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 | -31.81 | 0.0330 | -33.52 | -1.6769 |
| 2 | -0.84 | -0.7836 | 0.25 | 0.3149 |
| 3 | 36.62 | -0.6467 | 37.17 | -0.0988 |
| 4 | -15.04 | 3.8996 | -19.11 | -0.1702 |
| 5 | -43.51 | 4.7614 | -45.96 | 2.3121 |
| 6 | -33.61 | 11.4519 | -44.01 | 1.0515 |
| 7 | -27.72 | -3.3218 | -29.29 | -4.8925 |
| 8 | 40.11 | -0.2876 | 38.72 | -1.6823 |
| 9 | -12.34 | 2.2628 | -16.51 | -1.9120 |
| 10 | 24.32 | 5.5214 | 20.19 | 1.3860 |
| 11 | -21.31 | 9.4946 | -30.94 | -0.1441 |
| 12 | 19.46 | 1.8572 | 17.86 | 0.2627 |
| MD | 2.85 | -0.44 | ||
| MAD | 3.69 | 1.33 | ||
| RMSD | 5.09 | 1.87 | ||