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 | -1.86 | -3.4824 | -1.74 | -3.3634 |
| 2 | 23.94 | 2.0564 | 23.34 | 1.4584 |
| 3 | 9.13 | 1.9322 | 8.75 | 1.5522 |
| 4 | 1.26 | 0.2692 | 0.79 | -0.1978 |
| 5 | 0.34 | -0.5903 | 1.19 | 0.2617 |
| 6 | 3.16 | 0.5390 | 2.68 | 0.0650 |
| 7 | 15.46 | 4.3129 | 14.90 | 3.7469 |
| 8 | 19.71 | -3.1891 | 19.52 | -3.3791 |
| 9 | 8.15 | 1.2124 | 7.82 | 0.8784 |
| 10 | 0.80 | -2.7840 | 3.61 | 0.0310 |
| 11 | -7.98 | -9.8913 | 2.66 | 0.7457 |
| 12 | 57.13 | 10.1826 | 55.68 | 8.7316 |
| 13 | 39.01 | 2.9662 | 37.80 | 1.7562 |
| 14 | 23.59 | -0.6127 | 23.53 | -0.6677 |
| 15 | 7.38 | 0.1168 | 7.30 | 0.0358 |
| 16 | 12.39 | 1.5782 | 12.35 | 1.5382 |
| 17 | 25.77 | -1.2062 | 26.44 | -0.5402 |
| 18 | 11.38 | 0.2191 | 10.84 | -0.3249 |
| 19 | 4.11 | -0.4875 | 4.11 | -0.4855 |
| 20 | 18.35 | -1.8833 | 18.22 | -2.0133 |
| 21 | 1.21 | 0.2654 | 1.01 | 0.0734 |
| 22 | 3.79 | 0.5639 | 4.08 | 0.8509 |
| 23 | 4.67 | -0.5864 | 5.00 | -0.2614 |
| 24 | 10.64 | -1.8833 | 10.59 | -1.9273 |
| 25 | 27.91 | 1.4248 | 27.87 | 1.3778 |
| 26 | 15.95 | -2.2050 | 15.72 | -2.4370 |
| 27 | 61.02 | -3.1481 | 62.17 | -1.9981 |
| 28 | 33.56 | 2.3402 | 33.33 | 2.1062 |
| 29 | 8.73 | -3.1706 | 8.53 | -3.3696 |
| 30 | 9.73 | 0.2299 | 9.07 | -0.4311 |
| 31 | 10.78 | -3.2693 | 11.87 | -2.1813 |
| 32 | 3.09 | -4.0064 | 3.62 | -3.4754 |
| 33 | 10.29 | 4.6729 | 8.49 | 2.8669 |
| 34 | 6.86 | -0.4024 | 7.32 | 0.0636 |
| MD | -0.23 | 0.03 | ||
| MAD | 2.28 | 1.62 | ||
| RMSD | 3.27 | 2.34 | ||
| max | 10.18 | 8.73 | ||
| min | -9.89 | -3.48 | ||