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 | -17.29 | -2.0860 | -16.94 | -1.7356 |
| 2 | -2.73 | -4.6259 | -2.24 | -4.1415 |
| 3 | 5.87 | -0.9271 | 6.21 | -0.5860 |
| 4 | -3.38 | -10.3757 | -2.42 | -9.4160 |
| 5 | -1.38 | -1.4769 | -0.79 | -0.8885 |
| 6 | 0.03 | -1.3690 | 0.56 | -0.8409 |
| 7 | -5.37 | -2.1723 | -4.88 | -1.6835 |
| 8 | -2.72 | -1.4199 | -2.34 | -1.0408 |
| 9 | -3.22 | -1.4154 | -2.83 | -1.0319 |
| 10 | -19.85 | -2.3504 | -19.58 | -2.0832 |
| 11 | -12.13 | -2.1257 | -11.84 | -1.8409 |
| 12 | -11.06 | -2.4619 | -10.90 | -2.3014 |
| 13 | -7.97 | -1.6674 | -7.64 | -1.3427 |
| 14 | -8.12 | -1.8158 | -7.79 | -1.4900 |
| 15 | -8.33 | -1.7347 | -7.96 | -1.3565 |
| 16 | -8.18 | -1.7751 | -7.81 | -1.4091 |
| 17 | -4.40 | -1.3978 | -3.91 | -0.9129 |
| 18 | -4.74 | -0.8435 | -4.61 | -0.7093 |
| 19 | -14.27 | -2.2656 | -14.01 | -2.0142 |
| 20 | 3.90 | -0.8041 | 4.21 | -0.4878 |
| 21 | -15.19 | -2.5894 | -14.79 | -2.1896 |
| 22 | -13.30 | -2.1956 | -13.05 | -1.9457 |
| 23 | -11.60 | -2.9964 | -11.24 | -2.6401 |
| 24 | -15.61 | -2.8072 | -14.99 | -2.1949 |
| 25 | -5.28 | -1.9816 | -4.87 | -1.5657 |
| 26 | -5.14 | -1.2384 | -4.72 | -0.8208 |
| 27 | -4.53 | -1.8306 | -4.21 | -1.5055 |
| 28 | -7.56 | -1.6612 | -7.16 | -1.2575 |
| 29 | -8.27 | -2.0700 | -7.74 | -1.5404 |
| 30 | -5.56 | -1.3633 | -5.39 | -1.1886 |
| 31 | -0.29 | -0.9902 | -0.17 | -0.8747 |
| 32 | -12.88 | -2.0832 | -12.64 | -1.8380 |
| 33 | -10.54 | -2.1410 | -10.28 | -1.8754 |
| 34 | 1.57 | -1.1253 | 1.80 | -0.8953 |
| 35 | -11.30 | -1.8996 | -11.12 | -1.7219 |
| 36 | -1.56 | -1.5638 | -1.08 | -1.0807 |
| 37 | -4.97 | -2.0669 | -4.50 | -1.6041 |
| 38 | -27.74 | -5.2433 | -27.32 | -4.8246 |
| 39 | -28.94 | -4.8438 | -28.36 | -4.2628 |
| 40 | -30.79 | -5.3860 | -30.17 | -4.7656 |
| 41 | -16.23 | -3.1277 | -16.06 | -2.9624 |
| 42 | -10.26 | -3.8584 | -9.03 | -2.6301 |
| 43 | -3.70 | -1.4021 | -3.01 | -0.7070 |
| MD | -2.36 | -1.96 | ||
| MAD | 2.36 | 1.96 | ||
| RMSD | 2.89 | 2.50 | ||