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 | -2.63 | -1.6671 | -1.45 | -0.4859 |
| 2 | -5.86 | -3.8311 | -6.16 | -4.1339 |
| 3 | 4.79 | 7.3421 | 5.44 | 7.9905 |
| 4 | -4.20 | -0.3233 | -3.83 | 0.0474 |
| 5 | -11.86 | -4.8509 | -11.92 | -4.9134 |
| 6 | -12.49 | -2.5271 | -12.45 | -2.4932 |
| 7 | -28.13 | -8.0027 | -29.08 | -8.9471 |
| 8 | -34.90 | -9.5319 | -35.29 | -9.9205 |
| 9 | -28.32 | -1.9031 | -28.32 | -1.8975 |
| 10 | -31.28 | -4.4271 | -31.61 | -4.7616 |
| 11 | -11.43 | 14.9048 | -10.80 | 15.5331 |
| 12 | -34.51 | -5.2830 | -34.77 | -5.5441 |
| 13 | -43.20 | -10.4745 | -44.20 | -11.4710 |
| 14 | -50.67 | -16.7621 | -51.04 | -17.1251 |
| 15 | -53.69 | -14.8153 | -53.71 | -14.8430 |
| 16 | -48.95 | -1.8671 | -49.52 | -2.4443 |
| 17 | -56.48 | -8.0559 | -56.67 | -8.2452 |
| 18 | -73.50 | -13.0330 | -73.42 | -12.9525 |
| 19 | -77.90 | -13.1175 | -77.96 | -13.1760 |
| 20 | -69.07 | -0.3459 | -69.00 | -0.2765 |
| 21 | -76.45 | 4.2891 | -76.37 | 4.3695 |
| 22 | -120.12 | -11.0592 | -120.76 | -11.6978 |
| 23 | -138.08 | -3.7939 | -138.08 | -3.7923 |
| 24 | -176.09 | -24.5249 | -177.66 | -26.0915 |
| 25 | -210.68 | 2.0222 | -210.66 | 2.0404 |
| MD | -5.27 | -5.41 | ||
| MAD | 7.55 | 7.81 | ||
| RMSD | 9.61 | 10.01 | ||