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 | -2.94 | -4.5603 | -2.66 | -4.2764 |
| 2 | 19.11 | -2.7687 | 18.16 | -3.7201 |
| 3 | 5.72 | -1.4820 | 4.73 | -2.4713 |
| 4 | 1.52 | 0.5307 | 1.09 | 0.0985 |
| 5 | -0.19 | -1.1214 | 0.72 | -0.2108 |
| 6 | 3.53 | 0.9088 | 2.72 | 0.1010 |
| 7 | 11.21 | 0.0601 | 10.38 | -0.7745 |
| 8 | 18.09 | -4.8084 | 18.87 | -4.0311 |
| 9 | 8.89 | 1.9486 | 8.27 | 1.3346 |
| 10 | -0.75 | -4.3342 | 2.17 | -1.4136 |
| 11 | -14.42 | -16.3289 | -2.76 | -4.6718 |
| 12 | 52.73 | 5.7778 | 50.25 | 3.2983 |
| 13 | 39.80 | 3.7550 | 38.45 | 2.4074 |
| 14 | 24.66 | 0.4582 | 24.40 | 0.1953 |
| 15 | 7.69 | 0.4346 | 7.97 | 0.7057 |
| 16 | 8.54 | -2.2713 | 7.95 | -2.8567 |
| 17 | 25.10 | -1.8828 | 26.48 | -0.5045 |
| 18 | 9.15 | -2.0131 | 9.62 | -1.5372 |
| 19 | 3.84 | -0.7616 | 3.86 | -0.7444 |
| 20 | 17.13 | -3.1031 | 16.82 | -3.4060 |
| 21 | 1.00 | 0.0618 | 0.92 | -0.0195 |
| 22 | 3.60 | 0.3675 | 3.74 | 0.5141 |
| 23 | 4.89 | -0.3711 | 5.14 | -0.1242 |
| 24 | 11.43 | -1.0925 | 11.24 | -1.2839 |
| 25 | 25.14 | -1.3494 | 24.78 | -1.7071 |
| 26 | 16.96 | -1.1982 | 15.90 | -2.2587 |
| 27 | 59.11 | -5.0641 | 61.24 | -2.9254 |
| 28 | 32.12 | 0.8988 | 31.08 | -0.1359 |
| 29 | 10.43 | -1.4698 | 11.72 | -0.1839 |
| 30 | 9.86 | 0.3578 | 9.01 | -0.4874 |
| 31 | 12.97 | -1.0817 | 15.31 | 1.2594 |
| 32 | 1.52 | -5.5842 | 3.38 | -3.7175 |
| 33 | 13.34 | 7.7201 | 10.57 | 4.9543 |
| 34 | 7.62 | 0.3562 | 7.77 | 0.5138 |
| MD | -1.15 | -0.83 | ||
| MAD | 2.54 | 1.73 | ||
| RMSD | 3.99 | 2.30 | ||