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 | 0.47 | -0.8274 | 1.18 | -0.1233 |
| 2 | 0.74 | -1.2262 | 1.83 | -0.1363 |
| 3 | 1.08 | -1.7127 | 2.67 | -0.1219 |
| 4 | 1.44 | -2.2376 | 3.55 | -0.1250 |
| 5 | 1.77 | -2.8433 | 4.40 | -0.2117 |
| 6 | 2.16 | -3.4407 | 5.41 | -0.1927 |
| MD | -2.05 | -0.15 | ||
| MAD | 2.05 | 0.15 | ||
| RMSD | 2.24 | 0.16 | ||