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 | 316.05 | 1.1542 | 316.05 | 1.1542 |
| 2 | 118.07 | -5.2287 | 118.07 | -5.2287 |
| 3 | 205.91 | -8.9937 | 205.91 | -8.9937 |
| 4 | 198.39 | 7.9886 | 198.39 | 7.9886 |
| 5 | 262.84 | 3.2364 | 262.84 | 3.2364 |
| 6 | 339.46 | 4.1648 | 339.46 | 4.1648 |
| 7 | 315.71 | 1.9072 | 315.71 | 1.9072 |
| 8 | 398.13 | -3.5719 | 398.13 | -3.5719 |
| 9 | 103.61 | -14.8856 | 103.61 | -14.8856 |
| 10 | 173.69 | -2.6125 | 173.69 | -2.6125 |
| 11 | 135.62 | -2.3787 | 135.62 | -2.3787 |
| 12 | 185.94 | -2.0595 | 185.94 | -2.0595 |
| 13 | 243.88 | 1.9844 | 243.88 | 1.9844 |
| 14 | 236.14 | -2.8589 | 236.14 | -2.8589 |
| 15 | 297.40 | -1.6992 | 297.40 | -1.6992 |
| 16 | 289.61 | -6.7245 | 289.61 | -6.7246 |
| 17 | 230.55 | -5.1427 | 230.55 | -5.1427 |
| 18 | 297.54 | -3.3776 | 297.54 | -3.3776 |
| 19 | 285.04 | -7.6073 | 285.04 | -7.6073 |
| 20 | 363.35 | -7.9651 | 363.35 | -7.9651 |
| 21 | 256.73 | 1.3385 | 256.73 | 1.3382 |
| 22 | 235.78 | 1.6685 | 235.78 | 1.6685 |
| 23 | 227.87 | 1.5054 | 227.87 | 1.5054 |
| 24 | 226.37 | -1.4548 | 226.37 | -1.4552 |
| 25 | 237.96 | -1.3362 | 237.96 | -1.3362 |
| 26 | 292.87 | -1.5852 | 292.87 | -1.5852 |
| 27 | 255.37 | -9.2104 | 255.37 | -9.2109 |
| 28 | 235.92 | -7.7854 | 235.92 | -7.7858 |
| 29 | 314.75 | -8.2405 | 314.75 | -8.2405 |
| 30 | 353.79 | -5.5771 | 353.79 | -5.5771 |
| 31 | 281.05 | 3.3220 | 281.05 | 3.3220 |
| 32 | 240.09 | -2.7677 | 240.09 | -2.7677 |
| 33 | 217.99 | 2.2528 | 217.99 | 2.2528 |
| 34 | 258.46 | -6.6214 | 258.46 | -6.6214 |
| 35 | 285.65 | -6.0522 | 285.65 | -6.0522 |
| 36 | 254.37 | -6.7862 | 254.37 | -6.7862 |
| MD | -2.83 | -2.83 | ||
| MAD | 4.53 | 4.53 | ||
| RMSD | 5.49 | 5.49 | ||