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.
| B1B95 | B1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.36 | -2.9840 | -1.30 | -2.9233 |
| 2 | 18.85 | -3.0286 | 18.69 | -3.1922 |
| 3 | 3.65 | -3.5463 | 3.65 | -3.5472 |
| 4 | 1.11 | 0.1185 | 0.98 | -0.0070 |
| 5 | 0.43 | -0.5049 | 0.86 | -0.0704 |
| 6 | 3.41 | 0.7941 | 3.05 | 0.4291 |
| 7 | 8.78 | -2.3666 | 8.59 | -2.5598 |
| 8 | 19.91 | -2.9916 | 20.06 | -2.8449 |
| 9 | 8.11 | 1.1681 | 7.86 | 0.9209 |
| 10 | 1.52 | -2.0591 | 2.99 | -0.5903 |
| 11 | -3.97 | -5.8791 | 0.87 | -1.0420 |
| 12 | 47.91 | 0.9607 | 47.19 | 0.2434 |
| 13 | 40.33 | 4.2915 | 39.40 | 3.3560 |
| 14 | 23.60 | -0.5950 | 23.50 | -0.7029 |
| 15 | 7.62 | 0.3557 | 7.79 | 0.5335 |
| 16 | 6.84 | -3.9714 | 6.82 | -3.9925 |
| 17 | 26.71 | -0.2680 | 27.35 | 0.3714 |
| 18 | 10.84 | -0.3173 | 10.51 | -0.6507 |
| 19 | 4.38 | -0.2227 | 4.43 | -0.1729 |
| 20 | 18.56 | -1.6705 | 18.45 | -1.7807 |
| 21 | 1.15 | 0.2138 | 1.02 | 0.0817 |
| 22 | 4.22 | 0.9920 | 4.28 | 1.0540 |
| 23 | 4.92 | -0.3366 | 5.09 | -0.1723 |
| 24 | 11.31 | -1.2067 | 11.36 | -1.1585 |
| 25 | 23.29 | -3.1959 | 23.30 | -3.1948 |
| 26 | 16.83 | -1.3269 | 16.59 | -1.5663 |
| 27 | 64.41 | 0.2418 | 65.10 | 0.9311 |
| 28 | 29.43 | -1.7914 | 29.34 | -1.8829 |
| 29 | 13.03 | 1.1326 | 13.03 | 1.1294 |
| 30 | 9.78 | 0.2807 | 9.57 | 0.0667 |
| 31 | 15.48 | 1.4319 | 15.92 | 1.8744 |
| 32 | 7.11 | 0.0055 | 7.03 | -0.0726 |
| 33 | 10.23 | 4.6115 | 8.81 | 3.1934 |
| 34 | 8.13 | 0.8659 | 8.15 | 0.8851 |
| MD | -0.61 | -0.50 | ||
| MAD | 1.64 | 1.39 | ||
| RMSD | 2.22 | 1.84 | ||