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 | -44.22 | -0.4249 | -54.05 | -10.2498 |
| 2 | -64.64 | -5.3415 | -70.72 | -11.4161 |
| 3 | -27.21 | 2.7949 | -38.85 | -8.8474 |
| 4 | -35.95 | -2.8458 | -43.93 | -10.8310 |
| 5 | -33.76 | 2.7365 | -46.45 | -9.9545 |
| 6 | -50.68 | -2.4761 | -59.80 | -11.6017 |
| 7 | -3.69 | 10.7137 | -18.69 | -4.2919 |
| 8 | -6.04 | 10.1578 | -20.50 | -4.2978 |
| 9 | -6.31 | 10.8929 | -21.73 | -4.5311 |
| 10 | -8.95 | 10.2478 | -23.79 | -4.5915 |
| 11 | -22.56 | 9.0362 | -38.88 | -7.2829 |
| 12 | -23.53 | 8.5688 | -39.82 | -7.7155 |
| 13 | -24.95 | 9.1462 | -41.75 | -7.6472 |
| 14 | -25.87 | 8.5308 | -42.56 | -8.1569 |
| MD | 5.12 | -7.96 | ||
| MAD | 6.71 | 7.96 | ||
| RMSD | 7.61 | 8.37 | ||