All results were obtained with the aug-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 | 30.85 | 1.6489 | 30.85 | 1.6489 |
| 2 | 27.67 | -6.0341 | 27.67 | -6.0341 |
| 3 | 70.07 | -8.3333 | 70.07 | -8.3333 |
| 4 | 33.28 | 1.1813 | 33.28 | 1.1813 |
| 5 | 18.10 | 0.8000 | 18.10 | 0.8000 |
| 6 | 47.09 | -0.9078 | 47.09 | -0.9078 |
| 7 | 81.61 | -1.8855 | 81.61 | -1.8855 |
| 8 | 30.19 | 2.2943 | 30.19 | 2.2943 |
| 9 | 8.84 | -4.5592 | 8.83 | -4.5739 |
| 10 | -5.27 | -6.4653 | -5.28 | -6.4808 |
| 11 | 2.23 | -6.0703 | 2.23 | -6.0703 |
| 12 | 9.38 | -7.4243 | 9.38 | -7.4247 |
| 13 | 32.93 | -8.7702 | 32.93 | -8.7702 |
| 14 | 31.03 | 1.7341 | 31.03 | 1.7342 |
| 15 | 28.05 | 2.9506 | 28.06 | 2.9565 |
| 16 | 27.90 | -3.4988 | 27.87 | -3.5275 |
| 17 | 21.49 | -2.0072 | 21.49 | -2.0072 |
| 18 | 25.60 | -3.1951 | 25.61 | -3.1931 |
| 19 | 50.56 | -3.6387 | 50.56 | -3.6387 |
| 20 | 3.43 | -6.0669 | 3.43 | -6.0663 |
| 21 | 0.12 | 0.3193 | 0.12 | 0.3197 |
| 22 | 90.94 | 1.4393 | 90.94 | 1.4393 |
| 23 | 28.70 | 3.7958 | 28.70 | 3.7963 |
| 24 | 35.84 | -2.1574 | 35.85 | -2.1549 |
| 25 | 57.98 | 3.2780 | 58.07 | 3.3701 |
| MD | -2.06 | -2.06 | ||
| MAD | 3.62 | 3.62 | ||
| RMSD | 4.34 | 4.35 | ||