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 | -1.86 | -3.4824 | -1.83 | -3.4476 |
| 2 | 23.94 | 2.0564 | 23.78 | 1.9009 |
| 3 | 9.13 | 1.9322 | 9.16 | 1.9597 |
| 4 | 1.26 | 0.2692 | 1.07 | 0.0807 |
| 5 | 0.34 | -0.5903 | 0.83 | -0.0957 |
| 6 | 3.16 | 0.5390 | 2.76 | 0.1379 |
| 7 | 15.46 | 4.3129 | 15.30 | 4.1482 |
| 8 | 19.71 | -3.1891 | 19.91 | -2.9888 |
| 9 | 8.15 | 1.2124 | 7.81 | 0.8700 |
| 10 | 0.80 | -2.7840 | 2.43 | -1.1450 |
| 11 | -7.98 | -9.8913 | -2.52 | -4.4329 |
| 12 | 57.13 | 10.1826 | 56.37 | 9.4238 |
| 13 | 39.01 | 2.9662 | 38.06 | 2.0191 |
| 14 | 23.59 | -0.6127 | 23.50 | -0.7031 |
| 15 | 7.38 | 0.1168 | 7.57 | 0.3114 |
| 16 | 12.39 | 1.5782 | 12.40 | 1.5852 |
| 17 | 25.77 | -1.2062 | 26.46 | -0.5156 |
| 18 | 11.38 | 0.2191 | 11.05 | -0.1099 |
| 19 | 4.11 | -0.4875 | 4.14 | -0.4576 |
| 20 | 18.35 | -1.8833 | 18.24 | -1.9907 |
| 21 | 1.21 | 0.2654 | 1.06 | 0.1208 |
| 22 | 3.79 | 0.5639 | 3.90 | 0.6708 |
| 23 | 4.67 | -0.5864 | 4.88 | -0.3818 |
| 24 | 10.64 | -1.8833 | 10.72 | -1.8032 |
| 25 | 27.91 | 1.4248 | 27.99 | 1.4984 |
| 26 | 15.95 | -2.2050 | 15.81 | -2.3541 |
| 27 | 61.02 | -3.1481 | 61.69 | -2.4764 |
| 28 | 33.56 | 2.3402 | 33.59 | 2.3659 |
| 29 | 8.73 | -3.1706 | 8.70 | -3.1990 |
| 30 | 9.73 | 0.2299 | 9.50 | 0.0030 |
| 31 | 10.78 | -3.2693 | 11.28 | -2.7739 |
| 32 | 3.09 | -4.0064 | 2.96 | -4.1408 |
| 33 | 10.29 | 4.6729 | 8.77 | 3.1509 |
| 34 | 6.86 | -0.4024 | 6.89 | -0.3669 |
| MD | -0.23 | -0.09 | ||
| MAD | 2.28 | 1.87 | ||
| RMSD | 3.27 | 2.64 | ||