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.
| OLYP | OLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -4.58 | -3.6238 | 0.42 | 1.3754 |
| 2 | 4.22 | 6.2461 | 1.71 | 3.7442 |
| 3 | -0.77 | 1.7845 | 3.38 | 5.9328 |
| 4 | -3.23 | 0.6521 | -2.29 | 1.5857 |
| 5 | -17.42 | -10.4097 | -18.10 | -11.0878 |
| 6 | -8.89 | 1.0749 | -8.65 | 1.3111 |
| 7 | -19.64 | 0.4875 | -24.89 | -4.7635 |
| 8 | -28.39 | -3.0182 | -31.16 | -5.7875 |
| 9 | -26.83 | -0.4055 | -26.73 | -0.3109 |
| 10 | -24.10 | 2.7453 | -23.96 | 2.8873 |
| 11 | -14.17 | 12.1598 | -13.75 | 12.5787 |
| 12 | -23.62 | 5.6141 | -25.63 | 3.6036 |
| 13 | -31.12 | 1.6098 | -36.70 | -3.9685 |
| 14 | -29.41 | 4.5036 | -31.29 | 2.6154 |
| 15 | -36.25 | 2.6180 | -37.04 | 1.8304 |
| 16 | -43.22 | 3.8587 | -47.54 | -0.4570 |
| 17 | -47.74 | 0.6751 | -49.62 | -1.1982 |
| 18 | -51.00 | 9.4671 | -50.77 | 9.6980 |
| 19 | -60.50 | 4.2785 | -62.00 | 2.7789 |
| 20 | -59.25 | 9.4708 | -58.62 | 10.1044 |
| 21 | -61.99 | 18.7462 | -61.09 | 19.6462 |
| 22 | -109.55 | -0.4915 | -114.52 | -5.4644 |
| 23 | -127.54 | 6.7480 | -127.50 | 6.7861 |
| 24 | -150.43 | 1.1371 | -160.42 | -8.8535 |
| 25 | -201.39 | 11.3060 | -201.17 | 11.5308 |
| MD | 3.49 | 2.24 | ||
| MAD | 4.93 | 5.60 | ||
| RMSD | 6.73 | 7.26 | ||