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.
| BLYP | BLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -18.57 | -3.3728 | -18.01 | -2.8088 |
| 2 | -5.55 | -7.4460 | -4.88 | -6.7750 |
| 3 | 4.58 | -2.2166 | 4.91 | -1.8946 |
| 4 | -5.05 | -12.0515 | -3.96 | -10.9575 |
| 5 | -2.29 | -2.3924 | -1.30 | -1.4024 |
| 6 | -0.85 | -2.2479 | 0.00 | -1.3979 |
| 7 | -6.88 | -3.6799 | -6.17 | -2.9719 |
| 8 | -3.55 | -2.2496 | -2.88 | -1.5846 |
| 9 | -3.73 | -1.9332 | -3.08 | -1.2762 |
| 10 | -20.70 | -3.2022 | -20.21 | -2.7082 |
| 11 | -12.98 | -2.9793 | -12.57 | -2.5653 |
| 12 | -12.40 | -3.7972 | -12.14 | -3.5362 |
| 13 | -8.90 | -2.6025 | -8.32 | -2.0195 |
| 14 | -9.24 | -2.9398 | -8.64 | -2.3398 |
| 15 | -9.38 | -2.7754 | -8.89 | -2.2864 |
| 16 | -9.09 | -2.6941 | -8.63 | -2.2311 |
| 17 | -5.07 | -2.0669 | -4.07 | -1.0689 |
| 18 | -5.42 | -1.5233 | -5.33 | -1.4263 |
| 19 | -15.30 | -3.2963 | -14.83 | -2.8313 |
| 20 | 3.67 | -1.0315 | 4.31 | -0.3945 |
| 21 | -16.46 | -3.8571 | -15.60 | -2.9981 |
| 22 | -14.87 | -3.7708 | -14.32 | -3.2158 |
| 23 | -13.56 | -4.9582 | -12.97 | -4.3742 |
| 24 | -17.05 | -4.2492 | -15.72 | -2.9232 |
| 25 | -6.33 | -3.0252 | -5.83 | -2.5262 |
| 26 | -5.92 | -2.0158 | -5.22 | -1.3208 |
| 27 | -5.20 | -2.5008 | -4.37 | -1.6678 |
| 28 | -8.62 | -2.7241 | -8.22 | -2.3241 |
| 29 | -9.62 | -3.4234 | -8.98 | -2.7824 |
| 30 | -6.03 | -1.8299 | -5.66 | -1.4619 |
| 31 | -0.65 | -1.3504 | -0.44 | -1.1384 |
| 32 | -14.15 | -3.3489 | -13.78 | -2.9779 |
| 33 | -12.10 | -3.6961 | -11.76 | -3.3641 |
| 34 | 1.17 | -1.5336 | 1.53 | -1.1716 |
| 35 | -12.36 | -2.9635 | -12.11 | -2.7105 |
| 36 | -2.97 | -2.9671 | -2.24 | -2.2411 |
| 37 | -6.29 | -3.3869 | -5.49 | -2.5909 |
| 38 | -29.84 | -7.3449 | -29.18 | -6.6789 |
| 39 | -30.91 | -6.8099 | -29.87 | -5.7739 |
| 40 | -32.71 | -7.3135 | -31.86 | -6.4645 |
| 41 | -17.72 | -4.6225 | -17.45 | -4.3495 |
| 42 | -11.49 | -5.0926 | -9.24 | -2.8426 |
| 43 | -4.34 | -2.0358 | -2.89 | -0.5898 |
| MD | -3.52 | -2.86 | ||
| MAD | 3.52 | 2.86 | ||
| RMSD | 4.06 | 3.46 | ||
| max | -1.03 | -0.39 | ||
| min | -12.05 | -10.96 | ||