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 | 1.23 | -0.2903 | 1.49 | -0.0338 |
| 2 | 1.61 | 0.0033 | 1.55 | -0.0606 |
| 3 | 1.87 | -0.0750 | 1.99 | 0.0374 |
| 4 | 1.49 | -0.3030 | 1.66 | -0.1343 |
| 5 | 2.02 | -0.0827 | 2.13 | 0.0346 |
| 6 | 1.95 | 0.0130 | 1.86 | -0.0683 |
| 7 | 1.97 | -0.2040 | 2.15 | -0.0320 |
| 8 | 2.15 | -0.2046 | 2.28 | -0.0768 |
| 9 | 2.33 | -0.2319 | 2.36 | -0.1988 |
| 10 | 2.62 | -0.0515 | 2.59 | -0.0889 |
| MD | -0.14 | -0.06 | ||
| MAD | 0.15 | 0.08 | ||
| RMSD | 0.18 | 0.09 | ||