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.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 13.56 | -4.5826 | 13.15 | -4.9906 |
| 2 | 69.52 | -13.7018 | 68.95 | -14.2651 |
| 3 | 34.31 | -7.8742 | 34.20 | -7.9768 |
| 4 | 34.31 | -7.8742 | 34.20 | -7.9768 |
| 5 | 13.15 | -4.8514 | 13.06 | -4.9367 |
| 6 | 13.15 | -4.8514 | 13.06 | -4.9367 |
| 7 | 24.58 | -5.8007 | 23.97 | -6.4081 |
| 8 | 50.72 | -6.3037 | 49.62 | -7.3998 |
| 9 | -4.72 | -6.9870 | -4.92 | -7.1894 |
| 10 | 96.86 | -9.3237 | 96.65 | -9.5293 |
| 11 | 1.79 | -5.6435 | 0.31 | -7.1171 |
| 12 | 52.32 | -7.8537 | 51.33 | -8.8435 |
| 13 | -3.91 | -3.5735 | -4.98 | -4.6360 |
| 14 | -3.91 | -3.5735 | -4.98 | -4.6360 |
| 15 | 10.21 | -3.1662 | 10.52 | -2.8649 |
| 16 | 10.21 | -3.1662 | 10.52 | -2.8649 |
| 17 | 0.31 | -2.7873 | -1.41 | -4.5117 |
| 18 | 0.31 | -2.7873 | -1.41 | -4.5117 |
| 19 | 9.93 | -3.6765 | 9.94 | -3.6675 |
| 20 | 9.93 | -3.6765 | 9.94 | -3.6675 |
| 21 | -16.65 | -4.1108 | -18.03 | -5.4898 |
| 22 | 19.46 | -0.6458 | 17.98 | -2.1347 |
| 23 | 0.40 | -2.4935 | 0.47 | -2.4243 |
| 24 | 27.52 | -2.0985 | 27.63 | -1.9882 |
| 25 | -7.02 | -4.2351 | -8.39 | -5.6098 |
| 26 | 14.80 | -2.5347 | 13.61 | -3.7153 |
| 27 | 6.45 | -4.5089 | 6.41 | -4.5491 |
| 28 | 47.97 | 0.7676 | 47.53 | 0.3348 |
| 29 | 8.13 | -6.5639 | 8.01 | -6.6847 |
| 30 | 11.25 | 0.5316 | 11.16 | 0.4391 |
| 31 | 0.03 | -3.1420 | -0.43 | -3.5982 |
| 32 | 25.35 | 2.6740 | 25.03 | 2.3460 |
| 33 | 0.63 | -1.0919 | -0.12 | -1.8364 |
| 34 | 43.77 | 2.0207 | 43.34 | 1.5890 |
| 35 | 5.53 | -1.3202 | 3.20 | -3.6461 |
| 36 | 32.57 | -0.4028 | 32.16 | -0.8100 |
| 37 | 46.79 | -1.3693 | 46.88 | -1.2776 |
| 38 | 32.82 | -0.2894 | 32.89 | -0.2186 |
| 39 | 1.61 | -4.0941 | 1.42 | -4.2825 |
| 40 | 3.45 | -5.2500 | 3.26 | -5.4399 |
| 41 | 0.84 | -4.2601 | 0.50 | -4.5966 |
| 42 | 15.75 | -5.4542 | 15.41 | -5.7857 |
| 43 | 8.29 | -3.8076 | 7.67 | -4.4276 |
| 44 | 10.90 | -4.3994 | 10.31 | -4.9923 |
| 45 | 2.27 | -4.4266 | 1.24 | -5.4572 |
| 46 | 14.57 | -5.0290 | 13.52 | -6.0816 |
| 47 | 5.29 | -4.3138 | 5.23 | -4.3682 |
| 48 | 5.29 | -4.3138 | 5.23 | -4.3682 |
| 49 | -2.15 | -5.3490 | -3.16 | -6.3552 |
| 50 | 7.48 | -5.2157 | 6.47 | -6.2347 |
| 51 | -1.25 | -2.9514 | -2.48 | -4.1830 |
| 52 | 3.20 | -4.6990 | 1.99 | -5.9051 |
| 53 | -0.58 | -3.9783 | -1.89 | -5.2850 |
| 54 | 16.39 | -3.5079 | 14.71 | -5.1884 |
| 55 | -4.42 | -6.2207 | -4.75 | -6.5526 |
| 56 | 26.49 | -6.9093 | 26.16 | -7.2409 |
| 57 | 8.02 | -5.6848 | 7.25 | -6.4457 |
| 58 | 4.68 | -3.4242 | 3.89 | -4.2119 |
| 59 | -0.01 | -3.1062 | -0.41 | -3.5057 |
| 60 | 22.25 | -0.9460 | 21.74 | -1.4581 |
| 61 | 5.84 | -4.8621 | 5.61 | -5.0891 |
| 62 | 6.57 | -6.5309 | 6.34 | -6.7583 |
| 63 | 0.63 | -2.8651 | 0.18 | -3.3186 |
| 64 | 14.22 | -3.0809 | 13.73 | -3.5687 |
| 65 | 2.20 | -7.5957 | 2.04 | -7.7585 |
| 66 | 3.32 | -7.0828 | 3.15 | -7.2468 |
| 67 | 5.82 | -2.1825 | 4.79 | -3.2117 |
| 68 | 17.30 | -5.1036 | 16.29 | -6.1135 |
| 69 | 7.89 | 0.3853 | 6.22 | -1.2828 |
| 70 | 14.69 | -3.6086 | 13.39 | -4.9056 |
| 71 | 8.23 | -2.1715 | 6.68 | -3.7200 |
| 72 | 15.57 | -1.8343 | 13.66 | -3.7439 |
| 73 | 10.75 | -3.7470 | 9.53 | -4.9740 |
| 74 | 13.42 | -4.3826 | 12.18 | -5.6190 |
| 75 | 36.04 | -2.3637 | 35.78 | -2.6240 |
| 76 | 36.04 | -2.3637 | 35.78 | -2.6240 |
| MD | -3.92 | -4.57 | ||
| MAD | 4.08 | 4.69 | ||
| RMSD | 4.68 | 5.23 | ||