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 | 1.31 | -0.3099 | 1.31 | -0.3054 |
| 2 | 15.73 | -6.1527 | 15.68 | -6.1975 |
| 3 | -0.13 | -7.3286 | -0.09 | -7.2935 |
| 4 | 1.18 | 0.1892 | 1.09 | 0.1016 |
| 5 | 0.42 | -0.5138 | 0.60 | -0.3277 |
| 6 | 3.20 | 0.5758 | 3.05 | 0.4327 |
| 7 | 7.01 | -4.1369 | 7.00 | -4.1535 |
| 8 | 15.37 | -7.5321 | 15.39 | -7.5123 |
| 9 | 7.79 | 0.8518 | 7.66 | 0.7184 |
| 10 | 1.24 | -2.3429 | 1.86 | -1.7222 |
| 11 | -7.28 | -9.1912 | -5.03 | -6.9400 |
| 12 | 48.78 | 1.8348 | 48.60 | 1.6505 |
| 13 | 38.41 | 2.3728 | 38.02 | 1.9832 |
| 14 | 22.88 | -1.3159 | 22.86 | -1.3449 |
| 15 | 7.46 | 0.1998 | 7.51 | 0.2543 |
| 16 | 2.90 | -7.9061 | 2.93 | -7.8780 |
| 17 | 26.58 | -0.3988 | 26.80 | -0.1784 |
| 18 | 8.92 | -2.2376 | 8.79 | -2.3694 |
| 19 | 4.92 | 0.3164 | 4.93 | 0.3314 |
| 20 | 18.59 | -1.6409 | 18.55 | -1.6816 |
| 21 | 1.15 | 0.2120 | 1.10 | 0.1612 |
| 22 | 2.62 | -0.6148 | 2.65 | -0.5768 |
| 23 | 4.91 | -0.3505 | 4.99 | -0.2699 |
| 24 | 10.81 | -1.7064 | 10.82 | -1.6953 |
| 25 | 22.33 | -4.1613 | 22.36 | -4.1287 |
| 26 | 16.64 | -1.5204 | 16.59 | -1.5687 |
| 27 | 67.32 | 3.1477 | 67.51 | 3.3436 |
| 28 | 31.32 | 0.1039 | 31.36 | 0.1429 |
| 29 | 12.54 | 0.6445 | 12.46 | 0.5609 |
| 30 | 9.59 | 0.0916 | 9.49 | -0.0094 |
| 31 | 15.70 | 1.6532 | 15.80 | 1.7537 |
| 32 | 4.81 | -2.2914 | 4.73 | -2.3710 |
| 33 | 10.91 | 5.2891 | 10.27 | 4.6513 |
| 34 | 7.99 | 0.7310 | 8.01 | 0.7503 |
| MD | -1.28 | -1.23 | ||
| MAD | 2.35 | 2.22 | ||
| RMSD | 3.46 | 3.26 | ||