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 | -48.62 | 16.4603 | -48.47 | 16.6131 |
| 2 | -27.24 | -0.6036 | -26.76 | -0.1218 |
| 3 | -93.37 | 10.5384 | -93.37 | 10.5415 |
| 4 | -46.72 | 6.0224 | -47.19 | 5.5453 |
| 5 | -34.72 | -2.0730 | -34.62 | -1.9668 |
| 6 | -23.89 | 2.8399 | -23.95 | 2.7759 |
| 7 | -20.48 | -0.3673 | -20.68 | -0.5714 |
| 8 | -41.13 | -4.8884 | -40.74 | -4.4968 |
| 9 | -6.67 | -10.6389 | -6.70 | -10.6668 |
| 10 | -28.80 | -9.2897 | -28.93 | -9.4161 |
| 11 | -43.54 | -3.5111 | -43.87 | -3.8368 |
| 12 | -25.68 | 0.4449 | -27.64 | -1.5217 |
| 13 | -14.74 | 0.3122 | -14.76 | 0.2912 |
| 14 | -3.36 | -0.3595 | -3.36 | -0.3579 |
| 15 | -14.44 | 1.6584 | -14.45 | 1.6534 |
| 16 | -0.24 | 2.9607 | -0.27 | 2.9338 |
| 17 | -14.20 | -1.3024 | -14.18 | -1.2804 |
| 18 | -10.98 | -1.4782 | -10.97 | -1.4655 |
| 19 | -3.60 | 2.6013 | -3.62 | 2.5759 |
| 20 | -19.40 | -2.9010 | -19.02 | -2.5205 |
| 21 | -32.12 | -0.5173 | -32.12 | -0.5176 |
| 22 | 0.30 | -5.3019 | 0.32 | -5.2753 |
| 23 | -24.73 | -4.6295 | -24.62 | -4.5172 |
| 24 | -0.06 | 2.3412 | -0.06 | 2.3415 |
| 25 | -15.58 | -1.7806 | -15.55 | -1.7464 |
| 26 | -3.30 | -2.7006 | -3.30 | -2.6994 |
| 27 | -10.03 | 4.3738 | -10.05 | 4.3546 |
| 28 | -4.83 | 5.9724 | -5.21 | 5.5947 |
| 29 | -8.42 | -1.4228 | -8.06 | -1.0550 |
| 30 | -3.22 | 0.0758 | -3.21 | 0.0851 |
| MD | 0.09 | 0.04 | ||
| MAD | 3.68 | 3.64 | ||
| RMSD | 5.23 | 5.21 | ||