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 | -0.16 | 0.8357 | 0.02 | 1.0247 |
| 2 | -23.80 | -10.4957 | -21.12 | -7.8183 |
| 3 | -12.39 | 1.9124 | -12.40 | 1.9020 |
| 4 | -5.63 | 13.5737 | -13.35 | 5.8532 |
| 5 | -9.81 | 9.6902 | -10.03 | 9.4716 |
| 6 | -24.47 | 2.4296 | -24.98 | 1.9201 |
| 7 | -31.37 | 6.7318 | -32.45 | 5.6463 |
| 8 | -97.99 | -9.5905 | -98.03 | -9.6340 |
| 9 | -86.90 | 14.1003 | -90.63 | 10.3719 |
| MD | 3.24 | 2.08 | ||
| MAD | 7.71 | 5.96 | ||
| RMSD | 9.03 | 6.88 | ||