All results were obtained with the aug-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 | 31.04 | 1.8350 | 31.04 | 1.8350 |
| 2 | 35.88 | 2.1833 | 35.88 | 2.1833 |
| 3 | 81.64 | 3.2383 | 81.64 | 3.2383 |
| 4 | 29.18 | -2.9169 | 29.18 | -2.9169 |
| 5 | 17.72 | 0.4188 | 17.72 | 0.4188 |
| 6 | 46.45 | -1.5469 | 46.45 | -1.5469 |
| 7 | 81.59 | -1.9113 | 81.59 | -1.9113 |
| 8 | 30.58 | 2.6753 | 30.58 | 2.6762 |
| 9 | 13.98 | 0.5818 | 13.81 | 0.4110 |
| 10 | 0.33 | -0.8733 | 0.08 | -1.1248 |
| 11 | 8.88 | 0.5847 | 8.88 | 0.5849 |
| 12 | 16.30 | -0.5024 | 16.29 | -0.5128 |
| 13 | 42.09 | 0.3869 | 42.09 | 0.3866 |
| 14 | 27.12 | -2.1762 | 27.13 | -2.1732 |
| 15 | 24.20 | -0.8984 | 24.19 | -0.9054 |
| 16 | 26.87 | -4.5319 | 27.09 | -4.3101 |
| 17 | 21.35 | -2.1488 | 21.35 | -2.1478 |
| 18 | 25.51 | -3.2901 | 25.51 | -3.2867 |
| 19 | 50.43 | -3.7733 | 50.43 | -3.7732 |
| 20 | 3.82 | -5.6850 | 3.83 | -5.6718 |
| 21 | 3.63 | 3.8307 | 3.64 | 3.8401 |
| 22 | 83.25 | -6.2486 | 83.25 | -6.2484 |
| 23 | 24.91 | 0.0135 | 24.92 | 0.0240 |
| 24 | 31.87 | -6.1344 | 31.91 | -6.0891 |
| 25 | 57.45 | 2.7540 | 58.56 | 3.8556 |
| MD | -0.97 | -0.93 | ||
| MAD | 2.45 | 2.48 | ||
| RMSD | 3.03 | 3.06 | ||