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 | 36.48 | 0.6762 | 36.93 | 1.1255 |
| 2 | 49.57 | -3.0257 | 50.23 | -2.3700 |
| 3 | 29.01 | -2.3941 | 30.82 | -0.5798 |
| 4 | 25.52 | -2.8846 | 28.09 | -0.3056 |
| 5 | 35.52 | -2.2835 | 36.74 | -1.0624 |
| 6 | 27.11 | -2.8879 | 29.00 | -1.0012 |
| 7 | 17.86 | -3.5423 | 20.51 | -0.8925 |
| MD | -2.33 | -0.73 | ||
| MAD | 2.53 | 1.05 | ||
| RMSD | 2.67 | 1.21 | ||