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 | -5.43 | -4.4740 | -0.69 | 0.2692 |
| 2 | 2.31 | 4.3373 | 0.15 | 2.1845 |
| 3 | 4.04 | 6.5877 | 7.74 | 10.2936 |
| 4 | 0.14 | 4.0162 | 1.11 | 4.9950 |
| 5 | -20.19 | -13.1794 | -20.77 | -13.7578 |
| 6 | -9.11 | 0.8529 | -8.83 | 1.1286 |
| 7 | -24.30 | -4.1712 | -29.08 | -8.9464 |
| 8 | -31.79 | -6.4186 | -34.16 | -8.7898 |
| 9 | -25.43 | 0.9908 | -25.37 | 1.0525 |
| 10 | -24.64 | 2.2051 | -24.89 | 1.9638 |
| 11 | -5.42 | 20.9094 | -4.27 | 22.0623 |
| 12 | -27.21 | 2.0218 | -28.99 | 0.2422 |
| 13 | -43.47 | -10.7403 | -48.72 | -15.9889 |
| 14 | -36.79 | -2.8776 | -38.69 | -4.7804 |
| 15 | -43.15 | -4.2759 | -43.65 | -4.7774 |
| 16 | -46.69 | 0.3880 | -50.73 | -3.6528 |
| 17 | -51.71 | -3.2884 | -53.15 | -4.7307 |
| 18 | -54.08 | 6.3948 | -53.74 | 6.7349 |
| 19 | -68.20 | -3.4234 | -69.20 | -4.4211 |
| 20 | -60.30 | 8.4200 | -59.73 | 8.9883 |
| 21 | -58.06 | 22.6814 | -57.31 | 23.4336 |
| 22 | -122.36 | -13.2977 | -126.72 | -17.6616 |
| 23 | -129.83 | 4.4571 | -129.81 | 4.4811 |
| 24 | -168.34 | -16.7668 | -176.73 | -25.1647 |
| 25 | -194.92 | 17.7763 | -194.77 | 17.9339 |
| MD | 0.77 | -0.28 | ||
| MAD | 7.40 | 8.74 | ||
| RMSD | 9.72 | 11.48 | ||