All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| LC-ωPBE | LC-ωPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.25 | -1.2885 | -0.84 | 0.1237 |
| 2 | -4.50 | -2.4679 | -4.88 | -2.8491 |
| 3 | 2.66 | 5.2092 | 3.45 | 5.9996 |
| 4 | -4.89 | -1.0129 | -4.45 | -0.5721 |
| 5 | -11.32 | -4.3055 | -11.39 | -4.3849 |
| 6 | -13.84 | -3.8813 | -13.79 | -3.8282 |
| 7 | -27.01 | -6.8829 | -28.16 | -8.0273 |
| 8 | -33.71 | -8.3379 | -34.19 | -8.8154 |
| 9 | -30.56 | -4.1411 | -30.55 | -4.1340 |
| 10 | -27.73 | -0.8809 | -28.16 | -1.3067 |
| 11 | -13.39 | 12.9413 | -12.59 | 13.7426 |
| 12 | -33.23 | -3.9988 | -33.56 | -4.3263 |
| 13 | -42.97 | -10.2356 | -44.19 | -11.4610 |
| 14 | -48.26 | -14.3465 | -48.71 | -14.8038 |
| 15 | -49.20 | -10.3281 | -49.23 | -10.3633 |
| 16 | -49.96 | -2.8835 | -50.70 | -3.6184 |
| 17 | -54.34 | -5.9224 | -54.58 | -6.1563 |
| 18 | -68.49 | -8.0228 | -68.39 | -7.9205 |
| 19 | -74.24 | -9.4647 | -74.32 | -9.5390 |
| 20 | -66.82 | 1.8964 | -66.74 | 1.9847 |
| 21 | -77.46 | 3.2813 | -77.36 | 3.3836 |
| 22 | -122.98 | -13.9245 | -123.77 | -14.7077 |
| 23 | -135.10 | -0.8094 | -135.10 | -0.8074 |
| 24 | -167.14 | -15.5700 | -168.99 | -17.4239 |
| 25 | -216.05 | -3.3473 | -216.02 | -3.3241 |
| MD | -4.35 | -4.53 | ||
| MAD | 6.22 | 6.54 | ||
| RMSD | 7.65 | 8.14 | ||