Table 4.
Statistics of the 44 outliers*
| Interaction Type | AL | AE | AE | F94 | F03 | |||||
|---|---|---|---|---|---|---|---|---|---|---|
| AUE | RMSE | AUE. | RMSE | AUE | RMSE | AUE | RMSE | AUE | RMSE | |
| With original van der Waals parameters | ||||||||||
| π-π | 3.090 | 3.121 | 3.104 | 3.135 | 3.086 | 3.117 | 3.723 | 3.791 | 3.511 | 3.555 |
| H-bonding | 2.818 | 2.874 | 2.831 | 2.844 | 3.740 | 3.751 | 2.234 | 2.234 | 1.786 | 1.795 |
| n-σ* | 3.513 | 3.587 | 3.918 | 4.021 | 3.562 | 3.641 | 10.009 | 10.030 | 10.783 | 10.829 |
| Cation-π | 3.158 | 3.186 | 2.557 | 2.593 | 3.110 | 3.138 | 6.844 | 6.942 | 7.193 | 7.269 |
| Sulfur-containing | 2.725 | 2.729 | 2.780 | 2.784 | 2.717 | 2.721 | 3.011 | 3.015 | 2.717 | 2.725 |
| Total | 3.131 | 3.179 | 3.047 | 3.133 | 3.208 | 3.257 | 5.714 | 6.368 | 5.839 | 6.668 |
| With adjusted van der Waals parameters | ||||||||||
| π-π | 0.825 | 1.084 | 0.829 | 1.083 | 0.822 | 1.079 | 1.370 | 1.724 | 1.173 | 1.448 |
| H-bonding | 2.814 | 2.883 | 2.827 | 2.847 | 3.735 | 3.751 | 2.239 | 2.242 | 1.791 | 1.795 |
| n-σ* | 3.178 | 3.259 | 3.582 | 3.696 | 3.226 | 3.314 | 9.674 | 9.698 | 10.448 | 10.499 |
| Cation-π | 3.625 | 3.655 | 3.025 | 3.066 | 3.578 | 3.608 | 6.376 | 6.543 | 6.725 | 6.848 |
| Sulfur-containing | 2.135 | 2.152 | 2.190 | 2.202 | 2.127 | 2.144 | 2.420 | 2.423 | 2.127 | 2.156 |
| Total | 2.463 | 2.784 | 2.377 | 2.684 | 2.541 | 2.870 | 4.746 | 5.821 | 4.875 | 6.151 |
*
AUE: average unsigned error; RMSE: the root-mean-square error. All energies are in kcal/mol.