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.
| OPBE | OPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.95 | -4.5664 | -2.68 | -4.2971 |
| 2 | 14.26 | -7.6223 | 13.26 | -8.6216 |
| 3 | 0.49 | -6.7124 | -0.35 | -7.5461 |
| 4 | 1.47 | 0.4796 | 1.06 | 0.0730 |
| 5 | -0.28 | -1.2130 | 0.69 | -0.2365 |
| 6 | 3.92 | 1.3040 | 3.05 | 0.4279 |
| 7 | 4.17 | -6.9753 | 3.27 | -7.8845 |
| 8 | 19.79 | -3.1067 | 20.35 | -2.5522 |
| 9 | 9.15 | 2.2091 | 8.53 | 1.5869 |
| 10 | -0.73 | -4.3095 | 2.50 | -1.0811 |
| 11 | -13.91 | -15.8189 | -1.70 | -3.6128 |
| 12 | 45.01 | -1.9402 | 42.45 | -4.4969 |
| 13 | 40.96 | 4.9168 | 39.33 | 3.2921 |
| 14 | 25.41 | 1.2131 | 25.18 | 0.9817 |
| 15 | 8.17 | 0.9082 | 8.51 | 1.2523 |
| 16 | 2.92 | -7.8863 | 2.41 | -8.4032 |
| 17 | 25.92 | -1.0614 | 27.49 | 0.5076 |
| 18 | 8.92 | -2.2440 | 8.80 | -2.3596 |
| 19 | 4.02 | -0.5821 | 4.12 | -0.4770 |
| 20 | 16.85 | -3.3785 | 16.52 | -3.7061 |
| 21 | 0.92 | -0.0238 | 0.78 | -0.1621 |
| 22 | 4.32 | 1.0899 | 4.53 | 1.2959 |
| 23 | 5.36 | 0.1046 | 5.68 | 0.4242 |
| 24 | 12.73 | 0.2074 | 12.54 | 0.0222 |
| 25 | 21.19 | -5.3042 | 20.75 | -5.7351 |
| 26 | 18.66 | 0.4985 | 17.60 | -0.5637 |
| 27 | 62.04 | -2.1337 | 64.25 | 0.0810 |
| 28 | 28.07 | -3.1543 | 27.00 | -4.2192 |
| 29 | 16.41 | 4.5146 | 17.29 | 5.3926 |
| 30 | 10.23 | 0.7317 | 9.40 | -0.0966 |
| 31 | 19.35 | 5.3012 | 21.35 | 7.2993 |
| 32 | 6.36 | -0.7415 | 7.80 | 0.7028 |
| 33 | 14.84 | 9.2204 | 11.79 | 6.1682 |
| 34 | 8.88 | 1.6170 | 8.98 | 1.7227 |
| MD | -1.31 | -1.02 | ||
| MAD | 3.33 | 2.86 | ||
| RMSD | 4.70 | 3.97 | ||