All results were obtained with the aug-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 | 30.65 | 1.4543 | 30.65 | 1.4543 |
| 2 | 37.93 | 4.2291 | 37.93 | 4.2291 |
| 3 | 81.33 | 2.9320 | 81.33 | 2.9320 |
| 4 | 29.39 | -2.7057 | 29.39 | -2.7057 |
| 5 | 20.45 | 3.1450 | 20.45 | 3.1450 |
| 6 | 49.70 | 1.7021 | 49.70 | 1.7021 |
| 7 | 84.07 | 0.5697 | 84.07 | 0.5697 |
| 8 | 30.34 | 2.4423 | 30.34 | 2.4424 |
| 9 | 14.97 | 1.5725 | 14.95 | 1.5548 |
| 10 | -0.76 | -1.9627 | -0.78 | -1.9813 |
| 11 | 9.88 | 1.5820 | 9.88 | 1.5820 |
| 12 | 15.85 | -0.9512 | 15.85 | -0.9517 |
| 13 | 41.72 | 0.0187 | 41.72 | 0.0187 |
| 14 | 27.93 | -1.3667 | 27.93 | -1.3665 |
| 15 | 25.84 | 0.7408 | 25.85 | 0.7479 |
| 16 | 30.18 | -1.2173 | 30.15 | -1.2500 |
| 17 | 23.92 | 0.4198 | 23.92 | 0.4198 |
| 18 | 27.38 | -1.4182 | 27.38 | -1.4158 |
| 19 | 52.63 | -1.5728 | 52.63 | -1.5728 |
| 20 | 10.83 | 1.3270 | 10.83 | 1.3276 |
| 21 | 6.69 | 6.8944 | 6.69 | 6.8949 |
| 22 | 96.06 | 6.5585 | 96.06 | 6.5586 |
| 23 | 27.73 | 2.8311 | 27.73 | 2.8317 |
| 24 | 37.93 | -0.0736 | 37.93 | -0.0706 |
| 25 | 61.90 | 7.1985 | 62.01 | 7.3101 |
| MD | 1.37 | 1.38 | ||
| MAD | 2.28 | 2.28 | ||
| RMSD | 3.00 | 3.01 | ||