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 | 12.99 | -5.1549 | 12.75 | -5.3903 |
| 2 | 76.77 | -6.4482 | 76.44 | -6.7847 |
| 3 | 34.46 | -7.7156 | 34.40 | -7.7804 |
| 4 | 34.46 | -7.7156 | 34.40 | -7.7804 |
| 5 | 14.51 | -3.4907 | 14.47 | -3.5324 |
| 6 | 14.51 | -3.4907 | 14.47 | -3.5324 |
| 7 | 25.65 | -4.7347 | 25.28 | -5.0980 |
| 8 | 51.20 | -5.8236 | 50.52 | -6.5042 |
| 9 | -5.01 | -7.2758 | -5.12 | -7.3914 |
| 10 | 97.86 | -8.3180 | 97.74 | -8.4357 |
| 11 | 3.58 | -3.8513 | 2.68 | -4.7460 |
| 12 | 56.59 | -3.5809 | 56.01 | -4.1614 |
| 13 | -4.67 | -4.3289 | -5.35 | -5.0122 |
| 14 | -4.67 | -4.3289 | -5.35 | -5.0122 |
| 15 | 11.34 | -2.0406 | 11.49 | -1.8860 |
| 16 | 11.34 | -2.0406 | 11.49 | -1.8860 |
| 17 | 1.93 | -1.1741 | 0.83 | -2.2696 |
| 18 | 1.93 | -1.1741 | 0.83 | -2.2696 |
| 19 | 12.39 | -1.2247 | 12.34 | -1.2681 |
| 20 | 12.39 | -1.2247 | 12.34 | -1.2681 |
| 21 | -16.54 | -3.9977 | -17.42 | -4.8772 |
| 22 | 20.53 | 0.4247 | 19.58 | -0.5284 |
| 23 | 1.56 | -1.3262 | 1.58 | -1.3052 |
| 24 | 29.90 | 0.2814 | 29.91 | 0.2890 |
| 25 | -7.03 | -4.2496 | -7.90 | -5.1189 |
| 26 | 14.74 | -2.5874 | 13.98 | -3.3495 |
| 27 | 8.47 | -2.4907 | 8.42 | -2.5446 |
| 28 | 48.92 | 1.7204 | 48.61 | 1.4093 |
| 29 | 8.97 | -5.7199 | 8.89 | -5.7979 |
| 30 | 11.80 | 1.0769 | 11.74 | 1.0172 |
| 31 | 0.10 | -3.0697 | -0.18 | -3.3459 |
| 32 | 24.56 | 1.8812 | 24.37 | 1.6883 |
| 33 | 0.20 | -1.5182 | -0.25 | -1.9713 |
| 34 | 43.52 | 1.7687 | 43.24 | 1.4907 |
| 35 | 6.68 | -0.1686 | 5.31 | -1.5392 |
| 36 | 33.16 | 0.1914 | 32.91 | -0.0630 |
| 37 | 47.18 | -0.9809 | 47.24 | -0.9217 |
| 38 | 34.02 | 0.9103 | 34.07 | 0.9562 |
| 39 | 0.97 | -4.7347 | 0.84 | -4.8577 |
| 40 | 5.05 | -3.6474 | 4.93 | -3.7715 |
| 41 | 1.11 | -3.9948 | 0.89 | -4.2095 |
| 42 | 15.35 | -5.8493 | 15.14 | -6.0608 |
| 43 | 8.96 | -3.1408 | 8.61 | -3.4891 |
| 44 | 11.15 | -4.1511 | 10.82 | -4.4821 |
| 45 | 3.31 | -3.3950 | 2.73 | -3.9652 |
| 46 | 15.36 | -4.2391 | 14.78 | -4.8236 |
| 47 | 4.90 | -4.7020 | 4.86 | -4.7368 |
| 48 | 4.90 | -4.7020 | 4.86 | -4.7368 |
| 49 | -0.02 | -3.2223 | -0.61 | -3.8091 |
| 50 | 9.41 | -3.2892 | 8.82 | -3.8841 |
| 51 | -0.23 | -1.9336 | -0.94 | -2.6351 |
| 52 | 6.04 | -1.8568 | 5.36 | -2.5419 |
| 53 | 0.55 | -2.8541 | -0.21 | -3.6057 |
| 54 | 17.06 | -2.8427 | 16.08 | -3.8230 |
| 55 | -4.83 | -6.6313 | -5.04 | -6.8444 |
| 56 | 25.85 | -7.5513 | 25.64 | -7.7642 |
| 57 | 8.74 | -4.9633 | 8.32 | -5.3766 |
| 58 | 5.55 | -2.5543 | 5.12 | -2.9848 |
| 59 | 0.16 | -2.9383 | -0.06 | -3.1592 |
| 60 | 22.97 | -0.2290 | 22.68 | -0.5219 |
| 61 | 5.65 | -5.0512 | 5.50 | -5.1985 |
| 62 | 6.65 | -6.4498 | 6.50 | -6.5974 |
| 63 | 0.71 | -2.7922 | 0.43 | -3.0657 |
| 64 | 15.92 | -1.3839 | 15.62 | -1.6794 |
| 65 | 4.56 | -5.2396 | 4.45 | -5.3463 |
| 66 | 7.65 | -2.7538 | 7.54 | -2.8612 |
| 67 | 7.27 | -0.7273 | 6.69 | -1.3065 |
| 68 | 18.61 | -3.7922 | 18.04 | -4.3590 |
| 69 | 9.22 | 1.7179 | 8.26 | 0.7580 |
| 70 | 16.10 | -2.2026 | 15.36 | -2.9355 |
| 71 | 9.87 | -0.5275 | 8.98 | -1.4209 |
| 72 | 16.95 | -0.4493 | 15.84 | -1.5633 |
| 73 | 12.33 | -2.1668 | 11.64 | -2.8575 |
| 74 | 14.96 | -2.8441 | 14.26 | -3.5408 |
| 75 | 40.62 | 2.2202 | 40.53 | 2.1315 |
| 76 | 40.62 | 2.2202 | 40.53 | 2.1315 |
| MD | -2.85 | -3.24 | ||
| MAD | 3.23 | 3.55 | ||
| RMSD | 3.81 | 4.10 | ||