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 | 1.21 | -0.4124 | 1.19 | -0.4315 |
| 2 | 19.44 | -2.4384 | 19.45 | -2.4297 |
| 3 | 3.22 | -3.9820 | 3.26 | -3.9386 |
| 4 | 1.03 | 0.0434 | 0.97 | -0.0172 |
| 5 | 1.02 | 0.0873 | 1.08 | 0.1522 |
| 6 | 3.29 | 0.6699 | 3.25 | 0.6306 |
| 7 | 10.41 | -0.7371 | 10.46 | -0.6850 |
| 8 | 17.65 | -5.2467 | 17.64 | -5.2620 |
| 9 | 8.04 | 1.0988 | 7.96 | 1.0205 |
| 10 | 4.04 | 0.4578 | 4.24 | 0.6646 |
| 11 | 2.04 | 0.1263 | 2.97 | 1.0644 |
| 12 | 50.06 | 3.1103 | 50.09 | 3.1415 |
| 13 | 38.04 | 1.9985 | 37.93 | 1.8912 |
| 14 | 22.88 | -1.3201 | 22.89 | -1.3126 |
| 15 | 6.89 | -0.3738 | 6.89 | -0.3697 |
| 16 | 6.62 | -4.1853 | 6.67 | -4.1435 |
| 17 | 26.48 | -0.4994 | 26.52 | -0.4646 |
| 18 | 11.29 | 0.1346 | 11.26 | 0.1045 |
| 19 | 4.42 | -0.1829 | 4.41 | -0.1877 |
| 20 | 19.41 | -0.8223 | 19.40 | -0.8287 |
| 21 | 1.23 | 0.2881 | 1.21 | 0.2738 |
| 22 | 3.33 | 0.0966 | 3.36 | 0.1260 |
| 23 | 4.57 | -0.6892 | 4.61 | -0.6489 |
| 24 | 10.24 | -2.2831 | 10.24 | -2.2802 |
| 25 | 24.41 | -2.0794 | 24.46 | -2.0304 |
| 26 | 16.21 | -1.9537 | 16.25 | -1.9099 |
| 27 | 66.24 | 2.0748 | 66.22 | 2.0512 |
| 28 | 31.70 | 0.4784 | 31.79 | 0.5746 |
| 29 | 11.43 | -0.4667 | 11.34 | -0.5568 |
| 30 | 8.90 | -0.5969 | 8.87 | -0.6329 |
| 31 | 14.24 | 0.1936 | 14.22 | 0.1654 |
| 32 | 5.60 | -1.5013 | 5.53 | -1.5747 |
| 33 | 8.01 | 2.3867 | 7.77 | 2.1488 |
| 34 | 8.23 | 0.9747 | 8.25 | 0.9905 |
| MD | -0.46 | -0.43 | ||
| MAD | 1.29 | 1.31 | ||
| RMSD | 1.83 | 1.82 | ||