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 | -34.33 | -2.4886 | -35.00 | -3.1611 |
| 2 | 1.34 | 1.4037 | 1.78 | 1.8420 |
| 3 | 39.93 | 2.6582 | 40.14 | 2.8691 |
| 4 | -20.82 | -1.8803 | -22.42 | -3.4779 |
| 5 | -46.37 | 1.8985 | -47.34 | 0.9332 |
| 6 | -43.51 | 1.5503 | -47.56 | -2.4994 |
| 7 | -28.15 | -3.7489 | -28.76 | -4.3582 |
| 8 | 39.55 | -0.8516 | 38.93 | -1.4702 |
| 9 | -14.23 | 0.3719 | -15.84 | -1.2360 |
| 10 | 18.02 | -0.7821 | 16.15 | -2.6535 |
| 11 | -26.25 | 4.5522 | -30.09 | 0.7095 |
| 12 | 15.57 | -2.0293 | 14.56 | -3.0441 |
| MD | 0.05 | -1.30 | ||
| MAD | 2.02 | 2.35 | ||
| RMSD | 2.33 | 2.59 | ||