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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| PBE0 | PBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.45 | -5.3576 | 7.41 | -2.4030 |
| 2 | 5.50 | -4.1621 | 7.77 | -1.8933 |
| 3 | 5.46 | -5.9061 | 8.58 | -2.7917 |
| 4 | 4.62 | -4.4198 | 7.06 | -1.9828 |
| 5 | 5.59 | -3.1172 | 7.30 | -1.4128 |
| 6 | 6.96 | -3.9550 | 9.12 | -1.7860 |
| 7 | 6.81 | -6.2374 | 10.28 | -2.7710 |
| 8 | 6.87 | -5.0234 | 9.63 | -2.2640 |
| 9 | 6.66 | -6.8705 | 10.34 | -3.1901 |
| 10 | 4.83 | -6.5966 | 8.52 | -2.9076 |
| 11 | 4.72 | -8.2523 | 9.08 | -3.8878 |
| 12 | 5.14 | -7.6281 | 9.39 | -3.3808 |
| 13 | 5.91 | -5.3230 | 8.86 | -2.3731 |
| 14 | 4.56 | -5.6030 | 7.74 | -2.4161 |
| 15 | 3.37 | -11.6819 | 9.48 | -5.5719 |
| 16 | -0.02 | -2.4031 | 0.27 | -2.1065 |
| 17 | 6.97 | -3.7001 | 8.31 | -2.3640 |
| 18 | 2.58 | -3.7661 | 3.65 | -2.7023 |
| 19 | 9.52 | -5.3566 | 11.74 | -3.1396 |
| 20 | 4.07 | -6.5776 | 6.57 | -4.0773 |
| 21 | 4.94 | -5.1744 | 6.80 | -3.3129 |
| 22 | 3.02 | -6.1076 | 5.40 | -3.7263 |
| 23 | 5.01 | -5.4709 | 7.10 | -3.3751 |
| 24 | 4.60 | -5.2190 | 6.48 | -3.3378 |
| 25 | 8.61 | -10.6928 | 12.85 | -6.4459 |
| 26 | -1.30 | -10.9698 | 3.50 | -6.1704 |
| 27 | 5.65 | -9.5386 | 9.50 | -5.6867 |
| 28 | 16.37 | -9.6803 | 20.29 | -5.7580 |
| 29 | 13.11 | -10.3406 | 17.50 | -5.9484 |
| 30 | 15.49 | -12.4734 | 21.14 | -6.8157 |
| 31 | 15.32 | -10.0912 | 20.25 | -5.1649 |
| 32 | 16.31 | -11.2508 | 19.56 | -7.9969 |
| 33 | 23.20 | -16.3603 | 29.19 | -10.3659 |
| 34 | 15.31 | -17.1070 | 21.62 | -10.8000 |
| 35 | 30.21 | -21.2321 | 39.06 | -12.3794 |
| 36 | 27.87 | -19.1943 | 33.41 | -13.6525 |
| MD | -8.13 | -4.62 | ||
| MAD | 8.13 | 4.62 | ||
| RMSD | 9.31 | 5.53 | ||