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 | 3.16 | -6.6543 | 8.38 | -1.4288 |
| 2 | 4.50 | -5.1619 | 8.48 | -1.1844 |
| 3 | 4.02 | -7.3549 | 9.57 | -1.8015 |
| 4 | 3.56 | -5.4826 | 7.84 | -1.2040 |
| 5 | 4.84 | -3.8697 | 7.80 | -0.9082 |
| 6 | 6.01 | -4.8999 | 9.76 | -1.1496 |
| 7 | 5.31 | -7.7395 | 11.40 | -1.6518 |
| 8 | 5.67 | -6.2152 | 10.47 | -1.4164 |
| 9 | 5.02 | -8.5065 | 11.51 | -2.0243 |
| 10 | 3.29 | -8.1403 | 9.75 | -1.6782 |
| 11 | 2.78 | -10.1881 | 10.52 | -2.4467 |
| 12 | 3.26 | -9.5127 | 10.77 | -2.0012 |
| 13 | 4.67 | -6.5570 | 9.80 | -1.4318 |
| 14 | 3.38 | -6.7783 | 8.79 | -1.3659 |
| 15 | 0.64 | -14.4136 | 11.43 | -3.6181 |
| 16 | 0.69 | -1.6877 | 1.15 | -1.2276 |
| 17 | 6.90 | -3.7725 | 9.13 | -1.5431 |
| 18 | 2.95 | -3.4026 | 4.76 | -1.5948 |
| 19 | 9.08 | -5.8048 | 12.84 | -2.0404 |
| 20 | 3.73 | -6.9210 | 8.08 | -2.5657 |
| 21 | 4.95 | -5.1556 | 8.13 | -1.9779 |
| 22 | 2.78 | -6.3501 | 6.92 | -2.2060 |
| 23 | 4.92 | -5.5606 | 8.51 | -1.9657 |
| 24 | 4.62 | -5.1957 | 7.82 | -2.0041 |
| 25 | 8.27 | -11.0344 | 15.40 | -3.8969 |
| 26 | -1.23 | -10.9018 | 6.52 | -3.1532 |
| 27 | 5.82 | -9.3734 | 12.10 | -3.0925 |
| 28 | 15.83 | -10.2212 | 22.34 | -3.7116 |
| 29 | 12.49 | -10.9562 | 19.80 | -3.6500 |
| 30 | 14.44 | -13.5226 | 23.79 | -4.1676 |
| 31 | 13.86 | -11.5476 | 22.15 | -3.2564 |
| 32 | 16.33 | -11.2261 | 21.39 | -6.1695 |
| 33 | 22.12 | -17.4446 | 31.92 | -7.6414 |
| 34 | 14.28 | -18.1371 | 24.57 | -7.8488 |
| 35 | 28.03 | -23.4101 | 42.72 | -8.7197 |
| 36 | 28.09 | -18.9685 | 36.54 | -10.5194 |
| MD | -8.95 | -3.01 | ||
| MAD | 8.95 | 3.01 | ||
| RMSD | 10.13 | 3.79 | ||