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 | -0.97 | -0.0054 | 0.36 | 1.3227 |
| 2 | -3.92 | -1.8860 | -4.28 | -2.2469 |
| 3 | 0.27 | 2.8246 | 1.02 | 3.5671 |
| 4 | -7.53 | -3.6538 | -7.11 | -3.2346 |
| 5 | -9.96 | -2.9476 | -10.03 | -3.0230 |
| 6 | -13.00 | -3.0360 | -12.95 | -2.9857 |
| 7 | -24.08 | -3.9525 | -25.16 | -5.0303 |
| 8 | -31.92 | -6.5538 | -32.37 | -7.0042 |
| 9 | -30.94 | -4.5228 | -30.94 | -4.5161 |
| 10 | -29.41 | -2.5614 | -29.82 | -2.9657 |
| 11 | -19.97 | 6.3578 | -19.21 | 7.1193 |
| 12 | -30.63 | -1.4043 | -30.94 | -1.7140 |
| 13 | -32.07 | 0.6625 | -33.22 | -0.4939 |
| 14 | -41.06 | -7.1484 | -41.49 | -7.5815 |
| 15 | -45.88 | -7.0052 | -45.91 | -7.0386 |
| 16 | -45.84 | 1.2407 | -46.54 | 0.5427 |
| 17 | -51.82 | -3.3984 | -52.04 | -3.6185 |
| 18 | -66.06 | -5.5921 | -65.97 | -5.4951 |
| 19 | -69.30 | -4.5237 | -69.37 | -4.5942 |
| 20 | -65.73 | 2.9920 | -65.64 | 3.0758 |
| 21 | -78.21 | 2.5257 | -78.12 | 2.6228 |
| 22 | -110.57 | -1.5059 | -111.30 | -2.2427 |
| 23 | -133.68 | 0.6070 | -133.68 | 0.6089 |
| 24 | -157.20 | -5.6316 | -158.94 | -7.3682 |
| 25 | -218.37 | -5.6680 | -218.35 | -5.6459 |
| MD | -2.15 | -2.32 | ||
| MAD | 3.53 | 3.83 | ||
| RMSD | 4.09 | 4.40 | ||