Table 3. Average Cosine Similarity (S), Relative Integral Change (RIC), Mean Signed Error (MSE), Mean Absolute Error (MAE), and Total Points for Ethene, Propene, cis-Butene, and trans-Butene, with All Quantitative Metrics in Mb.
| S | RIC | MSE | MAE | Points | |
|---|---|---|---|---|---|
| B3LYP | 0.981 | 0.466 | 7.729 | 8.725 | 1 |
| BH&HLYP | 0.990 | 0.188 | –1.113 | 3.912 | 6 |
| BMK | 0.988 | 0.217 | –3.731 | 4.912 | 8 |
| CAM-B3LYP | 0.991 | 0.123 | 1.312 | 2.956 | 25 |
| HSE | 0.986 | 0.259 | 3.282 | 4.954 | 15 |
| M06-2X | 0.990 | 0.116 | –0.473 | 2.822 | 28 |
| M11 | 0.990 | 0.242 | 3.106 | 4.640 | 9 |
| PBE0 | 0.987 | 0.268 | 3.247 | 4.972 | 22 |
| ωB97X-D | 0.990 | 0.133 | –0.455 | 3.138 | 21 |
| X3LYP | 0.982 | 0.469 | 7.925 | 8.509 | 2 |
| EOM-CCSD | 0.980 | 0.669 | –14.299 | 14.309 | 0 |