All results were obtained with the aug-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.
| M05 | M05-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 5.12 | 0.1103 | 5.42 | 0.4095 |
| 2 | 15.52 | -0.2821 | 16.43 | 0.6317 |
| 3 | 27.21 | -0.1913 | 28.70 | 1.3028 |
| 4 | 35.74 | -0.1643 | 37.69 | 1.7917 |
| 5 | 44.81 | -1.1899 | 48.55 | 2.5547 |
| 6 | 44.75 | -1.0477 | 48.20 | 2.4047 |
| 7 | 44.81 | -0.4944 | 47.69 | 2.3903 |
| 8 | 44.19 | -0.1058 | 46.46 | 2.1622 |
| 9 | 70.69 | -1.9127 | 76.43 | 3.8255 |
| 10 | 70.63 | -1.9686 | 76.37 | 3.7671 |
| 11 | 192.94 | -7.1627 | 208.18 | 8.0787 |
| 12 | 199.78 | -12.8163 | 219.14 | 6.5384 |
| 13 | 199.81 | -15.1879 | 218.70 | 3.6999 |
| 14 | 201.98 | -15.9189 | 220.49 | 2.5912 |
| 15 | 35.27 | 1.7652 | 35.58 | 2.0796 |
| 16 | 57.28 | 0.3755 | 57.98 | 1.0839 |
| 17 | 76.88 | 0.3801 | 78.06 | 1.5562 |
| 18 | 116.64 | -1.1554 | 120.83 | 3.0304 |
| 19 | 115.82 | 0.9242 | 118.81 | 3.9076 |
| 20 | 27.17 | 0.5695 | 27.36 | 0.7620 |
| 21 | 48.33 | -0.0653 | 48.85 | 0.4513 |
| 22 | 67.05 | -0.5452 | 68.22 | 0.6176 |
| 23 | 83.35 | -1.4458 | 85.67 | 0.8698 |
| 24 | 83.55 | -1.2505 | 86.11 | 1.3101 |
| 25 | 98.61 | -2.0939 | 102.38 | 1.6805 |
| 26 | 113.27 | -2.4308 | 118.10 | 2.3956 |
| 27 | 33.67 | 5.1729 | 34.73 | 6.2274 |
| MD | -2.15 | 2.52 | ||
| MAD | 2.84 | 2.52 | ||
| RMSD | 5.30 | 3.16 | ||