Table 9. Average Cosine Similarity (S), Relative Integral Change (RIC), Mean Signed Error (MSE), Mean Absolute Error (MAE), and Total Points for All 19 Molecules, with All Quantitative Metrics in Mb.
| S | RIC | MSE | MAE | Points | |
|---|---|---|---|---|---|
| B3LYP | 0.825 | 1.106 | 5.307 | 7.434 | 19 |
| BH&HLYP | 0.837 | 0.643 | –3.106 | 4.274 | 48 |
| BMK | 0.860 | 0.607 | –2.116 | 4.850 | 79 |
| CAM-B3LYP | 0.863 | 0.685 | 1.610 | 4.409 | 74 |
| HSE | 0.842 | 0.851 | 3.490 | 5.288 | 58 |
| M06-2X | 0.923 | 0.431 | 1.081 | 3.693 | 163 |
| M11 | 0.779 | 0.896 | 3.501 | 6.017 | 28 |
| PBE0 | 0.833 | 0.883 | 3.348 | 5.690 | 39 |
| ωB97X-D | 0.862 | 0.664 | 1.024 | 4.590 | 74 |
| X3LYP | 0.822 | 1.148 | 5.735 | 7.827 | 12 |
| EOM-CCSD | 0.890 | 0.708 | –5.682 | 6.389 | 60 |