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 | -60.78 | 4.3026 | -60.69 | 4.3862 |
| 2 | -24.97 | 1.6688 | -24.71 | 1.9317 |
| 3 | -108.08 | -4.1692 | -108.08 | -4.1675 |
| 4 | -53.47 | -0.7276 | -53.73 | -0.9878 |
| 5 | -37.81 | -5.1609 | -37.75 | -5.1003 |
| 6 | -29.31 | -2.5834 | -29.31 | -2.5778 |
| 7 | -22.65 | -2.5438 | -22.75 | -2.6370 |
| 8 | -42.20 | -5.9597 | -41.99 | -5.7470 |
| 9 | -2.78 | -6.7542 | -2.80 | -6.7693 |
| 10 | -24.52 | -5.0134 | -24.59 | -5.0824 |
| 11 | -45.05 | -5.0174 | -45.20 | -5.1693 |
| 12 | -31.38 | -5.2642 | -32.36 | -6.2444 |
| 13 | -13.03 | 2.0248 | -13.04 | 2.0138 |
| 14 | -0.05 | 2.9540 | -0.05 | 2.9549 |
| 15 | -15.53 | 0.5668 | -15.54 | 0.5642 |
| 16 | -4.69 | -1.4918 | -4.71 | -1.5062 |
| 17 | -10.84 | 2.0586 | -10.83 | 2.0704 |
| 18 | -8.53 | 0.9710 | -8.52 | 0.9778 |
| 19 | -4.74 | 1.4622 | -4.75 | 1.4486 |
| 20 | -15.16 | 1.3439 | -14.96 | 1.5377 |
| 21 | -29.92 | 1.6827 | -29.92 | 1.6825 |
| 22 | 5.48 | -0.1237 | 5.49 | -0.1095 |
| 23 | -20.08 | 0.0222 | -20.02 | 0.0821 |
| 24 | -0.78 | 1.6155 | -0.78 | 1.6157 |
| 25 | -11.54 | 2.2619 | -11.52 | 2.2802 |
| 26 | 0.74 | 1.3385 | 0.74 | 1.3392 |
| 27 | -12.22 | 2.1765 | -12.23 | 2.1662 |
| 28 | -7.91 | 2.8912 | -8.10 | 2.6989 |
| 29 | -6.63 | 0.3730 | -6.44 | 0.5599 |
| 30 | -2.31 | 0.9876 | -2.31 | 0.9926 |
| MD | -0.47 | -0.49 | ||
| MAD | 2.52 | 2.58 | ||
| RMSD | 3.10 | 3.17 | ||