Table 2.
Dipole moment deviations between QM and MM.
Magnitude difference (%) | Angle difference (°) | |||||
---|---|---|---|---|---|---|
All | Base | Model | All | Base | Model | |
ADa | 10.2 | 10.0 | 11.1 | 12.3 | 13.8 | 3.8 |
AADb | 15.4 | 16.2 | 11.1 | 12.3 | 13.8 | 3.8 |
RMSDc | 22.6 | 23.9 | 12.2 | 15.9 | 17.1 | 5.1 |
AD: average difference.
AAD: average of absolute deviation.
RMSD: root mean square deviation.