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.
| OPBE | OPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -31.60 | 0.2379 | -35.77 | -3.9301 |
| 2 | 0.07 | 0.1268 | 2.89 | 2.9534 |
| 3 | 37.81 | 0.5402 | 39.41 | 2.1440 |
| 4 | -18.31 | 0.6276 | -26.59 | -7.6528 |
| 5 | -43.24 | 5.0340 | -47.37 | 0.8971 |
| 6 | -34.09 | 10.9736 | -53.13 | -8.0663 |
| 7 | -29.64 | -5.2365 | -32.65 | -8.2493 |
| 8 | 42.57 | 2.1746 | 38.73 | -1.6747 |
| 9 | -11.90 | 2.7018 | -17.62 | -3.0225 |
| 10 | 31.31 | 12.5108 | 23.93 | 5.1293 |
| 11 | -19.83 | 10.9660 | -33.58 | -2.7811 |
| 12 | 24.80 | 7.1993 | 21.05 | 3.4480 |
| MD | 3.99 | -1.73 | ||
| MAD | 4.86 | 4.16 | ||
| RMSD | 6.55 | 4.82 | ||