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.
| B2PLYP | B2PLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.88 | 0.0542 | 0.80 | -0.0338 |
| 2 | 2.05 | -0.5541 | 2.57 | -0.0271 |
| 3 | 2.88 | -0.4887 | 3.31 | -0.0567 |
| 4 | 4.27 | -0.6028 | 4.91 | 0.0432 |
| 5 | 4.49 | -0.6892 | 5.20 | 0.0248 |
| 6 | 4.20 | -0.2692 | 4.48 | 0.0068 |
| 7 | 4.34 | -0.3363 | 4.65 | -0.0343 |
| 8 | 5.67 | -1.0178 | 6.49 | -0.1988 |
| 9 | 5.76 | -0.9897 | 6.56 | -0.1897 |
| 10 | 5.43 | -0.6470 | 5.97 | -0.1100 |
| 11 | 5.46 | -0.5872 | 6.00 | -0.0492 |
| 12 | 5.74 | -0.4291 | 5.97 | -0.1981 |
| 13 | 6.01 | -0.7409 | 6.74 | -0.0109 |
| 14 | 6.02 | -0.6945 | 6.56 | -0.1525 |
| 15 | 0.28 | 0.0111 | 0.17 | -0.0959 |
| 16 | 7.21 | 1.2945 | 5.42 | -0.5045 |
| 17 | 5.83 | 0.5433 | 4.09 | -1.1987 |
| MD | -0.36 | -0.16 | ||
| MAD | 0.59 | 0.17 | ||
| RMSD | 0.67 | 0.33 | ||
| max | 1.29 | 0.04 | ||
| min | -1.02 | -1.20 | ||