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 | -17.29 | -2.0860 | -16.80 | -1.6010 |
| 2 | -2.73 | -4.6259 | -2.15 | -4.0469 |
| 3 | 5.87 | -0.9271 | 6.15 | -0.6541 |
| 4 | -3.38 | -10.3757 | -2.43 | -9.4267 |
| 5 | -1.38 | -1.4769 | -0.52 | -0.6189 |
| 6 | 0.03 | -1.3690 | 0.77 | -0.6340 |
| 7 | -5.37 | -2.1723 | -4.76 | -1.5623 |
| 8 | -2.72 | -1.4199 | -2.15 | -0.8459 |
| 9 | -3.22 | -1.4154 | -2.65 | -0.8494 |
| 10 | -19.85 | -2.3504 | -19.43 | -1.9274 |
| 11 | -12.13 | -2.1257 | -11.77 | -1.7727 |
| 12 | -11.06 | -2.4619 | -10.84 | -2.2429 |
| 13 | -7.97 | -1.6674 | -7.47 | -1.1664 |
| 14 | -8.12 | -1.8158 | -7.60 | -1.2998 |
| 15 | -8.33 | -1.7347 | -7.91 | -1.3147 |
| 16 | -8.18 | -1.7751 | -7.78 | -1.3781 |
| 17 | -4.40 | -1.3978 | -3.53 | -0.5338 |
| 18 | -4.74 | -0.8435 | -4.67 | -0.7675 |
| 19 | -14.27 | -2.2656 | -13.87 | -1.8676 |
| 20 | 3.90 | -0.8041 | 4.44 | -0.2551 |
| 21 | -15.19 | -2.5894 | -14.45 | -1.8474 |
| 22 | -13.30 | -2.1956 | -12.82 | -1.7196 |
| 23 | -11.60 | -2.9964 | -11.09 | -2.4944 |
| 24 | -15.61 | -2.8072 | -14.46 | -1.6562 |
| 25 | -5.28 | -1.9816 | -4.85 | -1.5536 |
| 26 | -5.14 | -1.2384 | -4.54 | -0.6394 |
| 27 | -4.53 | -1.8306 | -3.81 | -1.1106 |
| 28 | -7.56 | -1.6612 | -7.22 | -1.3212 |
| 29 | -8.27 | -2.0700 | -7.72 | -1.5180 |
| 30 | -5.56 | -1.3633 | -5.25 | -1.0503 |
| 31 | -0.29 | -0.9902 | -0.11 | -0.8142 |
| 32 | -12.88 | -2.0832 | -12.57 | -1.7672 |
| 33 | -10.54 | -2.1410 | -10.26 | -1.8590 |
| 34 | 1.57 | -1.1253 | 1.88 | -0.8173 |
| 35 | -11.30 | -1.8996 | -11.09 | -1.6866 |
| 36 | -1.56 | -1.5638 | -0.94 | -0.9368 |
| 37 | -4.97 | -2.0669 | -4.28 | -1.3799 |
| 38 | -27.74 | -5.2433 | -27.17 | -4.6693 |
| 39 | -28.94 | -4.8438 | -28.05 | -3.9458 |
| 40 | -30.79 | -5.3860 | -30.05 | -4.6520 |
| 41 | -16.23 | -3.1277 | -16.00 | -2.8977 |
| 42 | -10.26 | -3.8584 | -8.30 | -1.8984 |
| 43 | -3.70 | -1.4021 | -2.45 | -0.1451 |
| MD | -2.36 | -1.79 | ||
| MAD | 2.36 | 1.79 | ||
| RMSD | 2.89 | 2.39 | ||
| max | -0.80 | -0.15 | ||
| min | -10.38 | -9.43 | ||