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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| B3LYP | B3LYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 11.47 | -6.6651 | 11.16 | -6.9761 |
| 2 | 73.06 | -10.1572 | 72.69 | -10.5312 |
| 3 | 32.00 | -10.1800 | 31.76 | -10.4200 |
| 4 | 32.00 | -10.1800 | 31.76 | -10.4200 |
| 5 | 12.45 | -5.5501 | 12.39 | -5.6051 |
| 6 | 12.45 | -5.5501 | 12.39 | -5.6051 |
| 7 | 21.87 | -8.5122 | 21.18 | -9.2032 |
| 8 | 49.02 | -7.9987 | 48.20 | -8.8197 |
| 9 | -7.13 | -9.3980 | -7.23 | -9.5040 |
| 10 | 95.20 | -10.9845 | 95.09 | -11.0925 |
| 11 | -0.49 | -7.9160 | -1.78 | -9.2090 |
| 12 | 50.86 | -9.3128 | 49.69 | -10.4788 |
| 13 | -5.81 | -5.4662 | -6.72 | -6.3842 |
| 14 | -5.81 | -5.4662 | -6.72 | -6.3842 |
| 15 | 9.51 | -3.8739 | 9.80 | -3.5759 |
| 16 | 9.51 | -3.8739 | 9.80 | -3.5759 |
| 17 | -1.21 | -4.3080 | -2.73 | -5.8260 |
| 18 | -1.21 | -4.3080 | -2.73 | -5.8260 |
| 19 | 8.86 | -4.7480 | 8.71 | -4.8970 |
| 20 | 8.86 | -4.7480 | 8.71 | -4.8970 |
| 21 | -18.44 | -5.8954 | -19.59 | -7.0454 |
| 22 | 18.25 | -1.8604 | 17.01 | -3.0974 |
| 23 | -0.35 | -3.2384 | -0.25 | -3.1354 |
| 24 | 26.88 | -2.7437 | 26.92 | -2.7007 |
| 25 | -8.58 | -5.7982 | -10.14 | -7.3632 |
| 26 | 12.64 | -4.6890 | 11.52 | -5.8060 |
| 27 | 6.08 | -4.8784 | 5.59 | -5.3654 |
| 28 | 45.74 | -1.4643 | 45.26 | -1.9353 |
| 29 | 7.46 | -7.2277 | 7.32 | -7.3727 |
| 30 | 10.73 | 0.0097 | 10.62 | -0.1013 |
| 31 | -0.71 | -3.8808 | -0.97 | -4.1428 |
| 32 | 24.35 | 1.6723 | 24.17 | 1.4863 |
| 33 | -0.27 | -1.9943 | -1.23 | -2.9483 |
| 34 | 41.73 | -0.0171 | 41.31 | -0.4421 |
| 35 | 6.22 | -0.6349 | 3.38 | -3.4729 |
| 36 | 29.33 | -3.6400 | 28.67 | -4.2960 |
| 37 | 47.45 | -0.7123 | 47.60 | -0.5563 |
| 38 | 33.52 | 0.4051 | 33.62 | 0.5061 |
| 39 | -0.90 | -6.6006 | -1.01 | -6.7126 |
| 40 | 4.56 | -4.1433 | 4.44 | -4.2563 |
| 41 | 0.93 | -4.1730 | 0.53 | -4.5700 |
| 42 | 12.99 | -8.2113 | 12.61 | -8.5863 |
| 43 | 8.95 | -3.1535 | 7.91 | -4.1855 |
| 44 | 9.41 | -5.8860 | 8.51 | -6.7930 |
| 45 | 2.46 | -4.2395 | 1.35 | -5.3485 |
| 46 | 14.05 | -5.5453 | 12.84 | -6.7573 |
| 47 | 4.15 | -5.4455 | 3.99 | -5.6115 |
| 48 | 4.15 | -5.4455 | 3.99 | -5.6115 |
| 49 | -2.18 | -5.3771 | -3.28 | -6.4791 |
| 50 | 7.30 | -5.4020 | 6.13 | -6.5730 |
| 51 | -1.11 | -2.8078 | -2.49 | -4.1898 |
| 52 | 4.82 | -3.0830 | 3.56 | -4.3410 |
| 53 | -0.51 | -3.9063 | -1.75 | -5.1463 |
| 54 | 15.73 | -4.1693 | 13.90 | -6.0033 |
| 55 | -5.39 | -7.1861 | -5.61 | -7.4051 |
| 56 | 23.02 | -10.3825 | 22.80 | -10.6015 |
| 57 | 7.71 | -5.9867 | 6.91 | -6.7907 |
| 58 | 4.61 | -3.4928 | 3.68 | -4.4218 |
| 59 | -1.10 | -4.1997 | -1.54 | -4.6447 |
| 60 | 23.23 | 0.0285 | 22.19 | -1.0145 |
| 61 | 3.83 | -6.8699 | 3.73 | -6.9739 |
| 62 | 6.47 | -6.6313 | 6.36 | -6.7353 |
| 63 | -0.60 | -4.0984 | -0.93 | -4.4324 |
| 64 | 16.00 | -1.3024 | 15.44 | -1.8614 |
| 65 | 1.53 | -8.2674 | 1.46 | -8.3384 |
| 66 | 4.35 | -6.0488 | 4.28 | -6.1208 |
| 67 | 6.25 | -1.7522 | 4.72 | -3.2822 |
| 68 | 17.44 | -4.9590 | 16.00 | -6.4020 |
| 69 | 8.37 | 0.8719 | 6.29 | -1.2121 |
| 70 | 14.92 | -3.3777 | 13.42 | -4.8837 |
| 71 | 8.98 | -1.4240 | 7.07 | -3.3260 |
| 72 | 15.74 | -1.6620 | 13.31 | -4.0890 |
| 73 | 11.50 | -3.0015 | 9.79 | -4.7085 |
| 74 | 13.62 | -4.1824 | 11.88 | -5.9234 |
| 75 | 38.92 | 0.5215 | 37.94 | -0.4615 |
| 76 | 38.92 | 0.5215 | 37.94 | -0.4615 |
| MD | -4.56 | -5.29 | ||
| MAD | 4.66 | 5.35 | ||
| RMSD | 5.41 | 5.99 | ||
| max | 1.67 | 1.49 | ||
| min | -10.98 | -11.09 | ||