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. J. Chem. Theory Comput. 2011, 7, 291-309.
| B3LYP | B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.01 | -1.0484 | -0.05 | 0.9096 |
| 2 | -0.43 | 1.5956 | -0.96 | 1.0740 |
| 3 | -1.08 | 1.4651 | 0.02 | 2.5732 |
| 4 | -6.65 | -2.7687 | -6.08 | -2.1979 |
| 5 | -12.01 | -4.9963 | -12.11 | -5.1034 |
| 6 | -10.63 | -0.6718 | -10.55 | -0.5924 |
| 7 | -20.89 | -0.7559 | -22.46 | -2.3293 |
| 8 | -29.63 | -4.2593 | -30.29 | -4.9186 |
| 9 | -28.95 | -2.5270 | -28.94 | -2.5175 |
| 10 | -28.38 | -1.5343 | -28.96 | -2.1094 |
| 11 | -21.52 | 4.8124 | -20.44 | 5.8883 |
| 12 | -27.42 | 1.8120 | -27.87 | 1.3615 |
| 13 | -27.50 | 5.2304 | -29.20 | 3.5259 |
| 14 | -35.62 | -1.7130 | -36.25 | -2.3395 |
| 15 | -41.16 | -2.2937 | -41.21 | -2.3413 |
| 16 | -42.37 | 4.7125 | -43.36 | 3.7230 |
| 17 | -49.62 | -1.1951 | -49.95 | -1.5255 |
| 18 | -61.13 | -0.6585 | -60.99 | -0.5205 |
| 19 | -65.04 | -0.2613 | -65.14 | -0.3617 |
| 20 | -63.85 | 4.8689 | -63.73 | 4.9881 |
| 21 | -73.74 | 6.9970 | -73.60 | 7.1350 |
| 22 | -105.33 | 3.7283 | -106.42 | 2.6357 |
| 23 | -130.79 | 3.4962 | -130.79 | 3.4989 |
| 24 | -151.10 | 0.4697 | -153.71 | -2.1380 |
| 25 | -213.92 | -1.2151 | -213.88 | -1.1840 |
| MD | 0.53 | 0.29 | ||
| MAD | 2.60 | 2.70 | ||
| RMSD | 3.18 | 3.21 | ||