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 | -17.82 | -2.6240 | -17.37 | -2.1739 |
| 2 | -5.34 | -7.2418 | -4.77 | -6.6719 |
| 3 | 4.10 | -2.7038 | 4.49 | -2.3142 |
| 4 | -4.52 | -11.5241 | -3.45 | -10.4512 |
| 5 | -2.21 | -2.3122 | -1.49 | -1.5904 |
| 6 | -0.79 | -2.1878 | -0.11 | -1.5132 |
| 7 | -6.17 | -2.9674 | -5.62 | -2.4242 |
| 8 | -3.38 | -2.0803 | -2.91 | -1.6103 |
| 9 | -3.82 | -2.0241 | -3.37 | -1.5725 |
| 10 | -20.27 | -2.7714 | -19.94 | -2.4436 |
| 11 | -12.35 | -2.3502 | -12.00 | -1.9980 |
| 12 | -11.85 | -3.2519 | -11.64 | -3.0414 |
| 13 | -8.53 | -2.2264 | -8.11 | -1.8087 |
| 14 | -8.86 | -2.5625 | -8.44 | -2.1376 |
| 15 | -8.98 | -2.3819 | -8.52 | -1.9178 |
| 16 | -8.67 | -2.2683 | -8.22 | -1.8175 |
| 17 | -5.03 | -2.0315 | -4.49 | -1.4919 |
| 18 | -5.78 | -1.8779 | -5.63 | -1.7323 |
| 19 | -15.09 | -3.0917 | -14.80 | -2.7951 |
| 20 | 3.31 | -1.3931 | 3.67 | -1.0345 |
| 21 | -16.09 | -3.4940 | -15.63 | -3.0324 |
| 22 | -14.50 | -3.3993 | -14.19 | -3.0871 |
| 23 | -13.25 | -4.6492 | -12.83 | -4.2286 |
| 24 | -16.52 | -3.7246 | -15.82 | -3.0183 |
| 25 | -6.19 | -2.8918 | -5.66 | -2.3638 |
| 26 | -6.20 | -2.2991 | -5.75 | -1.8487 |
| 27 | -5.18 | -2.4824 | -4.84 | -2.1409 |
| 28 | -8.70 | -2.7975 | -8.24 | -2.3395 |
| 29 | -9.64 | -3.4368 | -9.01 | -2.8105 |
| 30 | -6.27 | -2.0707 | -6.08 | -1.8845 |
| 31 | -0.40 | -1.0977 | -0.21 | -0.9143 |
| 32 | -14.02 | -3.2180 | -13.72 | -2.9221 |
| 33 | -12.02 | -3.6197 | -11.65 | -3.2480 |
| 34 | 1.02 | -1.6836 | 1.30 | -1.3987 |
| 35 | -12.29 | -2.8857 | -12.07 | -2.6682 |
| 36 | -2.88 | -2.8792 | -2.25 | -2.2541 |
| 37 | -6.20 | -3.3031 | -5.65 | -2.7490 |
| 38 | -29.61 | -7.1128 | -29.10 | -6.6038 |
| 39 | -30.54 | -6.4437 | -29.83 | -5.7256 |
| 40 | -32.27 | -6.8708 | -31.52 | -6.1190 |
| 41 | -17.25 | -4.1525 | -17.04 | -3.9449 |
| 42 | -11.64 | -5.2412 | -10.26 | -3.8569 |
| 43 | -4.29 | -1.9930 | -3.51 | -1.2101 |
| MD | -3.34 | -2.86 | ||
| MAD | 3.34 | 2.86 | ||
| RMSD | 3.85 | 3.38 | ||