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 | 0.87 | 0.0379 | 0.70 | -0.1302 |
| 2 | 2.14 | -0.4648 | 2.94 | 0.3414 |
| 3 | 2.97 | -0.3986 | 3.58 | 0.2138 |
| 4 | 4.01 | -0.8627 | 4.68 | -0.1924 |
| 5 | 4.19 | -0.9883 | 4.93 | -0.2468 |
| 6 | 4.41 | -0.0604 | 4.72 | 0.2495 |
| 7 | 4.47 | -0.2137 | 4.83 | 0.1472 |
| 8 | 5.09 | -1.6035 | 6.13 | -0.5606 |
| 9 | 5.44 | -1.3136 | 6.51 | -0.2387 |
| 10 | 5.29 | -0.7927 | 6.13 | 0.0538 |
| 11 | 5.40 | -0.6510 | 6.22 | 0.1712 |
| 12 | 5.93 | -0.2421 | 6.00 | -0.1660 |
| 13 | 5.58 | -1.1680 | 6.53 | -0.2239 |
| 14 | 5.64 | -1.0706 | 6.32 | -0.3858 |
| 15 | 0.32 | 0.0485 | 0.12 | -0.1486 |
| 16 | 7.68 | 1.7590 | 4.66 | -1.2565 |
| 17 | 6.05 | 0.7585 | 3.15 | -2.1393 |
| MD | -0.43 | -0.27 | ||
| MAD | 0.73 | 0.40 | ||
| RMSD | 0.90 | 0.65 | ||