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.
| BPBE | BPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 20.50 | -20.0893 | 33.24 | -7.3452 |
| 2 | 6.37 | -5.3114 | 5.90 | -5.7792 |
| 3 | 27.71 | -7.2253 | 30.14 | -4.8035 |
| 4 | 25.54 | -0.3479 | 26.10 | 0.2071 |
| 5 | 7.97 | -10.8162 | 14.69 | -4.1024 |
| 6 | 48.66 | 30.3584 | 35.07 | 16.7654 |
| 7 | 16.34 | -5.9721 | 19.47 | -2.8419 |
| 8 | 5.20 | -2.7095 | 6.39 | -1.5172 |
| 9 | 30.56 | -7.5688 | 32.15 | -5.9838 |
| 10 | 0.24 | -0.7184 | 0.15 | -0.8148 |
| 11 | 30.71 | -4.3686 | 31.35 | -3.7337 |
| 12 | 5.81 | 0.6111 | 6.74 | 1.5390 |
| 13 | 1.25 | -2.6171 | 3.31 | -0.5634 |
| 14 | 23.10 | 0.5148 | 21.82 | -0.7685 |
| 15 | 2.64 | -8.4325 | 4.41 | -6.6616 |
| 16 | 9.64 | -16.4372 | 13.64 | -12.4351 |
| 17 | 17.98 | 0.9570 | 16.76 | -0.2621 |
| 18 | 5.55 | 1.0299 | 3.98 | -0.5428 |
| 19 | 0.20 | -13.1780 | 3.56 | -9.8152 |
| 20 | -16.67 | -17.1548 | -8.67 | -9.1545 |
| 21 | 13.30 | -14.3127 | 15.84 | -11.7707 |
| 22 | 11.85 | -4.1975 | 14.21 | -1.8375 |
| MD | -4.91 | -3.28 | ||
| MAD | 7.95 | 4.97 | ||
| RMSD | 11.04 | 6.72 | ||