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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| B3LYP | B3LYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.01 | -1.0484 | 0.16 | 1.1236 |
| 2 | -0.43 | 1.5956 | -0.89 | 1.1426 |
| 3 | -1.08 | 1.4651 | -0.14 | 2.4121 |
| 4 | -6.65 | -2.7687 | -5.96 | -2.0847 |
| 5 | -12.01 | -4.9963 | -12.05 | -5.0433 |
| 6 | -10.63 | -0.6718 | -10.71 | -0.7538 |
| 7 | -20.89 | -0.7559 | -22.86 | -2.7279 |
| 8 | -29.63 | -4.2593 | -30.38 | -5.0053 |
| 9 | -28.95 | -2.5270 | -28.94 | -2.5230 |
| 10 | -28.38 | -1.5343 | -28.44 | -1.5913 |
| 11 | -21.52 | 4.8124 | -20.99 | 5.3414 |
| 12 | -27.42 | 1.8120 | -28.19 | 1.0350 |
| 13 | -27.50 | 5.2304 | -30.16 | 2.5654 |
| 14 | -35.62 | -1.7130 | -36.68 | -2.7690 |
| 15 | -41.16 | -2.2937 | -41.43 | -2.5577 |
| 16 | -42.37 | 4.7125 | -42.62 | 4.4565 |
| 17 | -49.62 | -1.1951 | -50.29 | -1.8671 |
| 18 | -61.13 | -0.6585 | -61.26 | -0.7945 |
| 19 | -65.04 | -0.2613 | -65.71 | -0.9293 |
| 20 | -63.85 | 4.8689 | -63.78 | 4.9399 |
| 21 | -73.74 | 6.9971 | -73.70 | 7.0371 |
| 22 | -105.33 | 3.7283 | -107.37 | 1.6903 |
| 23 | -130.79 | 3.4962 | -130.79 | 3.4982 |
| 24 | -151.10 | 0.4697 | -154.69 | -3.1163 |
| 25 | -213.92 | -1.2151 | -213.12 | -0.4231 |
| MD | 0.53 | 0.12 | ||
| MAD | 2.60 | 2.70 | ||
| RMSD | 3.18 | 3.19 | ||
| max | 7.00 | 7.04 | ||
| min | -5.00 | -5.04 | ||