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 | -31.97 | -0.1302 | -33.28 | -1.4392 |
| 2 | 0.33 | 0.3885 | 1.16 | 1.2212 |
| 3 | 39.73 | 2.4561 | 40.14 | 2.8747 |
| 4 | -16.59 | 2.3488 | -19.75 | -0.8077 |
| 5 | -43.10 | 5.1726 | -45.13 | 3.1377 |
| 6 | -37.24 | 7.8233 | -45.43 | -0.3709 |
| 7 | -26.78 | -2.3801 | -28.04 | -3.6360 |
| 8 | 39.79 | -0.6100 | 38.73 | -1.6742 |
| 9 | -13.05 | 1.5500 | -16.60 | -1.9961 |
| 10 | 21.80 | 3.0042 | 18.72 | -0.0808 |
| 11 | -23.80 | 7.0003 | -31.57 | -0.7683 |
| 12 | 17.40 | -0.1981 | 16.09 | -1.5116 |
| MD | 2.20 | -0.42 | ||
| MAD | 2.76 | 1.63 | ||
| RMSD | 3.72 | 1.94 | ||