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.
| M06 | M06-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -17.34 | -2.1370 | -17.26 | -2.0579 |
| 2 | -4.02 | -5.9155 | -4.00 | -5.8969 |
| 3 | 4.73 | -2.0697 | 4.74 | -2.0631 |
| 4 | -2.97 | -9.9713 | -2.94 | -9.9356 |
| 5 | -1.02 | -1.1206 | -0.97 | -1.0675 |
| 6 | 0.20 | -1.1956 | 0.24 | -1.1636 |
| 7 | -5.04 | -1.8438 | -5.03 | -1.8288 |
| 8 | -2.55 | -1.2486 | -2.54 | -1.2444 |
| 9 | -3.37 | -1.5728 | -3.34 | -1.5448 |
| 10 | -19.53 | -2.0260 | -19.49 | -1.9945 |
| 11 | -11.42 | -1.4219 | -11.40 | -1.4018 |
| 12 | -10.58 | -1.9831 | -10.58 | -1.9794 |
| 13 | -7.87 | -1.5665 | -7.82 | -1.5215 |
| 14 | -8.01 | -1.7120 | -7.96 | -1.6610 |
| 15 | -8.11 | -1.5075 | -8.06 | -1.4564 |
| 16 | -7.95 | -1.5477 | -7.91 | -1.5052 |
| 17 | -4.17 | -1.1711 | -4.13 | -1.1302 |
| 18 | -4.38 | -0.4806 | -4.39 | -0.4885 |
| 19 | -13.21 | -1.2090 | -13.21 | -1.2119 |
| 20 | 3.67 | -1.0292 | 3.67 | -1.0256 |
| 21 | -13.82 | -1.2166 | -13.79 | -1.1895 |
| 22 | -12.13 | -1.0301 | -12.09 | -0.9904 |
| 23 | -10.43 | -1.8321 | -10.42 | -1.8155 |
| 24 | -13.69 | -0.8924 | -13.64 | -0.8423 |
| 25 | -5.14 | -1.8444 | -5.12 | -1.8218 |
| 26 | -4.63 | -0.7289 | -4.56 | -0.6642 |
| 27 | -3.58 | -0.8842 | -3.57 | -0.8699 |
| 28 | -7.00 | -1.0963 | -6.97 | -1.0741 |
| 29 | -7.52 | -1.3246 | -7.47 | -1.2747 |
| 30 | -5.37 | -1.1740 | -5.38 | -1.1800 |
| 31 | -0.98 | -1.6805 | -0.96 | -1.6603 |
| 32 | -12.18 | -1.3808 | -12.14 | -1.3438 |
| 33 | -10.15 | -1.7539 | -10.12 | -1.7179 |
| 34 | 1.16 | -1.5357 | 1.17 | -1.5296 |
| 35 | -10.85 | -1.4511 | -10.85 | -1.4502 |
| 36 | -1.50 | -1.5042 | -1.44 | -1.4413 |
| 37 | -4.70 | -1.7982 | -4.66 | -1.7586 |
| 38 | -27.05 | -4.5454 | -27.03 | -4.5346 |
| 39 | -27.92 | -3.8197 | -27.87 | -3.7655 |
| 40 | -29.57 | -4.1669 | -29.52 | -4.1163 |
| 41 | -15.42 | -2.3154 | -15.41 | -2.3081 |
| 42 | -10.61 | -4.2114 | -10.59 | -4.1923 |
| 43 | -2.96 | -0.6590 | -2.87 | -0.5690 |
| MD | -1.99 | -1.96 | ||
| MAD | 1.99 | 1.96 | ||
| RMSD | 2.58 | 2.56 | ||