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 | 71.09 | 13.6468 | 71.09 | 13.6490 |
| 2 | 41.96 | 6.6182 | 42.81 | 7.4707 |
| 3 | 47.99 | 10.7357 | 48.75 | 11.4993 |
| 4 | 38.91 | 3.6297 | 40.74 | 5.4609 |
| 5 | 29.34 | 6.7736 | 30.46 | 7.8887 |
| 6 | 8.23 | 9.2402 | 7.86 | 8.8731 |
| 7 | 0.85 | -0.2317 | 1.23 | 0.1548 |
| 8 | 4.93 | -4.5726 | 5.10 | -4.3963 |
| 9 | 11.94 | 1.4371 | 12.73 | 2.2301 |
| 10 | 73.92 | 4.3563 | 75.90 | 6.3370 |
| 11 | 106.71 | 12.3512 | 106.77 | 12.4078 |
| MD | 5.82 | 6.51 | ||
| MAD | 6.69 | 7.31 | ||
| RMSD | 7.89 | 8.33 | ||