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.
| B1B95 | B1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 15.78 | -2.3598 | 15.44 | -2.7046 |
| 2 | 72.85 | -10.3651 | 72.36 | -10.8636 |
| 3 | 37.36 | -4.8226 | 37.26 | -4.9206 |
| 4 | 37.36 | -4.8226 | 37.26 | -4.9206 |
| 5 | 15.74 | -2.2565 | 15.69 | -2.3096 |
| 6 | 15.74 | -2.2565 | 15.69 | -2.3096 |
| 7 | 27.80 | -2.5833 | 27.31 | -3.0732 |
| 8 | 51.25 | -5.7749 | 50.27 | -6.7471 |
| 9 | -2.60 | -4.8710 | -2.73 | -5.0006 |
| 10 | 99.84 | -6.3376 | 99.71 | -6.4704 |
| 11 | 2.66 | -4.7681 | 1.46 | -5.9666 |
| 12 | 54.99 | -5.1802 | 54.27 | -5.9012 |
| 13 | -2.78 | -2.4436 | -3.79 | -3.4475 |
| 14 | -2.78 | -2.4436 | -3.79 | -3.4475 |
| 15 | 11.77 | -1.6129 | 11.99 | -1.3883 |
| 16 | 11.77 | -1.6129 | 11.99 | -1.3883 |
| 17 | 1.65 | -1.4483 | 0.05 | -3.0539 |
| 18 | 1.65 | -1.4483 | 0.05 | -3.0539 |
| 19 | 11.43 | -2.1781 | 11.33 | -2.2767 |
| 20 | 11.43 | -2.1781 | 11.33 | -2.2767 |
| 21 | -15.66 | -3.1225 | -16.95 | -4.4108 |
| 22 | 21.03 | 0.9227 | 19.63 | -0.4782 |
| 23 | 1.42 | -1.4668 | 1.44 | -1.4464 |
| 24 | 29.46 | -0.1629 | 29.45 | -0.1687 |
| 25 | -5.76 | -2.9784 | -7.02 | -4.2431 |
| 26 | 16.00 | -1.3298 | 14.89 | -2.4399 |
| 27 | 8.26 | -2.7014 | 8.12 | -2.8402 |
| 28 | 48.15 | 0.9550 | 47.63 | 0.4325 |
| 29 | 10.80 | -3.8859 | 10.69 | -4.0042 |
| 30 | 11.40 | 0.6762 | 11.31 | 0.5856 |
| 31 | 1.70 | -1.4735 | 1.28 | -1.8859 |
| 32 | 24.33 | 1.6541 | 24.05 | 1.3684 |
| 33 | 1.80 | 0.0771 | 1.16 | -0.5594 |
| 34 | 42.00 | 0.2550 | 41.62 | -0.1295 |
| 35 | 5.62 | -1.2313 | 3.74 | -3.1085 |
| 36 | 32.22 | -0.7499 | 31.90 | -1.0729 |
| 37 | 46.23 | -1.9312 | 46.32 | -1.8414 |
| 38 | 32.74 | -0.3738 | 32.81 | -0.3039 |
| 39 | 3.27 | -2.4328 | 3.08 | -2.6200 |
| 40 | 4.18 | -4.5199 | 3.99 | -4.7087 |
| 41 | 1.98 | -3.1199 | 1.65 | -3.4451 |
| 42 | 17.80 | -3.3977 | 17.48 | -3.7180 |
| 43 | 8.62 | -3.4838 | 8.11 | -3.9893 |
| 44 | 13.24 | -2.0552 | 12.77 | -2.5343 |
| 45 | 3.55 | -3.1477 | 2.79 | -3.9091 |
| 46 | 14.75 | -4.8541 | 13.96 | -5.6370 |
| 47 | 7.57 | -2.0260 | 7.52 | -2.0788 |
| 48 | 7.57 | -2.0260 | 7.52 | -2.0788 |
| 49 | -0.20 | -3.3957 | -1.06 | -4.2557 |
| 50 | 8.95 | -3.7526 | 8.07 | -4.6250 |
| 51 | -0.96 | -2.6591 | -1.97 | -3.6693 |
| 52 | 4.58 | -3.3176 | 3.60 | -4.3030 |
| 53 | 0.65 | -2.7490 | -0.29 | -3.6887 |
| 54 | 16.67 | -3.2254 | 15.40 | -4.5032 |
| 55 | -3.42 | -5.2161 | -3.74 | -5.5393 |
| 56 | 28.02 | -5.3754 | 27.70 | -5.6982 |
| 57 | 10.72 | -2.9848 | 10.15 | -3.5522 |
| 58 | 4.14 | -3.9551 | 3.55 | -4.5485 |
| 59 | 1.67 | -1.4313 | 1.37 | -1.7307 |
| 60 | 22.46 | -0.7388 | 22.05 | -1.1473 |
| 61 | 7.13 | -3.5748 | 6.90 | -3.7987 |
| 62 | 9.07 | -4.0331 | 8.84 | -4.2573 |
| 63 | 2.48 | -1.0249 | 2.07 | -1.4289 |
| 64 | 14.81 | -2.4855 | 14.38 | -2.9229 |
| 65 | 5.04 | -4.7614 | 4.88 | -4.9238 |
| 66 | 4.01 | -6.3902 | 3.85 | -6.5538 |
| 67 | 5.44 | -2.5634 | 4.64 | -3.3648 |
| 68 | 19.74 | -2.6568 | 18.96 | -3.4393 |
| 69 | 7.62 | 0.1175 | 6.33 | -1.1740 |
| 70 | 17.09 | -1.2058 | 16.14 | -2.1620 |
| 71 | 9.19 | -1.2128 | 8.06 | -2.3419 |
| 72 | 16.07 | -1.3324 | 14.61 | -2.7871 |
| 73 | 11.76 | -2.7443 | 10.83 | -3.6704 |
| 74 | 13.81 | -3.9938 | 12.87 | -4.9290 |
| 75 | 37.22 | -1.1788 | 37.10 | -1.2985 |
| 76 | 37.22 | -1.1788 | 37.10 | -1.2985 |
| MD | -2.61 | -3.16 | ||
| MAD | 2.74 | 3.23 | ||
| RMSD | 3.26 | 3.73 | ||