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.
| PBEsol | PBEsol-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.82 | -0.0108 | 0.74 | -0.0860 |
| 2 | 3.61 | 1.0109 | 3.91 | 1.3102 |
| 3 | 4.39 | 1.0174 | 4.60 | 1.2348 |
| 4 | 5.97 | 1.0976 | 6.20 | 1.3317 |
| 5 | 6.28 | 1.1044 | 6.58 | 1.4036 |
| 6 | 6.42 | 1.9476 | 6.47 | 1.9989 |
| 7 | 6.41 | 1.7302 | 6.48 | 1.7982 |
| 8 | 7.85 | 1.1611 | 8.26 | 1.5659 |
| 9 | 8.24 | 1.4894 | 8.68 | 1.9340 |
| 10 | 7.49 | 1.4084 | 7.74 | 1.6598 |
| 11 | 7.67 | 1.6207 | 7.92 | 1.8709 |
| 12 | 7.84 | 1.6740 | 7.94 | 1.7749 |
| 13 | 7.86 | 1.1077 | 8.24 | 1.4939 |
| 14 | 7.72 | 1.0084 | 8.00 | 1.2920 |
| 15 | -0.03 | -0.3041 | -0.08 | -0.3450 |
| 16 | 4.22 | -1.6977 | 3.23 | -2.6869 |
| 17 | 1.97 | -3.3233 | 1.03 | -4.2605 |
| MD | 0.71 | 0.78 | ||
| MAD | 1.34 | 1.65 | ||
| RMSD | 1.51 | 1.87 | ||