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 | -1.62 | -3.2444 | -1.61 | -3.2343 |
| 2 | 19.06 | -2.8201 | 18.98 | -2.9016 |
| 3 | 3.83 | -3.3740 | 3.86 | -3.3393 |
| 4 | 1.14 | 0.1465 | 1.00 | 0.0150 |
| 5 | 0.51 | -0.4243 | 0.81 | -0.1244 |
| 6 | 3.39 | 0.7750 | 3.16 | 0.5377 |
| 7 | 8.54 | -2.6147 | 8.47 | -2.6789 |
| 8 | 21.49 | -1.4090 | 21.59 | -1.3093 |
| 9 | 8.18 | 1.2447 | 7.96 | 1.0208 |
| 10 | 1.59 | -1.9896 | 2.58 | -1.0002 |
| 11 | -5.11 | -7.0220 | -1.70 | -3.6137 |
| 12 | 49.54 | 2.5868 | 49.14 | 2.1896 |
| 13 | 39.90 | 3.8554 | 39.33 | 3.2912 |
| 14 | 24.22 | 0.0207 | 24.18 | -0.0247 |
| 15 | 7.89 | 0.6338 | 8.00 | 0.7415 |
| 16 | 6.77 | -4.0366 | 6.80 | -4.0133 |
| 17 | 26.92 | -0.0627 | 27.31 | 0.3293 |
| 18 | 11.32 | 0.1628 | 11.13 | -0.0313 |
| 19 | 4.42 | -0.1848 | 4.43 | -0.1713 |
| 20 | 18.19 | -2.0352 | 18.13 | -2.0965 |
| 21 | 1.13 | 0.1920 | 1.05 | 0.1069 |
| 22 | 4.71 | 1.4831 | 4.79 | 1.5554 |
| 23 | 5.26 | 0.0019 | 5.39 | 0.1324 |
| 24 | 11.98 | -0.5401 | 12.02 | -0.4957 |
| 25 | 24.10 | -2.3876 | 24.17 | -2.3247 |
| 26 | 17.77 | -0.3916 | 17.71 | -0.4513 |
| 27 | 64.93 | 0.7591 | 65.28 | 1.1130 |
| 28 | 29.64 | -1.5760 | 29.70 | -1.5165 |
| 29 | 14.77 | 2.8686 | 14.71 | 2.8102 |
| 30 | 10.13 | 0.6343 | 9.99 | 0.4938 |
| 31 | 17.30 | 3.2507 | 17.55 | 3.5047 |
| 32 | 8.56 | 1.4576 | 8.45 | 1.3510 |
| 33 | 11.33 | 5.7051 | 10.39 | 4.7654 |
| 34 | 8.07 | 0.8113 | 8.10 | 0.8385 |
| MD | -0.22 | -0.13 | ||
| MAD | 1.79 | 1.59 | ||
| RMSD | 2.44 | 2.09 | ||