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 | 0.94 | 0.1070 | 0.82 | -0.0083 |
| 2 | 2.22 | -0.3843 | 2.78 | 0.1825 |
| 3 | 3.08 | -0.2903 | 3.51 | 0.1427 |
| 4 | 4.42 | -0.4534 | 5.13 | 0.2624 |
| 5 | 4.72 | -0.4566 | 5.49 | 0.3066 |
| 6 | 4.21 | -0.2590 | 4.60 | 0.1343 |
| 7 | 4.32 | -0.3603 | 4.78 | 0.1008 |
| 8 | 5.71 | -0.9831 | 6.65 | -0.0352 |
| 9 | 5.96 | -0.7889 | 7.00 | 0.2487 |
| 10 | 5.44 | -0.6352 | 6.25 | 0.1726 |
| 11 | 5.48 | -0.5714 | 6.25 | 0.2049 |
| 12 | 6.60 | 0.4347 | 6.79 | 0.6247 |
| 13 | 5.98 | -0.7705 | 6.97 | 0.2176 |
| 14 | 5.75 | -0.9627 | 6.44 | -0.2655 |
| 15 | 0.35 | 0.0778 | 0.16 | -0.1126 |
| 16 | 6.20 | 0.2827 | 3.78 | -2.1433 |
| 17 | 6.25 | 0.9608 | 4.14 | -1.1457 |
| MD | -0.30 | -0.07 | ||
| MAD | 0.52 | 0.37 | ||
| RMSD | 0.59 | 0.63 | ||