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 | -31.39 | 0.4542 | -32.16 | -0.3202 |
| 2 | -0.35 | -0.2928 | 0.14 | 0.2043 |
| 3 | 39.87 | 2.6002 | 40.11 | 2.8416 |
| 4 | -14.67 | 4.2660 | -16.55 | 2.3924 |
| 5 | -42.16 | 6.1093 | -43.38 | 4.8945 |
| 6 | -36.33 | 8.7332 | -41.20 | 3.8614 |
| 7 | -24.06 | 0.3445 | -24.80 | -0.4006 |
| 8 | 39.46 | -0.9438 | 38.76 | -1.6388 |
| 9 | -13.99 | 0.6056 | -16.11 | -1.5147 |
| 10 | 16.81 | -1.9887 | 14.81 | -3.9929 |
| 11 | -24.23 | 6.5703 | -28.91 | 1.8910 |
| 12 | 14.08 | -3.5169 | 13.00 | -4.5981 |
| MD | 1.91 | 0.30 | ||
| MAD | 3.04 | 2.38 | ||
| RMSD | 4.08 | 2.87 | ||