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 | 21.05 | 30.0547 | -1.63 | 7.3679 |
| 2 | -71.64 | -13.1417 | -55.18 | 3.3214 |
| 3 | 8.40 | 10.3015 | 0.60 | 2.5003 |
| 4 | 26.19 | 17.9871 | 11.92 | 3.7247 |
| 5 | -7.97 | -4.8676 | -3.07 | 0.0335 |
| 6 | -21.76 | -22.1614 | 1.43 | 1.0324 |
| MD | 3.03 | 3.00 | ||
| MAD | 16.42 | 3.00 | ||
| RMSD | 18.35 | 3.80 | ||