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.
| revPBE0 | revPBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.88 | -1.2899 | 3.09 | -0.0767 |
| 2 | 4.05 | -0.9658 | 5.03 | 0.0140 |
| 3 | 16.11 | -2.6940 | 19.11 | 0.3078 |
| 4 | 12.85 | -3.2674 | 16.07 | -0.0490 |
| 5 | 16.52 | -4.1676 | 20.44 | -0.2524 |
| 6 | 12.77 | -4.2314 | 17.33 | 0.3348 |
| 7 | 11.73 | -5.0112 | 16.65 | -0.0855 |
| 8 | -0.36 | -0.8906 | 0.64 | 0.1141 |
| 9 | -0.70 | -2.2011 | 2.06 | 0.5592 |
| 10 | -0.83 | -2.2762 | 1.74 | 0.2949 |
| 11 | -3.83 | -6.4493 | 2.77 | 0.1469 |
| 12 | -2.82 | -7.0217 | 4.27 | 0.0722 |
| 13 | 0.17 | -9.5675 | 10.40 | 0.6622 |
| 14 | -5.02 | -9.6086 | 4.47 | -0.1209 |
| 15 | -2.28 | -13.9430 | 11.88 | 0.2161 |
| 16 | 0.68 | -0.8316 | 1.92 | 0.4120 |
| 17 | 1.37 | -1.9164 | 4.07 | 0.7795 |
| 18 | 0.17 | -2.1523 | 2.85 | 0.5323 |
| 19 | 2.02 | -2.5312 | 5.44 | 0.8850 |
| 20 | -0.97 | -3.6753 | 3.18 | 0.4737 |
| 21 | 0.60 | -5.0217 | 6.19 | 0.5687 |
| 22 | 2.19 | -4.9042 | 7.10 | 0.0125 |
| MD | -4.30 | 0.26 | ||
| MAD | 4.30 | 0.32 | ||
| RMSD | 5.39 | 0.41 | ||