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 | -34.65 | -2.8098 | -35.32 | -3.4771 |
| 2 | 3.48 | 3.5377 | 3.90 | 3.9615 |
| 3 | 44.17 | 6.8955 | 44.37 | 7.1040 |
| 4 | -21.93 | -2.9919 | -23.56 | -4.6213 |
| 5 | -43.52 | 4.7544 | -44.62 | 3.6479 |
| 6 | -47.29 | -2.2311 | -51.61 | -6.5501 |
| 7 | -29.09 | -4.6942 | -29.76 | -5.3589 |
| 8 | 38.35 | -2.0461 | 37.77 | -2.6269 |
| 9 | -15.87 | -1.2652 | -17.85 | -3.2521 |
| 10 | 19.07 | 0.2682 | 17.43 | -1.3654 |
| 11 | -29.00 | 1.7965 | -33.17 | -2.3702 |
| 12 | 15.77 | -1.8285 | 14.90 | -2.7010 |
| MD | -0.05 | -1.47 | ||
| MAD | 2.93 | 3.92 | ||
| RMSD | 3.40 | 4.25 | ||