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. J. Chem. Theory Comput. 2011, 7, 291-309.
| B3LYP | B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 11.47 | -6.6651 | 11.12 | -7.0151 |
| 2 | 73.06 | -10.1572 | 72.57 | -10.6508 |
| 3 | 32.00 | -10.1800 | 31.91 | -10.2729 |
| 4 | 32.00 | -10.1800 | 31.91 | -10.2729 |
| 5 | 12.45 | -5.5501 | 12.38 | -5.6183 |
| 6 | 12.45 | -5.5501 | 12.38 | -5.6183 |
| 7 | 21.87 | -8.5122 | 21.33 | -9.0492 |
| 8 | 49.02 | -7.9987 | 48.03 | -8.9867 |
| 9 | -7.13 | -9.3980 | -7.31 | -9.5762 |
| 10 | 95.20 | -10.9845 | 95.01 | -11.1656 |
| 11 | -0.49 | -7.9160 | -1.78 | -9.2143 |
| 12 | 50.86 | -9.3128 | 50.01 | -10.1646 |
| 13 | -5.81 | -5.4662 | -6.78 | -6.4407 |
| 14 | -5.81 | -5.4662 | -6.78 | -6.4407 |
| 15 | 9.51 | -3.8739 | 9.74 | -3.6383 |
| 16 | 9.51 | -3.8739 | 9.74 | -3.6383 |
| 17 | -1.21 | -4.3080 | -2.78 | -5.8848 |
| 18 | -1.21 | -4.3080 | -2.78 | -5.8848 |
| 19 | 8.86 | -4.7480 | 8.82 | -4.7937 |
| 20 | 8.86 | -4.7480 | 8.82 | -4.7937 |
| 21 | -18.44 | -5.8954 | -19.70 | -7.1557 |
| 22 | 18.25 | -1.8604 | 16.89 | -3.2244 |
| 23 | -0.35 | -3.2384 | -0.31 | -3.2015 |
| 24 | 26.88 | -2.7437 | 26.91 | -2.7063 |
| 25 | -8.58 | -5.7982 | -9.82 | -7.0436 |
| 26 | 12.64 | -4.6890 | 11.56 | -5.7720 |
| 27 | 6.08 | -4.8784 | 6.02 | -4.9380 |
| 28 | 45.74 | -1.4643 | 45.32 | -1.8840 |
| 29 | 7.46 | -7.2277 | 7.35 | -7.3387 |
| 30 | 10.73 | 0.0097 | 10.64 | -0.0753 |
| 31 | -0.71 | -3.8808 | -1.11 | -4.2828 |
| 32 | 24.35 | 1.6723 | 24.07 | 1.3887 |
| 33 | -0.27 | -1.9943 | -0.94 | -2.6599 |
| 34 | 41.73 | -0.0171 | 41.33 | -0.4189 |
| 35 | 6.22 | -0.6349 | 4.18 | -2.6650 |
| 36 | 29.33 | -3.6400 | 28.96 | -4.0100 |
| 37 | 47.45 | -0.7123 | 47.53 | -0.6281 |
| 38 | 33.52 | 0.4051 | 33.58 | 0.4705 |
| 39 | -0.90 | -6.6006 | -1.08 | -6.7752 |
| 40 | 4.56 | -4.1433 | 4.38 | -4.3193 |
| 41 | 0.93 | -4.1730 | 0.62 | -4.4798 |
| 42 | 12.99 | -8.2113 | 12.69 | -8.5135 |
| 43 | 8.95 | -3.1535 | 8.42 | -3.6768 |
| 44 | 9.41 | -5.8860 | 8.92 | -6.3846 |
| 45 | 2.46 | -4.2395 | 1.58 | -5.1156 |
| 46 | 14.05 | -5.5453 | 13.16 | -6.4417 |
| 47 | 4.15 | -5.4455 | 4.10 | -5.4952 |
| 48 | 4.15 | -5.4455 | 4.10 | -5.4952 |
| 49 | -2.18 | -5.3771 | -3.05 | -6.2463 |
| 50 | 7.30 | -5.4020 | 6.42 | -6.2829 |
| 51 | -1.11 | -2.8078 | -2.16 | -3.8625 |
| 52 | 4.82 | -3.0830 | 3.79 | -4.1144 |
| 53 | -0.51 | -3.9063 | -1.63 | -5.0340 |
| 54 | 15.73 | -4.1693 | 14.27 | -5.6296 |
| 55 | -5.39 | -7.1861 | -5.69 | -7.4901 |
| 56 | 23.02 | -10.3825 | 22.71 | -10.6862 |
| 57 | 7.71 | -5.9867 | 7.07 | -6.6268 |
| 58 | 4.61 | -3.4928 | 3.94 | -4.1574 |
| 59 | -1.10 | -4.1997 | -1.44 | -4.5404 |
| 60 | 23.23 | 0.0285 | 22.78 | -0.4150 |
| 61 | 3.83 | -6.8699 | 3.62 | -7.0794 |
| 62 | 6.47 | -6.6313 | 6.26 | -6.8410 |
| 63 | -0.60 | -4.0984 | -1.00 | -4.4992 |
| 64 | 16.00 | -1.3024 | 15.57 | -1.7346 |
| 65 | 1.53 | -8.2674 | 1.38 | -8.4186 |
| 66 | 4.35 | -6.0488 | 4.20 | -6.2011 |
| 67 | 6.25 | -1.7522 | 5.37 | -2.6272 |
| 68 | 17.44 | -4.9590 | 16.58 | -5.8163 |
| 69 | 8.37 | 0.8719 | 6.94 | -0.5621 |
| 70 | 14.92 | -3.3777 | 13.82 | -4.4816 |
| 71 | 8.98 | -1.4240 | 7.65 | -2.7538 |
| 72 | 15.74 | -1.6620 | 14.09 | -3.3128 |
| 73 | 11.50 | -3.0015 | 10.45 | -4.0466 |
| 74 | 13.62 | -4.1824 | 12.56 | -5.2360 |
| 75 | 38.92 | 0.5215 | 38.73 | 0.3299 |
| 76 | 38.92 | 0.5215 | 38.73 | 0.3299 |
| MD | -4.56 | -5.13 | ||
| MAD | 4.66 | 5.20 | ||
| RMSD | 5.41 | 5.89 | ||