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 | 0.83 | -0.7886 | 0.89 | -0.7266 |
| 2 | 24.45 | 2.5710 | 24.14 | 2.2580 |
| 3 | 8.02 | 0.8175 | 7.82 | 0.6185 |
| 4 | 1.18 | 0.1903 | 0.94 | -0.0547 |
| 5 | 0.78 | -0.1546 | 1.22 | 0.2914 |
| 6 | 2.87 | 0.2500 | 2.62 | 0.0020 |
| 7 | 13.51 | 2.3585 | 13.21 | 2.0615 |
| 8 | 20.93 | -1.9743 | 20.83 | -2.0743 |
| 9 | 7.59 | 0.6514 | 7.42 | 0.4764 |
| 10 | 2.41 | -1.1679 | 3.89 | 0.3071 |
| 11 | -3.09 | -5.0039 | 2.48 | 0.5681 |
| 12 | 53.34 | 6.3931 | 52.58 | 5.6331 |
| 13 | 39.52 | 3.4831 | 38.89 | 2.8491 |
| 14 | 24.87 | 0.6666 | 24.84 | 0.6376 |
| 15 | 7.78 | 0.5219 | 7.74 | 0.4799 |
| 16 | 11.27 | 0.4591 | 11.25 | 0.4381 |
| 17 | 27.34 | 0.3582 | 27.69 | 0.7062 |
| 18 | 11.60 | 0.4378 | 11.31 | 0.1528 |
| 19 | 4.26 | -0.3447 | 4.26 | -0.3437 |
| 20 | 18.43 | -1.8033 | 18.36 | -1.8713 |
| 21 | 1.20 | 0.2571 | 1.10 | 0.1571 |
| 22 | 3.69 | 0.4634 | 3.84 | 0.6134 |
| 23 | 5.13 | -0.1266 | 5.30 | 0.0434 |
| 24 | 11.42 | -1.0976 | 11.40 | -1.1196 |
| 25 | 27.45 | 0.9649 | 27.43 | 0.9409 |
| 26 | 16.46 | -1.7048 | 16.33 | -1.8268 |
| 27 | 64.06 | -0.1092 | 64.66 | 0.4928 |
| 28 | 33.15 | 1.9318 | 33.03 | 1.8098 |
| 29 | 10.73 | -1.1705 | 10.62 | -1.2755 |
| 30 | 9.69 | 0.1907 | 9.34 | -0.1553 |
| 31 | 13.10 | -0.9460 | 13.67 | -0.3760 |
| 32 | 4.71 | -2.3920 | 4.99 | -2.1140 |
| 33 | 9.35 | 3.7328 | 8.41 | 2.7868 |
| 34 | 6.87 | -0.3850 | 7.12 | -0.1410 |
| MD | 0.22 | 0.36 | ||
| MAD | 1.35 | 1.07 | ||
| RMSD | 1.98 | 1.57 | ||
| max | 6.39 | 5.63 | ||
| min | -5.00 | -2.11 | ||