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. J. Chem. Theory Comput. 2011, 7, 291-309.
| B2GPPLYP | B2GPPLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.71 | 0.2851 | -0.57 | 0.4259 |
| 2 | -16.65 | -3.3544 | -14.54 | -1.2352 |
| 3 | -15.05 | -0.7488 | -15.06 | -0.7573 |
| 4 | -10.54 | 8.6649 | -15.96 | 3.2386 |
| 5 | -16.12 | 3.3827 | -16.27 | 3.2286 |
| 6 | -23.16 | 3.7389 | -23.54 | 3.3563 |
| 7 | -34.22 | 3.8783 | -35.00 | 3.0978 |
| 8 | -97.38 | -8.9787 | -97.41 | -9.0110 |
| 9 | -91.17 | 9.8254 | -93.87 | 7.1266 |
| MD | 1.85 | 1.05 | ||
| MAD | 4.76 | 3.50 | ||
| RMSD | 5.82 | 4.42 | ||