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 | -40.81 | 24.2722 | -40.00 | 25.0776 |
| 2 | -26.50 | 0.1403 | -24.52 | 2.1194 |
| 3 | -95.28 | 8.6319 | -95.25 | 8.6577 |
| 4 | -47.17 | 5.5714 | -49.11 | 3.6273 |
| 5 | -34.19 | -1.5363 | -33.58 | -0.9329 |
| 6 | -24.80 | 1.9251 | -23.94 | 2.7915 |
| 7 | -22.15 | -2.0432 | -22.80 | -2.6922 |
| 8 | -43.85 | -7.6085 | -43.32 | -7.0830 |
| 9 | -4.40 | -8.3697 | -4.63 | -8.6028 |
| 10 | -26.79 | -7.2836 | -27.46 | -7.9476 |
| 11 | -42.50 | -2.4727 | -43.55 | -3.5163 |
| 12 | -27.59 | -1.4696 | -32.42 | -6.2957 |
| 13 | -14.63 | 0.4247 | -14.67 | 0.3807 |
| 14 | 0.88 | 3.8844 | 0.90 | 3.8958 |
| 15 | -17.47 | -1.3658 | -17.51 | -1.4145 |
| 16 | -2.99 | 0.2138 | -3.28 | -0.0838 |
| 17 | -14.48 | -1.5797 | -14.23 | -1.3308 |
| 18 | -11.02 | -1.5196 | -10.90 | -1.3972 |
| 19 | -2.10 | 4.0982 | -2.39 | 3.8121 |
| 20 | -19.71 | -3.2052 | -18.59 | -2.0924 |
| 21 | -34.49 | -2.8896 | -34.49 | -2.8921 |
| 22 | 3.69 | -1.9090 | 3.99 | -1.6140 |
| 23 | -22.83 | -2.7294 | -22.17 | -2.0721 |
| 24 | -0.70 | 1.6951 | -0.70 | 1.6978 |
| 25 | -12.24 | 1.5602 | -11.98 | 1.8238 |
| 26 | 1.59 | 2.1892 | 1.60 | 2.1980 |
| 27 | -12.59 | 1.8089 | -12.81 | 1.5868 |
| 28 | -7.37 | 3.4344 | -8.45 | 2.3485 |
| 29 | -8.69 | -1.6856 | -7.70 | -0.6953 |
| 30 | -3.46 | -0.1601 | -3.33 | -0.0336 |
| MD | 0.40 | 0.31 | ||
| MAD | 3.59 | 3.69 | ||
| RMSD | 5.75 | 5.92 | ||