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 | -0.21 | 0.7451 | 2.09 | 3.0486 |
| 2 | -0.08 | 1.9468 | -0.67 | 1.3637 |
| 3 | 3.04 | 5.5930 | 4.33 | 6.8793 |
| 4 | -3.34 | 0.5392 | -2.75 | 1.1280 |
| 5 | -17.14 | -10.1336 | -17.26 | -10.2479 |
| 6 | -8.88 | 1.0808 | -8.81 | 1.1518 |
| 7 | -23.84 | -3.7118 | -25.63 | -5.4995 |
| 8 | -31.77 | -6.4036 | -32.53 | -7.1624 |
| 9 | -26.79 | -0.3691 | -26.78 | -0.3592 |
| 10 | -25.70 | 1.1541 | -26.33 | 0.5226 |
| 11 | -18.30 | 8.0257 | -17.18 | 9.1455 |
| 12 | -27.63 | 1.6020 | -28.14 | 1.0880 |
| 13 | -33.93 | -1.2000 | -35.96 | -3.2313 |
| 14 | -33.77 | 0.1376 | -34.49 | -0.5808 |
| 15 | -43.00 | -4.1349 | -43.06 | -4.1867 |
| 16 | -41.51 | 5.5738 | -42.55 | 4.5289 |
| 17 | -50.37 | -1.9550 | -50.77 | -2.3490 |
| 18 | -53.47 | 7.0012 | -53.32 | 7.1492 |
| 19 | -67.16 | -2.3849 | -67.27 | -2.4942 |
| 20 | -58.28 | 10.4427 | -58.15 | 10.5703 |
| 21 | -62.98 | 17.7617 | -62.83 | 17.9085 |
| 22 | -113.24 | -4.1769 | -114.50 | -5.4414 |
| 23 | -125.61 | 8.6817 | -125.61 | 8.6846 |
| 24 | -159.55 | -7.9820 | -162.63 | -11.0630 |
| 25 | -205.21 | 7.4917 | -205.18 | 7.5237 |
| MD | 1.41 | 1.12 | ||
| MAD | 4.81 | 5.33 | ||
| RMSD | 6.35 | 6.81 | ||