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 | -1.25 | -1.3896 | 0.20 | 0.0585 |
| 2 | 0.18 | -0.7219 | 0.85 | -0.0524 |
| 3 | -1.11 | -2.2589 | 1.14 | -0.0144 |
| 4 | -0.20 | -0.9864 | 0.90 | 0.1066 |
| 5 | -0.62 | -1.9250 | 1.31 | -0.0014 |
| 6 | 1.10 | -0.7744 | 1.68 | -0.1936 |
| 7 | 1.85 | -0.5218 | 2.26 | -0.1100 |
| 8 | 0.02 | -2.0503 | 2.08 | 0.0150 |
| 9 | 0.76 | -1.7475 | 2.01 | -0.5036 |
| 10 | 0.80 | -1.2397 | 1.97 | -0.0684 |
| MD | -1.36 | -0.08 | ||
| MAD | 1.36 | 0.11 | ||
| RMSD | 1.48 | 0.18 | ||