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 | -5.55 | -4.5938 | -5.28 | -4.3242 |
| 2 | 2.42 | 4.4484 | 2.40 | 4.4330 |
| 3 | -0.07 | 2.4822 | 0.03 | 2.5792 |
| 4 | -8.74 | -4.8645 | -8.64 | -4.7576 |
| 5 | -16.79 | -9.7762 | -16.79 | -9.7775 |
| 6 | -10.52 | -0.5624 | -10.55 | -0.5939 |
| 7 | -23.50 | -3.3699 | -23.67 | -3.5424 |
| 8 | -28.39 | -3.0179 | -28.44 | -3.0695 |
| 9 | -29.22 | -2.7990 | -29.22 | -2.7989 |
| 10 | -36.01 | -9.1584 | -36.01 | -9.1648 |
| 11 | -10.42 | 15.9117 | -10.41 | 15.9203 |
| 12 | -28.77 | 0.4572 | -28.79 | 0.4410 |
| 13 | -32.83 | -0.1037 | -32.96 | -0.2330 |
| 14 | -44.11 | -10.1960 | -44.12 | -10.2137 |
| 15 | -43.47 | -4.6022 | -43.47 | -4.6030 |
| 16 | -43.68 | 3.4029 | -43.69 | 3.3921 |
| 17 | -49.05 | -0.6321 | -49.07 | -0.6510 |
| 18 | -62.09 | -1.6171 | -62.09 | -1.6152 |
| 19 | -67.09 | -2.3094 | -67.09 | -2.3110 |
| 20 | -68.07 | 0.6534 | -68.06 | 0.6550 |
| 21 | -70.00 | 10.7394 | -70.00 | 10.7411 |
| 22 | -111.48 | -2.4246 | -111.57 | -2.5086 |
| 23 | -139.55 | -5.2578 | -139.55 | -5.2577 |
| 24 | -151.06 | 0.5106 | -151.46 | 0.1140 |
| 25 | -216.37 | -3.6708 | -216.37 | -3.6706 |
| MD | -1.21 | -1.23 | ||
| MAD | 4.30 | 4.29 | ||
| RMSD | 5.80 | 5.80 | ||