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 | -2.91 | -4.5308 | -2.87 | -4.4906 |
| 2 | 24.61 | 2.7312 | 24.47 | 2.5942 |
| 3 | 10.90 | 3.7004 | 10.94 | 3.7403 |
| 4 | 1.27 | 0.2773 | 1.06 | 0.0737 |
| 5 | 0.15 | -0.7767 | 0.76 | -0.1700 |
| 6 | 3.27 | 0.6487 | 2.76 | 0.1415 |
| 7 | 17.67 | 6.5239 | 17.35 | 6.2039 |
| 8 | 18.34 | -4.5603 | 18.84 | -4.0625 |
| 9 | 8.69 | 1.7526 | 8.25 | 1.3118 |
| 10 | 0.45 | -3.1276 | 2.43 | -1.1485 |
| 11 | -9.07 | -10.9795 | -2.50 | -4.4112 |
| 12 | 58.71 | 11.7557 | 57.54 | 10.5890 |
| 13 | 38.00 | 1.9615 | 36.88 | 0.8399 |
| 14 | 24.15 | -0.0487 | 24.01 | -0.1875 |
| 15 | 7.16 | -0.1004 | 7.47 | 0.2106 |
| 16 | 14.20 | 3.3908 | 14.19 | 3.3794 |
| 17 | 24.60 | -2.3816 | 25.54 | -1.4440 |
| 18 | 10.67 | -0.4863 | 10.33 | -0.8294 |
| 19 | 3.58 | -1.0184 | 3.61 | -0.9863 |
| 20 | 17.37 | -2.8581 | 17.26 | -2.9725 |
| 21 | 1.18 | 0.2395 | 0.97 | 0.0335 |
| 22 | 3.50 | 0.2671 | 3.63 | 0.3978 |
| 23 | 4.37 | -0.8948 | 4.62 | -0.6439 |
| 24 | 10.10 | -2.4205 | 10.32 | -2.1979 |
| 25 | 28.63 | 2.1410 | 28.78 | 2.2882 |
| 26 | 14.99 | -3.1722 | 14.83 | -3.3251 |
| 27 | 55.79 | -8.3806 | 56.71 | -7.4599 |
| 28 | 34.98 | 3.7643 | 35.03 | 3.8113 |
| 29 | 5.62 | -6.2762 | 5.73 | -6.1660 |
| 30 | 9.03 | -0.4705 | 8.81 | -0.6915 |
| 31 | 7.93 | -6.1212 | 8.81 | -5.2396 |
| 32 | -0.21 | -7.3113 | -0.41 | -7.5085 |
| 33 | 9.95 | 4.3338 | 8.25 | 2.6268 |
| 34 | 6.98 | -0.2847 | 6.98 | -0.2793 |
| MD | -0.67 | -0.47 | ||
| MAD | 3.23 | 2.72 | ||
| RMSD | 4.42 | 3.74 | ||