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.
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7, 291-309.
| B3LYP | B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 16.62 | -23.9707 | 25.59 | -14.9967 |
| 2 | 7.27 | -4.4121 | 6.88 | -4.8037 |
| 3 | 21.41 | -13.5331 | 22.96 | -11.9802 |
| 4 | 22.94 | -2.9524 | 22.96 | -2.9343 |
| 5 | 6.10 | -12.6945 | 10.72 | -8.0731 |
| 6 | 51.69 | 33.3864 | 42.51 | 24.2122 |
| 7 | 17.86 | -4.4514 | 20.31 | -2.0028 |
| 8 | 2.68 | -5.2322 | 3.37 | -4.5449 |
| 9 | 36.42 | -1.7061 | 37.33 | -0.8014 |
| 10 | 0.54 | -0.4216 | 0.60 | -0.3645 |
| 11 | 30.27 | -4.8064 | 30.76 | -4.3235 |
| 12 | 3.81 | -1.3891 | 4.63 | -0.5700 |
| 13 | -2.37 | -6.2396 | -0.97 | -4.8411 |
| 14 | 24.07 | 1.4752 | 23.29 | 0.6984 |
| 15 | -1.98 | -13.0478 | -0.91 | -11.9825 |
| 16 | 12.50 | -13.5769 | 15.30 | -10.7753 |
| 17 | 20.97 | 3.9514 | 20.27 | 3.2464 |
| 18 | 4.67 | 0.1497 | 3.57 | -0.9504 |
| 19 | -4.35 | -17.7280 | -2.14 | -15.5186 |
| 20 | -17.00 | -17.4779 | -11.14 | -11.6238 |
| 21 | 12.64 | -14.9714 | 14.30 | -13.3131 |
| 22 | 13.29 | -2.7569 | 15.05 | -0.9995 |
| MD | -5.56 | -4.42 | ||
| MAD | 9.11 | 6.98 | ||
| RMSD | 12.43 | 9.40 | ||