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.
| M06L | M06L-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.81 | -0.4785 | 0.86 | -0.4261 |
| 2 | 2.80 | 0.3791 | 2.83 | 0.4136 |
| 3 | 0.97 | -0.4327 | 1.01 | -0.3875 |
| 4 | 0.01 | -0.8354 | 0.06 | -0.7921 |
| 5 | 0.25 | -0.9137 | 0.30 | -0.8630 |
| 6 | 0.59 | -0.8307 | 0.64 | -0.7758 |
| 7 | 0.47 | -0.2218 | 0.50 | -0.1889 |
| 8 | 1.06 | -0.2630 | 1.13 | -0.1901 |
| 9 | -0.07 | -0.7467 | 0.00 | -0.6840 |
| 10 | -0.32 | -0.7589 | -0.28 | -0.7167 |
| 11 | 0.10 | -0.7007 | 0.14 | -0.6554 |
| 12 | 0.25 | -0.7886 | 0.30 | -0.7419 |
| 13 | 0.54 | -0.7466 | 0.59 | -0.6990 |
| 14 | 0.00 | -0.7013 | 0.06 | -0.6401 |
| 15 | 0.95 | -0.3456 | 1.00 | -0.2989 |
| 16 | 0.72 | -0.9757 | 0.77 | -0.9345 |
| 17 | 0.28 | -0.8573 | 0.33 | -0.8055 |
| 18 | 1.30 | -0.9032 | 1.35 | -0.8516 |
| 19 | 0.95 | -1.1238 | 1.00 | -1.0690 |
| 20 | 0.51 | -1.1335 | 0.56 | -1.0756 |
| 21 | 3.25 | 0.4506 | 3.29 | 0.4939 |
| 22 | -0.23 | -0.8113 | -0.19 | -0.7685 |
| 23 | 0.42 | -0.2575 | 0.45 | -0.2316 |
| 24 | -0.05 | -0.5457 | 0.00 | -0.4994 |
| 25 | 0.89 | -0.3543 | 0.91 | -0.3297 |
| 26 | 0.89 | -0.3493 | 0.92 | -0.3217 |
| 27 | 0.06 | -0.7772 | 0.10 | -0.7440 |
| 28 | 3.83 | 0.5407 | 3.86 | 0.5718 |
| MD | -0.55 | -0.51 | ||
| MAD | 0.65 | 0.61 | ||
| RMSD | 0.70 | 0.66 | ||