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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| MPW1B95 | MPW1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -45.22 | -1.4227 | -47.15 | -3.3516 |
| 2 | -63.56 | -4.2605 | -64.58 | -5.2823 |
| 3 | -28.89 | 1.1137 | -31.22 | -1.2151 |
| 4 | -35.05 | -1.9509 | -36.50 | -3.4012 |
| 5 | -36.11 | 0.3913 | -38.68 | -2.1841 |
| 6 | -50.49 | -2.2885 | -52.19 | -3.9891 |
| 7 | -8.73 | 5.6673 | -12.13 | 2.2743 |
| 8 | -10.70 | 5.5026 | -14.01 | 2.1888 |
| 9 | -11.51 | 5.6924 | -15.03 | 2.1743 |
| 10 | -13.71 | 5.4942 | -17.13 | 2.0677 |
| 11 | -27.68 | 3.9155 | -31.46 | 0.1353 |
| 12 | -28.42 | 3.6820 | -32.19 | -0.0915 |
| 13 | -30.15 | 3.9506 | -34.07 | 0.0349 |
| 14 | -30.80 | 3.5977 | -34.68 | -0.2815 |
| MD | 2.08 | -0.78 | ||
| MAD | 3.49 | 2.05 | ||
| RMSD | 3.90 | 2.56 | ||