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.
| revPBE38 | revPBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -47.49 | -3.6929 | -51.43 | -7.6322 |
| 2 | -66.39 | -7.0906 | -68.61 | -9.3067 |
| 3 | -29.25 | 0.7540 | -33.81 | -3.8120 |
| 4 | -35.15 | -2.0505 | -38.03 | -4.9284 |
| 5 | -36.62 | -0.1176 | -41.75 | -5.2493 |
| 6 | -50.70 | -2.4981 | -54.18 | -5.9764 |
| 7 | -9.31 | 5.0910 | -15.96 | -1.5582 |
| 8 | -11.67 | 4.5299 | -18.00 | -1.7961 |
| 9 | -12.13 | 5.0733 | -18.97 | -1.7748 |
| 10 | -14.66 | 4.5409 | -21.17 | -1.9669 |
| 11 | -27.46 | 4.1380 | -34.77 | -3.1723 |
| 12 | -28.17 | 3.9302 | -35.38 | -3.2826 |
| 13 | -29.92 | 4.1768 | -37.45 | -3.3514 |
| 14 | -30.58 | 3.8237 | -37.95 | -3.5514 |
| MD | 1.47 | -4.10 | ||
| MAD | 3.68 | 4.10 | ||
| RMSD | 4.07 | 4.66 | ||