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 | -43.42 | 0.3775 | -44.68 | -0.8832 |
| 2 | -60.21 | -0.9088 | -60.88 | -1.5821 |
| 3 | -27.94 | 2.0601 | -29.46 | 0.5436 |
| 4 | -32.89 | 0.2081 | -33.84 | -0.7361 |
| 5 | -35.11 | 1.3923 | -36.80 | -0.2986 |
| 6 | -48.06 | 0.1411 | -49.17 | -0.9721 |
| 7 | -9.28 | 5.1188 | -11.52 | 2.8756 |
| 8 | -11.16 | 5.0418 | -13.34 | 2.8593 |
| 9 | -12.02 | 5.1751 | -14.36 | 2.8390 |
| 10 | -14.12 | 5.0771 | -16.39 | 2.8132 |
| 11 | -27.79 | 3.8079 | -30.30 | 1.3028 |
| 12 | -28.40 | 3.6957 | -30.90 | 1.2014 |
| 13 | -30.21 | 3.8910 | -32.81 | 1.2870 |
| 14 | -30.72 | 3.6797 | -33.29 | 1.1072 |
| MD | 2.77 | 0.88 | ||
| MAD | 2.90 | 1.52 | ||
| RMSD | 3.47 | 1.76 | ||