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 | 0.67 | -0.8534 | 1.50 | -0.0176 |
| 2 | 3.05 | 1.4391 | 2.95 | 1.3439 |
| 3 | 3.26 | 1.3088 | 3.80 | 1.8496 |
| 4 | 2.15 | 0.3501 | 2.86 | 1.0676 |
| 5 | 1.79 | -0.3040 | 2.25 | 0.1542 |
| 6 | 3.37 | 1.4371 | 3.39 | 1.4573 |
| 7 | 1.44 | -0.7400 | 2.07 | -0.1090 |
| 8 | 1.66 | -0.6975 | 2.05 | -0.3069 |
| 9 | 3.24 | 0.6809 | 3.54 | 0.9742 |
| 10 | 3.93 | 1.2567 | 4.08 | 1.4052 |
| MD | 0.39 | 0.78 | ||
| MAD | 0.91 | 0.87 | ||
| RMSD | 0.99 | 1.07 | ||