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 | 0.24 | -2.9318 | 2.45 | -0.7188 |
| 2 | 2.23 | -2.7946 | 4.11 | -0.9146 |
| 3 | 11.35 | -7.4528 | 16.81 | -1.9902 |
| 4 | 8.31 | -7.8086 | 14.01 | -2.1052 |
| 5 | 11.53 | -9.1598 | 18.13 | -2.5562 |
| 6 | 8.69 | -8.3092 | 16.14 | -0.8594 |
| 7 | 7.22 | -9.5220 | 15.17 | -1.5725 |
| 8 | -1.02 | -1.5533 | 0.37 | -0.1552 |
| 9 | -2.58 | -4.0826 | 1.61 | 0.1128 |
| 10 | -2.54 | -3.9856 | 1.27 | -0.1782 |
| 11 | -7.56 | -10.1846 | 2.15 | -0.4743 |
| 12 | -7.03 | -11.2333 | 3.62 | -0.5777 |
| 13 | -6.03 | -15.7674 | 9.37 | -0.3710 |
| 14 | -10.47 | -15.0567 | 3.66 | -0.9292 |
| 15 | -11.12 | -22.7797 | 10.30 | -1.3622 |
| 16 | -0.26 | -1.7728 | 1.62 | 0.1131 |
| 17 | -0.49 | -3.7832 | 3.73 | 0.4391 |
| 18 | -1.57 | -3.8871 | 2.48 | 0.1580 |
| 19 | -0.42 | -4.9681 | 5.20 | 0.6511 |
| 20 | -3.39 | -6.0971 | 2.89 | 0.1818 |
| 21 | -2.51 | -8.1337 | 6.27 | 0.6481 |
| 22 | -1.76 | -8.8483 | 5.88 | -1.2096 |
| MD | -7.73 | -0.62 | ||
| MAD | 7.73 | 0.83 | ||
| RMSD | 9.23 | 1.08 | ||