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 | -18.10 | -2.9025 | -17.38 | -2.1843 |
| 2 | -5.84 | -7.7430 | -4.56 | -6.4640 |
| 3 | 3.32 | -3.4780 | 4.45 | -2.3480 |
| 4 | -4.68 | -11.6810 | -2.93 | -9.9265 |
| 5 | -2.32 | -2.4230 | -1.22 | -1.3183 |
| 6 | -0.88 | -2.2847 | 0.05 | -1.3549 |
| 7 | -6.13 | -2.9266 | -5.04 | -1.8386 |
| 8 | -3.46 | -2.1574 | -2.56 | -1.2627 |
| 9 | -3.82 | -2.0187 | -2.94 | -1.1353 |
| 10 | -20.55 | -3.0543 | -19.85 | -2.3522 |
| 11 | -12.54 | -2.5430 | -11.87 | -1.8737 |
| 12 | -12.12 | -3.5230 | -11.69 | -3.0948 |
| 13 | -8.71 | -2.4073 | -7.97 | -1.6728 |
| 14 | -9.04 | -2.7367 | -8.32 | -2.0221 |
| 15 | -9.16 | -2.5572 | -8.44 | -1.8420 |
| 16 | -8.87 | -2.4676 | -8.16 | -1.7571 |
| 17 | -5.16 | -2.1571 | -3.99 | -0.9942 |
| 18 | -5.92 | -2.0217 | -5.24 | -1.3380 |
| 19 | -15.14 | -3.1385 | -14.36 | -2.3551 |
| 20 | 3.29 | -1.4086 | 4.32 | -0.3758 |
| 21 | -16.19 | -3.5941 | -15.08 | -2.4781 |
| 22 | -14.87 | -3.7703 | -14.09 | -2.9941 |
| 23 | -13.40 | -4.7983 | -12.47 | -3.8708 |
| 24 | -16.78 | -3.9841 | -15.21 | -2.4103 |
| 25 | -6.32 | -3.0180 | -5.39 | -2.0855 |
| 26 | -6.40 | -2.5042 | -5.27 | -1.3705 |
| 27 | -5.43 | -2.7348 | -4.05 | -1.3481 |
| 28 | -8.75 | -2.8520 | -7.72 | -1.8158 |
| 29 | -9.76 | -3.5641 | -8.59 | -2.3864 |
| 30 | -6.34 | -2.1414 | -5.43 | -1.2292 |
| 31 | -0.58 | -1.2774 | -0.33 | -1.0301 |
| 32 | -14.27 | -3.4704 | -13.46 | -2.6569 |
| 33 | -12.22 | -3.8199 | -11.47 | -3.0745 |
| 34 | 0.78 | -1.9197 | 1.62 | -1.0835 |
| 35 | -12.58 | -3.1784 | -11.84 | -2.4371 |
| 36 | -3.03 | -3.0273 | -1.86 | -1.8630 |
| 37 | -6.60 | -3.6999 | -5.22 | -2.3181 |
| 38 | -29.83 | -7.3320 | -28.71 | -6.2089 |
| 39 | -30.82 | -6.7249 | -29.25 | -5.1509 |
| 40 | -32.45 | -7.0497 | -30.98 | -5.5797 |
| 41 | -17.52 | -4.4234 | -17.01 | -3.9091 |
| 42 | -12.31 | -5.9051 | -9.19 | -2.7877 |
| 43 | -4.52 | -2.2151 | -2.94 | -0.6398 |
| MD | -3.55 | -2.52 | ||
| MAD | 3.55 | 2.52 | ||
| RMSD | 4.06 | 3.08 | ||