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.
| BP86 | BP86-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 7.35 | -10.7860 | 6.93 | -11.2072 |
| 2 | 55.97 | -27.2463 | 55.40 | -27.8202 |
| 3 | 25.80 | -16.3842 | 25.69 | -16.4872 |
| 4 | 25.80 | -16.3842 | 25.69 | -16.4872 |
| 5 | 7.11 | -10.8880 | 7.02 | -10.9776 |
| 6 | 7.11 | -10.8880 | 7.02 | -10.9776 |
| 7 | 15.75 | -14.6343 | 15.13 | -15.2503 |
| 8 | 42.99 | -14.0307 | 41.89 | -15.1285 |
| 9 | -11.17 | -13.4423 | -11.38 | -13.6454 |
| 10 | 82.20 | -23.9808 | 81.99 | -24.1869 |
| 11 | -4.52 | -11.9535 | -6.02 | -13.4518 |
| 12 | 42.19 | -17.9758 | 41.17 | -18.9971 |
| 13 | -9.55 | -9.2097 | -10.60 | -10.2631 |
| 14 | -9.55 | -9.2097 | -10.60 | -10.2631 |
| 15 | 5.92 | -7.4619 | 6.25 | -7.1306 |
| 16 | 5.92 | -7.4619 | 6.25 | -7.1306 |
| 17 | -4.35 | -7.4454 | -6.05 | -9.1531 |
| 18 | -4.35 | -7.4454 | -6.05 | -9.1531 |
| 19 | 6.05 | -7.5564 | 6.11 | -7.5038 |
| 20 | 6.05 | -7.5564 | 6.11 | -7.5038 |
| 21 | -21.32 | -8.7813 | -22.69 | -10.1510 |
| 22 | 13.40 | -6.7083 | 11.93 | -8.1842 |
| 23 | -2.02 | -4.9106 | -1.93 | -4.8192 |
| 24 | 21.87 | -7.7505 | 22.02 | -7.5950 |
| 25 | -12.46 | -9.6837 | -13.84 | -11.0584 |
| 26 | 8.01 | -9.3164 | 6.84 | -10.4870 |
| 27 | 1.81 | -9.1459 | 1.79 | -9.1709 |
| 28 | 42.94 | -4.2575 | 42.53 | -4.6741 |
| 29 | 2.56 | -12.1346 | 2.44 | -12.2542 |
| 30 | 9.22 | -1.4957 | 9.13 | -1.5873 |
| 31 | -4.09 | -7.2627 | -4.56 | -7.7280 |
| 32 | 24.71 | 2.0271 | 24.37 | 1.6881 |
| 33 | -2.68 | -4.4009 | -3.43 | -5.1495 |
| 34 | 40.86 | -0.8899 | 40.44 | -1.3128 |
| 35 | 2.99 | -3.8627 | 0.62 | -6.2349 |
| 36 | 28.66 | -4.3076 | 28.26 | -4.7132 |
| 37 | 45.72 | -2.4437 | 45.81 | -2.3528 |
| 38 | 30.98 | -2.1315 | 31.05 | -2.0616 |
| 39 | -3.12 | -8.8161 | -3.30 | -9.0011 |
| 40 | 0.24 | -8.4566 | 0.06 | -8.6432 |
| 41 | -4.65 | -9.7503 | -4.99 | -10.0858 |
| 42 | 9.79 | -11.4086 | 9.46 | -11.7392 |
| 43 | 5.59 | -6.5076 | 4.95 | -7.1537 |
| 44 | 5.83 | -9.4684 | 5.21 | -10.0875 |
| 45 | -4.01 | -10.7123 | -5.07 | -11.7683 |
| 46 | 10.19 | -9.4099 | 9.11 | -10.4879 |
| 47 | 0.85 | -8.7471 | 0.80 | -8.8011 |
| 48 | 0.85 | -8.7471 | 0.80 | -8.8011 |
| 49 | -10.46 | -13.6636 | -11.50 | -14.6983 |
| 50 | 0.51 | -12.1854 | -0.53 | -13.2328 |
| 51 | -4.32 | -6.0240 | -5.59 | -7.2854 |
| 52 | -0.73 | -8.6253 | -1.96 | -9.8613 |
| 53 | -7.25 | -10.6547 | -8.59 | -11.9883 |
| 54 | 12.15 | -7.7538 | 10.43 | -9.4678 |
| 55 | -11.13 | -12.9344 | -11.46 | -13.2639 |
| 56 | 20.98 | -12.4171 | 20.65 | -12.7463 |
| 57 | 1.10 | -12.6007 | 0.32 | -13.3825 |
| 58 | 0.80 | -7.2988 | -0.01 | -8.1072 |
| 59 | -4.41 | -7.5087 | -4.82 | -7.9165 |
| 60 | 20.32 | -2.8792 | 19.80 | -3.3993 |
| 61 | 0.24 | -10.4622 | 0.01 | -10.6863 |
| 62 | 0.30 | -12.8034 | 0.07 | -13.0278 |
| 63 | -3.85 | -7.3534 | -4.31 | -7.8113 |
| 64 | 11.73 | -5.5728 | 11.24 | -6.0649 |
| 65 | -8.71 | -18.5090 | -8.87 | -18.6686 |
| 66 | -5.41 | -15.8084 | -5.57 | -15.9692 |
| 67 | 1.99 | -6.0081 | 0.93 | -7.0708 |
| 68 | 12.02 | -10.3819 | 10.97 | -11.4254 |
| 69 | 4.33 | -3.1746 | 2.61 | -4.8904 |
| 70 | 9.15 | -9.1470 | 7.81 | -10.4851 |
| 71 | 3.13 | -7.2683 | 1.54 | -8.8609 |
| 72 | 11.55 | -5.8456 | 9.59 | -7.8059 |
| 73 | 5.93 | -8.5724 | 4.66 | -9.8379 |
| 74 | 9.15 | -8.6482 | 7.88 | -9.9230 |
| 75 | 31.94 | -6.4596 | 31.67 | -6.7327 |
| 76 | 31.94 | -6.4596 | 31.67 | -6.7327 |
| MD | -9.19 | -9.85 | ||
| MAD | 9.24 | 9.89 | ||
| RMSD | 10.34 | 10.92 | ||