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.
| B2PLYP | B2PLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 67.68 | 10.2367 | 67.68 | 10.2387 |
| 2 | 39.37 | 4.0265 | 40.17 | 4.8323 |
| 3 | 45.48 | 8.2323 | 46.19 | 8.9387 |
| 4 | 35.79 | 0.5094 | 37.52 | 2.2400 |
| 5 | 22.19 | -0.3793 | 23.24 | 0.6731 |
| 6 | 4.31 | 5.3177 | 3.98 | 4.9855 |
| 7 | 1.04 | -0.0413 | 1.42 | 0.3421 |
| 8 | 2.46 | -7.0405 | 2.61 | -6.8880 |
| 9 | 12.25 | 1.7514 | 12.98 | 2.4824 |
| 10 | 67.51 | -2.0461 | 69.33 | -0.2298 |
| 11 | 106.00 | 11.6368 | 106.05 | 11.6939 |
| MD | 2.93 | 3.57 | ||
| MAD | 4.66 | 4.87 | ||
| RMSD | 6.10 | 6.24 | ||