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 | -30.99 | 0.8484 | -31.45 | 0.3914 |
| 2 | -0.39 | -0.3312 | -0.09 | -0.0334 |
| 3 | 38.43 | 1.1616 | 38.57 | 1.3049 |
| 4 | -16.51 | 2.4331 | -17.59 | 1.3492 |
| 5 | -45.51 | 2.7647 | -46.16 | 2.1137 |
| 6 | -40.15 | 4.9130 | -42.88 | 2.1754 |
| 7 | -24.30 | 0.0992 | -24.71 | -0.3139 |
| 8 | 40.16 | -0.2444 | 39.74 | -0.6632 |
| 9 | -13.81 | 0.7861 | -14.89 | -0.2878 |
| 10 | 18.28 | -0.5183 | 17.02 | -1.7844 |
| 11 | -27.77 | 3.0341 | -30.36 | 0.4432 |
| 12 | 16.70 | -0.9002 | 16.02 | -1.5796 |
| MD | 1.17 | 0.26 | ||
| MAD | 1.50 | 1.04 | ||
| RMSD | 2.06 | 1.27 | ||