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.
| CAM-B3LYP | CAM-B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.90 | -0.2667 | 3.53 | 0.3627 |
| 2 | 5.45 | 0.4341 | 5.96 | 0.9410 |
| 3 | 19.60 | 0.7955 | 21.15 | 2.3542 |
| 4 | 15.82 | -0.2978 | 17.58 | 1.4569 |
| 5 | 19.79 | -0.8993 | 22.14 | 1.4522 |
| 6 | 15.37 | -1.6270 | 18.11 | 1.1135 |
| 7 | 14.60 | -2.1441 | 17.56 | 0.8182 |
| 8 | -0.07 | -0.5993 | 0.52 | -0.0098 |
| 9 | 0.27 | -1.2262 | 1.70 | 0.2045 |
| 10 | -0.05 | -1.5038 | 1.55 | 0.1006 |
| 11 | -2.22 | -4.8406 | 1.93 | -0.6861 |
| 12 | -0.74 | -4.9421 | 3.50 | -0.6971 |
| 13 | 3.59 | -6.1541 | 9.80 | 0.0617 |
| 14 | -2.66 | -7.2541 | 3.22 | -1.3659 |
| 15 | 2.34 | -9.3239 | 10.86 | -0.8013 |
| 16 | 1.04 | -0.4712 | 1.77 | 0.2564 |
| 17 | 2.28 | -1.0121 | 3.84 | 0.5541 |
| 18 | 0.98 | -1.3408 | 2.62 | 0.2982 |
| 19 | 3.05 | -1.5041 | 4.98 | 0.4278 |
| 20 | 0.14 | -2.5718 | 2.79 | 0.0793 |
| 21 | 1.98 | -3.6433 | 5.46 | -0.1639 |
| 22 | 4.60 | -2.4914 | 7.62 | 0.5251 |
| MD | -2.40 | 0.33 | ||
| MAD | 2.52 | 0.67 | ||
| RMSD | 3.50 | 0.88 | ||