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.
| BLYP | BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 28.85 | -6.4863 | 28.78 | -6.5620 |
| 2 | 29.14 | -1.7760 | 28.23 | -2.6911 |
| 3 | 26.23 | -2.0728 | 26.15 | -2.1513 |
| 4 | 35.77 | -3.7901 | 35.44 | -4.1176 |
| 5 | 26.24 | -1.9365 | 26.59 | -1.5900 |
| 6 | 31.84 | -3.8034 | 29.80 | -5.8413 |
| 7 | 24.88 | 2.7404 | 18.93 | -3.2140 |
| 8 | 23.56 | 5.2950 | 17.19 | -1.0658 |
| 9 | 23.19 | 13.3893 | 13.91 | 4.1059 |
| 10 | 14.88 | -8.6680 | 14.69 | -8.8636 |
| 11 | 25.47 | -0.8308 | 22.55 | -3.7539 |
| 12 | 19.90 | 1.8022 | 16.74 | -1.3643 |
| 13 | 16.53 | 4.3279 | 12.68 | 0.4796 |
| 14 | 12.29 | 1.1949 | 8.71 | -2.3938 |
| 15 | 9.11 | 3.8058 | 5.38 | 0.0813 |
| 16 | 8.85 | 4.8468 | 4.74 | 0.7373 |
| 17 | 15.66 | 4.1582 | 11.15 | -0.3503 |
| 18 | 10.13 | 6.1335 | 5.18 | 1.1832 |
| 19 | 5.10 | 6.5003 | 0.02 | 1.4180 |
| 20 | 23.62 | 8.6411 | 17.30 | 2.3198 |
| 21 | 22.35 | 8.8162 | 16.11 | 2.5789 |
| 22 | 29.45 | 9.6441 | 23.94 | 4.1365 |
| 23 | 35.60 | 10.2440 | 29.62 | 4.2673 |
| 24 | 28.35 | 10.2520 | 22.43 | 4.3242 |
| 25 | 28.24 | 10.0488 | 21.71 | 3.5173 |
| 26 | 38.79 | 10.7144 | 32.48 | 4.4104 |
| MD | 3.58 | -0.40 | ||
| MAD | 5.84 | 2.98 | ||
| RMSD | 6.80 | 3.61 | ||