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 | 4.51 | -5.3040 | 7.44 | -2.3705 |
| 2 | 5.51 | -4.1481 | 7.77 | -1.8875 |
| 3 | 5.56 | -5.8128 | 8.66 | -2.7144 |
| 4 | 4.64 | -4.4017 | 7.06 | -1.9792 |
| 5 | 5.59 | -3.1194 | 7.30 | -1.4142 |
| 6 | 6.96 | -3.9545 | 9.13 | -1.7839 |
| 7 | 6.86 | -6.1864 | 10.32 | -2.7340 |
| 8 | 6.88 | -5.0072 | 9.64 | -2.2547 |
| 9 | 6.75 | -6.7776 | 10.42 | -3.1139 |
| 10 | 4.89 | -6.5425 | 8.55 | -2.8809 |
| 11 | 4.85 | -8.1214 | 9.19 | -3.7847 |
| 12 | 5.28 | -7.4904 | 9.51 | -3.2565 |
| 13 | 5.92 | -5.3107 | 8.85 | -2.3759 |
| 14 | 4.54 | -5.6179 | 7.71 | -2.4465 |
| 15 | 3.64 | -11.4099 | 9.76 | -5.2864 |
| 16 | -0.21 | -2.5876 | 0.06 | -2.3205 |
| 17 | 7.03 | -3.6377 | 8.35 | -2.3221 |
| 18 | 2.42 | -3.9327 | 3.45 | -2.9020 |
| 19 | 9.60 | -5.2774 | 11.80 | -3.0797 |
| 20 | 4.00 | -6.6503 | 6.46 | -4.1858 |
| 21 | 4.78 | -5.3339 | 6.60 | -3.5101 |
| 22 | 2.94 | -6.1936 | 5.28 | -3.8471 |
| 23 | 4.87 | -5.6096 | 6.93 | -3.5517 |
| 24 | 4.43 | -5.3880 | 6.27 | -3.5457 |
| 25 | 8.62 | -10.6757 | 12.81 | -6.4885 |
| 26 | -1.44 | -11.1084 | 3.29 | -6.3764 |
| 27 | 5.47 | -9.7177 | 9.27 | -5.9241 |
| 28 | 16.55 | -9.5037 | 20.43 | -5.6161 |
| 29 | 13.31 | -10.1389 | 17.65 | -5.7961 |
| 30 | 15.68 | -12.2844 | 21.28 | -6.6835 |
| 31 | 15.41 | -9.9995 | 20.31 | -5.0964 |
| 32 | 16.62 | -10.9409 | 19.80 | -7.7571 |
| 33 | 23.60 | -15.9602 | 29.52 | -10.0377 |
| 34 | 15.72 | -16.7034 | 21.94 | -10.4811 |
| 35 | 30.68 | -20.7587 | 39.46 | -11.9811 |
| 36 | 28.37 | -18.6878 | 33.79 | -13.2699 |
| MD | -8.06 | -4.58 | ||
| MAD | 8.06 | 4.58 | ||
| RMSD | 9.18 | 5.43 | ||