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 | 5.32 | 0.3084 | 5.82 | 0.8114 |
| 2 | 16.68 | 0.8763 | 18.26 | 2.4611 |
| 3 | 29.53 | 2.1317 | 31.94 | 4.5447 |
| 4 | 39.00 | 3.1044 | 42.06 | 6.1563 |
| 5 | 47.65 | 1.6521 | 53.67 | 7.6745 |
| 6 | 47.78 | 1.9796 | 53.30 | 7.5019 |
| 7 | 48.41 | 3.1095 | 52.95 | 7.6544 |
| 8 | 48.33 | 4.0261 | 51.88 | 7.5844 |
| 9 | 75.71 | 3.1126 | 84.52 | 11.9188 |
| 10 | 75.70 | 3.1022 | 84.51 | 11.9105 |
| 11 | 209.30 | 9.1999 | 231.62 | 31.5204 |
| 12 | 211.64 | -0.9569 | 240.86 | 28.2610 |
| 13 | 213.07 | -1.9305 | 241.31 | 26.3122 |
| 14 | 215.74 | -2.1555 | 243.24 | 25.3378 |
| 15 | 36.28 | 2.7823 | 36.80 | 3.3012 |
| 16 | 60.61 | 3.7083 | 61.73 | 4.8320 |
| 17 | 80.58 | 4.0797 | 82.40 | 5.9048 |
| 18 | 122.10 | 4.3030 | 128.47 | 10.6739 |
| 19 | 120.23 | 5.3329 | 124.79 | 9.8924 |
| 20 | 28.47 | 1.8737 | 28.83 | 2.2271 |
| 21 | 51.06 | 2.6629 | 51.93 | 3.5319 |
| 22 | 70.08 | 2.4802 | 71.91 | 4.3096 |
| 23 | 85.73 | 0.9329 | 89.62 | 4.8186 |
| 24 | 86.86 | 2.0636 | 91.19 | 6.3872 |
| 25 | 101.79 | 1.0898 | 108.18 | 7.4828 |
| 26 | 117.02 | 1.3198 | 124.83 | 9.1304 |
| 27 | 23.83 | -4.6728 | 25.73 | -2.7696 |
| MD | 2.06 | 9.24 | ||
| MAD | 2.78 | 9.44 | ||
| RMSD | 3.29 | 12.52 | ||