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.
| PWPB95 | PWPB95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.73 | -0.4386 | 3.06 | -0.1132 |
| 2 | 4.76 | -0.2566 | 5.03 | 0.0072 |
| 3 | 17.67 | -1.1311 | 18.52 | -0.2794 |
| 4 | 14.55 | -1.5738 | 15.49 | -0.6271 |
| 5 | 18.34 | -2.3490 | 19.65 | -1.0353 |
| 6 | 14.70 | -2.2957 | 16.21 | -0.7945 |
| 7 | 13.94 | -2.8005 | 15.59 | -1.1520 |
| 8 | 0.23 | -0.3031 | 0.51 | -0.0204 |
| 9 | 0.88 | -0.6173 | 1.68 | 0.1805 |
| 10 | 0.81 | -0.6444 | 1.67 | 0.2196 |
| 11 | 0.66 | -1.9637 | 2.79 | 0.1711 |
| 12 | 2.12 | -2.0783 | 4.31 | 0.1077 |
| 13 | 6.55 | -3.1892 | 9.75 | 0.0122 |
| 14 | 1.70 | -2.8916 | 4.74 | 0.1491 |
| 15 | 7.97 | -3.6946 | 12.41 | 0.7450 |
| 16 | 1.14 | -0.3724 | 1.52 | 0.0061 |
| 17 | 2.90 | -0.3948 | 3.70 | 0.4091 |
| 18 | 1.71 | -0.6063 | 2.56 | 0.2407 |
| 19 | 3.95 | -0.5975 | 4.99 | 0.4437 |
| 20 | 1.42 | -1.2914 | 2.85 | 0.1356 |
| 21 | 3.87 | -1.7537 | 5.73 | 0.1087 |
| 22 | 5.32 | -1.7701 | 6.99 | -0.1033 |
| MD | -1.50 | -0.05 | ||
| MAD | 1.50 | 0.32 | ||
| RMSD | 1.82 | 0.46 | ||