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 | 0.88 | 0.0544 | 0.69 | -0.1388 |
| 2 | 2.55 | -0.0461 | 3.53 | 0.9336 |
| 3 | 3.41 | 0.0410 | 4.16 | 0.7915 |
| 4 | 4.27 | -0.6009 | 5.15 | 0.2828 |
| 5 | 4.42 | -0.7604 | 5.39 | 0.2128 |
| 6 | 4.94 | 0.4708 | 5.40 | 0.9292 |
| 7 | 4.88 | 0.2041 | 5.42 | 0.7358 |
| 8 | 5.21 | -1.4773 | 6.49 | -0.1967 |
| 9 | 5.70 | -1.0536 | 7.06 | 0.3126 |
| 10 | 5.62 | -0.4551 | 6.76 | 0.6811 |
| 11 | 5.85 | -0.2020 | 6.95 | 0.8970 |
| 12 | 6.36 | 0.1855 | 6.42 | 0.2524 |
| 13 | 5.68 | -1.0675 | 6.90 | 0.1483 |
| 14 | 5.80 | -0.9113 | 6.63 | -0.0847 |
| 15 | 0.46 | 0.1934 | 0.19 | -0.0804 |
| 16 | 7.16 | 1.2371 | 3.29 | -2.6280 |
| 17 | 5.33 | 0.0449 | 1.66 | -3.6293 |
| MD | -0.24 | -0.03 | ||
| MAD | 0.53 | 0.76 | ||
| RMSD | 0.70 | 1.20 | ||