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 | 39.24 | 3.8951 | 39.22 | 3.8783 |
| 2 | 30.24 | -0.6789 | 29.86 | -1.0613 |
| 3 | 27.53 | -0.7694 | 27.65 | -0.6525 |
| 4 | 38.17 | -1.3914 | 38.05 | -1.5104 |
| 5 | 25.21 | -2.9680 | 25.33 | -2.8457 |
| 6 | 36.57 | 0.9263 | 35.70 | 0.0577 |
| 7 | 22.00 | -0.1369 | 19.08 | -3.0591 |
| 8 | 18.60 | 0.3418 | 15.48 | -2.7752 |
| 9 | 17.78 | 7.9806 | 13.11 | 3.3077 |
| 10 | 31.86 | 8.3063 | 31.74 | 8.1893 |
| 11 | 29.25 | 2.9493 | 27.87 | 1.5715 |
| 12 | 21.50 | 3.4027 | 20.03 | 1.9270 |
| 13 | 16.27 | 4.0702 | 14.45 | 2.2510 |
| 14 | 15.55 | 4.4496 | 13.88 | 2.7774 |
| 15 | 8.51 | 3.2121 | 6.75 | 1.4526 |
| 16 | 7.05 | 3.0550 | 5.08 | 1.0799 |
| 17 | 13.38 | 1.8836 | 11.25 | -0.2451 |
| 18 | 6.12 | 2.1223 | 3.79 | -0.2095 |
| 19 | 1.02 | 2.4214 | -1.41 | -0.0106 |
| 20 | 18.59 | 3.6047 | 15.50 | 0.5121 |
| 21 | 16.65 | 3.1205 | 13.65 | 0.1224 |
| 22 | 22.91 | 3.0972 | 20.26 | 0.4545 |
| 23 | 28.83 | 3.4751 | 26.00 | 0.6503 |
| 24 | 22.71 | 4.6050 | 19.81 | 1.7134 |
| 25 | 22.79 | 4.5952 | 19.63 | 1.4413 |
| 26 | 33.09 | 5.0121 | 30.05 | 1.9803 |
| MD | 2.71 | 0.81 | ||
| MAD | 3.17 | 1.76 | ||
| RMSD | 3.73 | 2.44 | ||