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.
| PBE38 | PBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 66.92 | 9.4761 | 66.92 | 9.4781 |
| 2 | 38.95 | 3.6073 | 39.83 | 4.4851 |
| 3 | 43.93 | 6.6825 | 44.66 | 7.4057 |
| 4 | 37.31 | 2.0324 | 39.21 | 3.9313 |
| 5 | 31.00 | 8.4309 | 32.15 | 9.5787 |
| 6 | 5.29 | 6.2979 | 4.97 | 5.9798 |
| 7 | 0.70 | -0.3794 | 1.18 | 0.1029 |
| 8 | 5.62 | -3.8843 | 5.74 | -3.7644 |
| 9 | 12.24 | 1.7441 | 13.00 | 2.5003 |
| 10 | 78.08 | 8.5228 | 79.88 | 10.3206 |
| 11 | 103.76 | 9.4047 | 103.84 | 9.4780 |
| MD | 4.72 | 5.41 | ||
| MAD | 5.50 | 6.09 | ||
| RMSD | 6.34 | 6.91 | ||