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.
| BPBE | BPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.69 | -8.1151 | 8.02 | -1.7885 |
| 2 | 3.38 | -6.2753 | 8.20 | -1.4585 |
| 3 | 2.46 | -8.9058 | 9.21 | -2.1612 |
| 4 | 2.33 | -6.7116 | 7.50 | -1.5396 |
| 5 | 4.05 | -4.6608 | 7.64 | -1.0697 |
| 6 | 5.02 | -5.8875 | 9.56 | -1.3451 |
| 7 | 3.65 | -9.4049 | 11.01 | -2.0353 |
| 8 | 4.36 | -7.5285 | 10.17 | -1.7245 |
| 9 | 3.26 | -10.2683 | 11.11 | -2.4177 |
| 10 | 1.51 | -9.9229 | 9.31 | -2.1222 |
| 11 | 0.61 | -12.3646 | 9.98 | -2.9895 |
| 12 | 1.24 | -11.5333 | 10.36 | -2.4118 |
| 13 | 3.24 | -7.9889 | 9.42 | -1.8053 |
| 14 | 1.86 | -8.2990 | 8.37 | -1.7899 |
| 15 | -2.31 | -17.3600 | 10.88 | -4.1739 |
| 16 | 1.12 | -1.2565 | 1.57 | -0.8135 |
| 17 | 6.69 | -3.9816 | 9.31 | -1.3645 |
| 18 | 3.06 | -3.2905 | 5.14 | -1.2144 |
| 19 | 8.47 | -6.4089 | 12.95 | -1.9292 |
| 20 | 3.21 | -7.4360 | 8.39 | -2.2565 |
| 21 | 4.74 | -5.3666 | 8.47 | -1.6386 |
| 22 | 2.35 | -6.7810 | 7.28 | -1.8546 |
| 23 | 4.60 | -5.8819 | 8.84 | -1.6394 |
| 24 | 4.41 | -5.4090 | 8.15 | -1.6653 |
| 25 | 7.60 | -11.7045 | 16.01 | -3.2929 |
| 26 | -2.53 | -12.2046 | 6.51 | -3.1552 |
| 27 | 5.16 | -10.0326 | 12.50 | -2.6870 |
| 28 | 15.04 | -11.0124 | 22.73 | -3.3247 |
| 29 | 11.59 | -11.8577 | 20.22 | -3.2291 |
| 30 | 12.95 | -15.0142 | 24.00 | -3.9636 |
| 31 | 12.15 | -13.2627 | 22.05 | -3.3625 |
| 32 | 16.69 | -10.8678 | 22.45 | -5.1145 |
| 33 | 21.32 | -18.2367 | 32.82 | -6.7426 |
| 34 | 13.33 | -19.0919 | 25.36 | -7.0590 |
| 35 | 26.12 | -25.3181 | 43.51 | -7.9343 |
| 36 | 28.97 | -18.0909 | 38.51 | -8.5459 |
| MD | -9.94 | -2.88 | ||
| MAD | 9.94 | 2.88 | ||
| RMSD | 11.12 | 3.46 | ||