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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 16.44 | -24.1484 | 29.10 | -11.4925 |
| 2 | 5.13 | -6.5544 | 4.41 | -7.2745 |
| 3 | 23.97 | -10.9706 | 27.02 | -7.9167 |
| 4 | 22.42 | -3.4703 | 22.97 | -2.9182 |
| 5 | 5.73 | -13.0640 | 12.51 | -6.2813 |
| 6 | 50.26 | 31.9611 | 39.01 | 20.7124 |
| 7 | 15.47 | -6.8402 | 19.06 | -3.2546 |
| 8 | 4.63 | -3.2843 | 6.05 | -1.8641 |
| 9 | 31.47 | -6.6591 | 32.97 | -5.1597 |
| 10 | 0.21 | -0.7504 | 0.31 | -0.6536 |
| 11 | 30.56 | -4.5215 | 31.43 | -3.6503 |
| 12 | 4.95 | -0.2482 | 6.29 | 1.0935 |
| 13 | 0.37 | -3.4954 | 2.63 | -1.2415 |
| 14 | 21.47 | -1.1172 | 20.86 | -1.7332 |
| 15 | 1.08 | -9.9903 | 2.73 | -8.3427 |
| 16 | 9.72 | -16.3633 | 14.01 | -12.0722 |
| 17 | 17.52 | 0.4994 | 16.85 | -0.1707 |
| 18 | 5.39 | 0.8698 | 4.29 | -0.2306 |
| 19 | -1.68 | -15.0551 | 1.81 | -11.5655 |
| 20 | -18.67 | -19.1527 | -11.35 | -11.8344 |
| 21 | 11.60 | -16.0084 | 13.99 | -13.6153 |
| 22 | 11.37 | -4.6838 | 13.73 | -2.3150 |
| MD | -6.05 | -4.17 | ||
| MAD | 9.08 | 6.15 | ||
| RMSD | 12.30 | 8.16 | ||