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 | 29.34 | -11.2517 | 37.08 | -3.5113 |
| 2 | 9.48 | -2.1965 | 9.21 | -2.4704 |
| 3 | 31.41 | -3.5258 | 32.90 | -2.0433 |
| 4 | 29.32 | 3.4289 | 29.91 | 4.0193 |
| 5 | 13.18 | -5.6123 | 17.27 | -1.5168 |
| 6 | 33.86 | 15.5571 | 26.25 | 7.9482 |
| 7 | 16.82 | -5.4944 | 19.12 | -3.1926 |
| 8 | 5.15 | -2.7610 | 5.80 | -2.1085 |
| 9 | 36.01 | -2.1182 | 37.07 | -1.0643 |
| 10 | -0.33 | -1.2913 | -0.23 | -1.1910 |
| 11 | 31.24 | -3.8367 | 31.86 | -3.2213 |
| 12 | 4.36 | -0.8376 | 4.99 | -0.2131 |
| 13 | -2.99 | -6.8636 | -1.69 | -5.5644 |
| 14 | 25.30 | 2.7146 | 24.74 | 2.1516 |
| 15 | 9.65 | -1.4179 | 10.64 | -0.4278 |
| 16 | 14.70 | -11.3800 | 17.20 | -8.8775 |
| 17 | 14.15 | -2.8668 | 13.28 | -3.7435 |
| 18 | 5.20 | 0.6779 | 4.41 | -0.1133 |
| 19 | 6.15 | -7.2306 | 8.27 | -5.1149 |
| 20 | -9.54 | -10.0193 | -4.71 | -5.1944 |
| 21 | 20.07 | -7.5387 | 21.48 | -6.1345 |
| 22 | 12.70 | -3.3489 | 14.22 | -1.8344 |
| MD | -3.06 | -1.97 | ||
| MAD | 5.09 | 3.26 | ||
| RMSD | 6.41 | 4.01 | ||