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 | 41.31 | 2.9087 | 41.54 | 3.1426 |
| 2 | 25.88 | 0.8840 | 26.64 | 1.6436 |
| 3 | 18.35 | -0.8521 | 19.52 | 0.3236 |
| 4 | 92.53 | 9.3308 | 94.17 | 10.9740 |
| 5 | 58.05 | 3.4456 | 63.16 | 8.5554 |
| 6 | 50.86 | 3.7570 | 59.01 | 11.9119 |
| MD | 3.25 | 6.09 | ||
| MAD | 3.53 | 6.09 | ||
| RMSD | 4.53 | 7.62 | ||