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.
| M05 | M05-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 3.04 | -0.1337 | 3.42 | 0.2543 |
| 2 | 5.31 | 0.2906 | 5.61 | 0.5917 |
| 3 | 17.89 | -0.9056 | 18.77 | -0.0280 |
| 4 | 14.95 | -1.1722 | 15.99 | -0.1318 |
| 5 | 18.55 | -2.1402 | 20.08 | -0.6116 |
| 6 | 14.72 | -2.2782 | 16.53 | -0.4741 |
| 7 | 14.00 | -2.7412 | 15.95 | -0.7919 |
| 8 | 0.36 | -0.1723 | 0.77 | 0.2385 |
| 9 | 1.05 | -0.4481 | 1.88 | 0.3828 |
| 10 | 0.53 | -0.9218 | 1.60 | 0.1547 |
| 11 | -0.66 | -3.2842 | 2.13 | -0.4916 |
| 12 | 0.58 | -3.6211 | 3.30 | -0.9041 |
| 13 | 4.96 | -4.7791 | 8.97 | -0.7683 |
| 14 | -0.84 | -5.4320 | 3.05 | -1.5431 |
| 15 | 4.05 | -7.6052 | 9.52 | -2.1395 |
| 16 | 1.33 | -0.1795 | 1.80 | 0.2917 |
| 17 | 2.75 | -0.5354 | 3.76 | 0.4661 |
| 18 | 1.55 | -0.7669 | 2.64 | 0.3208 |
| 19 | 3.24 | -1.3134 | 4.40 | -0.1451 |
| 20 | 0.85 | -1.8588 | 2.66 | -0.0514 |
| 21 | 2.72 | -2.8996 | 5.08 | -0.5382 |
| 22 | 4.96 | -2.1315 | 6.95 | -0.1353 |
| MD | -2.05 | -0.28 | ||
| MAD | 2.07 | 0.52 | ||
| RMSD | 2.81 | 0.71 | ||