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 | 0.73 | 0.1316 | 0.64 | 0.0462 |
| 2 | 0.75 | 0.1320 | 0.65 | 0.0346 |
| 3 | 1.32 | 0.3559 | 1.02 | 0.0601 |
| 4 | 3.19 | 0.3721 | 2.93 | 0.1152 |
| 5 | 0.72 | 0.1285 | 0.62 | 0.0201 |
| 6 | 0.74 | 0.1361 | 0.63 | 0.0251 |
| 7 | 1.31 | 0.3791 | 0.98 | 0.0433 |
| 8 | 1.47 | 0.2879 | 1.23 | 0.0569 |
| 9 | 1.55 | 0.2478 | 1.36 | 0.0607 |
| 10 | 1.87 | 0.6247 | 1.33 | 0.0796 |
| 11 | 3.03 | 0.4022 | 2.73 | 0.0994 |
| 12 | 3.13 | 0.3888 | 2.84 | 0.0993 |
| 13 | 3.81 | 0.5299 | 3.44 | 0.1565 |
| 14 | 3.74 | 0.6560 | 3.20 | 0.1144 |
| 15 | 5.64 | 0.7180 | 5.12 | 0.1905 |
| MD | 0.37 | 0.08 | ||
| MAD | 0.37 | 0.08 | ||
| RMSD | 0.41 | 0.09 | ||