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 | 36.45 | 1.1075 | 36.47 | 1.1321 |
| 2 | 29.67 | -1.2548 | 29.21 | -1.7056 |
| 3 | 25.98 | -2.3224 | 26.22 | -2.0762 |
| 4 | 37.42 | -2.1368 | 37.26 | -2.2993 |
| 5 | 24.31 | -3.8654 | 24.54 | -3.6399 |
| 6 | 34.59 | -1.0467 | 33.12 | -2.5189 |
| 7 | 23.31 | 1.1665 | 18.92 | -3.2232 |
| 8 | 19.73 | 1.4669 | 15.00 | -3.2608 |
| 9 | 18.13 | 8.3270 | 11.30 | 1.5006 |
| 10 | 28.51 | 4.9622 | 28.32 | 4.7685 |
| 11 | 29.93 | 3.6314 | 27.67 | 1.3714 |
| 12 | 22.79 | 4.6932 | 20.44 | 2.3404 |
| 13 | 17.90 | 5.6957 | 15.02 | 2.8160 |
| 14 | 16.00 | 4.9019 | 13.33 | 2.2267 |
| 15 | 10.01 | 4.7056 | 7.28 | 1.9826 |
| 16 | 8.70 | 4.6964 | 5.68 | 1.6825 |
| 17 | 15.10 | 3.6033 | 11.75 | 0.2468 |
| 18 | 8.23 | 4.2321 | 4.58 | 0.5818 |
| 19 | 3.18 | 4.5836 | -0.47 | 0.9349 |
| 20 | 19.80 | 4.8164 | 15.11 | 0.1235 |
| 21 | 17.55 | 4.0241 | 12.93 | -0.5996 |
| 22 | 25.12 | 5.3071 | 21.09 | 1.2863 |
| 23 | 31.11 | 5.7519 | 26.75 | 1.3988 |
| 24 | 23.70 | 5.5949 | 19.23 | 1.1253 |
| 25 | 23.84 | 5.6423 | 18.89 | 0.7001 |
| 26 | 34.57 | 6.4935 | 29.82 | 1.7499 |
| MD | 3.26 | 0.33 | ||
| MAD | 4.08 | 1.82 | ||
| RMSD | 4.47 | 2.12 | ||