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 | 64.48 | 7.0377 | 64.48 | 7.0392 |
| 2 | 37.97 | 2.6343 | 38.55 | 3.2135 |
| 3 | 43.16 | 5.9062 | 43.68 | 6.4252 |
| 4 | 35.62 | 0.3386 | 36.86 | 1.5771 |
| 5 | 21.73 | -0.8383 | 22.49 | -0.0823 |
| 6 | -0.41 | 0.5960 | -0.66 | 0.3464 |
| 7 | 1.00 | -0.0775 | 1.26 | 0.1800 |
| 8 | 2.60 | -6.8976 | 2.72 | -6.7777 |
| 9 | 11.83 | 1.3305 | 12.37 | 1.8669 |
| 10 | 69.53 | -0.0301 | 70.88 | 1.3163 |
| 11 | 102.35 | 7.9886 | 102.39 | 8.0269 |
| MD | 1.64 | 2.10 | ||
| MAD | 3.06 | 3.35 | ||
| RMSD | 4.32 | 4.47 | ||