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.
| BP86 | BP86-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -32.46 | -0.6197 | -33.80 | -1.9568 |
| 2 | -0.42 | -0.3612 | 0.43 | 0.4901 |
| 3 | 37.10 | -0.1652 | 37.53 | 0.2637 |
| 4 | -15.27 | 3.6717 | -18.49 | 0.4475 |
| 5 | -43.65 | 4.6203 | -45.69 | 2.5759 |
| 6 | -35.49 | 9.5747 | -43.84 | 1.2204 |
| 7 | -27.73 | -3.3300 | -29.00 | -4.6019 |
| 8 | 39.02 | -1.3838 | 37.94 | -2.4574 |
| 9 | -12.99 | 1.6086 | -16.57 | -1.9717 |
| 10 | 22.11 | 3.3058 | 18.97 | 0.1741 |
| 11 | -22.37 | 8.4308 | -30.27 | 0.5346 |
| 12 | 17.85 | 0.2478 | 16.63 | -0.9677 |
| MD | 2.13 | -0.52 | ||
| MAD | 3.11 | 1.47 | ||
| RMSD | 4.33 | 1.93 | ||