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 | -38.19 | 5.6139 | -43.34 | 0.4616 |
| 2 | -58.07 | 1.2347 | -60.97 | -1.6737 |
| 3 | -20.39 | 9.6100 | -26.45 | 3.5497 |
| 4 | -28.16 | 4.9425 | -32.01 | 1.0850 |
| 5 | -27.60 | 8.9026 | -34.41 | 2.0871 |
| 6 | -43.43 | 4.7691 | -48.08 | 0.1232 |
| 7 | 0.82 | 15.2249 | -8.15 | 6.2474 |
| 8 | -1.25 | 14.9545 | -9.79 | 6.4148 |
| 9 | -1.76 | 15.4440 | -10.96 | 6.2363 |
| 10 | -4.18 | 15.0202 | -12.94 | 6.2598 |
| 11 | -17.10 | 14.4986 | -26.92 | 4.6752 |
| 12 | -17.96 | 14.1445 | -27.66 | 4.4368 |
| 13 | -19.43 | 14.6661 | -29.51 | 4.5875 |
| 14 | -20.23 | 14.1680 | -30.12 | 4.2834 |
| MD | 10.94 | 3.48 | ||
| MAD | 10.94 | 3.72 | ||
| RMSD | 11.94 | 4.31 | ||