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.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -4.95 | -5.0874 | -0.05 | -0.1921 |
| 2 | -2.41 | -3.3127 | -0.18 | -1.0838 |
| 3 | -5.16 | -6.3096 | 2.22 | 1.0657 |
| 4 | -3.30 | -4.0864 | 0.64 | -0.1497 |
| 5 | -4.49 | -5.8039 | 1.86 | 0.5470 |
| 6 | -1.28 | -3.1477 | 0.76 | -1.1072 |
| 7 | 0.75 | -1.6218 | 1.93 | -0.4381 |
| 8 | -4.05 | -6.1175 | 2.76 | 0.6896 |
| 9 | -2.16 | -4.6696 | 2.15 | -0.3582 |
| 10 | -2.07 | -4.1139 | 1.79 | -0.2536 |
| MD | -4.43 | -0.13 | ||
| MAD | 4.43 | 0.59 | ||
| RMSD | 4.64 | 0.69 | ||