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 | 0.37 | 1.3667 | 0.76 | 1.7576 |
| 2 | -15.48 | -2.1759 | -10.66 | 2.6428 |
| 3 | -6.16 | 8.1407 | -6.16 | 8.1426 |
| 4 | -0.27 | 18.9323 | -16.28 | 2.9223 |
| 5 | -21.33 | -1.8268 | -22.32 | -2.8170 |
| 6 | -7.85 | 19.0526 | -9.10 | 17.7991 |
| 7 | -34.38 | 3.7242 | -36.78 | 1.3246 |
| 8 | -107.88 | -19.4778 | -107.96 | -19.5565 |
| 9 | -88.26 | 12.7374 | -96.06 | 4.9406 |
| MD | 4.50 | 1.91 | ||
| MAD | 9.71 | 6.88 | ||
| RMSD | 12.26 | 9.54 | ||