absolute Deviations (MADs) of vibrational frequencies when going from gas phase to a solvated molecule for all 20 small molecules tested in this work. All optimizations were done in Cartesian coordinates. Translational and rotational frequencies are not included. Dashes marks unconverged structures after 100 optimization steps.
marks optimized structures with at least one imaginary frequency.