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 | -32.78 | -0.9419 | -33.21 | -1.3702 |
| 2 | 0.38 | 0.4396 | 0.66 | 0.7178 |
| 3 | 38.29 | 1.0163 | 38.42 | 1.1500 |
| 4 | -19.47 | -0.5254 | -20.49 | -1.5547 |
| 5 | -46.28 | 1.9947 | -46.92 | 1.3541 |
| 6 | -42.65 | 2.4058 | -45.30 | -0.2410 |
| 7 | -26.07 | -1.6707 | -26.47 | -2.0677 |
| 8 | 39.71 | -0.6866 | 39.31 | -1.0856 |
| 9 | -13.93 | 0.6651 | -15.04 | -0.4415 |
| 10 | 18.06 | -0.7413 | 16.86 | -1.9368 |
| 11 | -27.19 | 3.6058 | -29.73 | 1.0657 |
| 12 | 16.37 | -1.2306 | 15.70 | -1.8961 |
| MD | 0.36 | -0.53 | ||
| MAD | 1.33 | 1.24 | ||
| RMSD | 1.61 | 1.36 | ||