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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| BLYP | BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -18.57 | -3.3728 | -18.08 | -2.8789 |
| 2 | -5.55 | -7.4460 | -4.92 | -6.8183 |
| 3 | 4.58 | -2.2166 | 5.01 | -1.7866 |
| 4 | -5.05 | -12.0515 | -3.87 | -10.8675 |
| 5 | -2.29 | -2.3924 | -1.48 | -1.5827 |
| 6 | -0.85 | -2.2479 | -0.09 | -1.4914 |
| 7 | -6.88 | -3.6799 | -6.27 | -3.0688 |
| 8 | -3.55 | -2.2496 | -3.01 | -1.7128 |
| 9 | -3.73 | -1.9332 | -3.23 | -1.4306 |
| 10 | -20.70 | -3.2022 | -20.34 | -2.8384 |
| 11 | -12.98 | -2.9793 | -12.59 | -2.5932 |
| 12 | -12.40 | -3.7972 | -12.16 | -3.5609 |
| 13 | -8.90 | -2.6025 | -8.45 | -2.1451 |
| 14 | -9.24 | -2.9398 | -8.77 | -2.4743 |
| 15 | -9.38 | -2.7754 | -8.87 | -2.2701 |
| 16 | -9.09 | -2.6941 | -8.60 | -2.2035 |
| 17 | -5.07 | -2.0669 | -4.47 | -1.4684 |
| 18 | -5.42 | -1.5233 | -5.26 | -1.3648 |
| 19 | -15.30 | -3.2963 | -14.96 | -2.9607 |
| 20 | 3.67 | -1.0315 | 4.07 | -0.6339 |
| 21 | -16.46 | -3.8571 | -15.95 | -3.3462 |
| 22 | -14.87 | -3.7708 | -14.52 | -3.4249 |
| 23 | -13.56 | -4.9582 | -13.09 | -4.4895 |
| 24 | -17.05 | -4.2492 | -16.27 | -3.4732 |
| 25 | -6.33 | -3.0252 | -5.74 | -2.4416 |
| 26 | -5.92 | -2.0158 | -5.43 | -1.5273 |
| 27 | -5.20 | -2.5008 | -4.83 | -2.1338 |
| 28 | -8.62 | -2.7241 | -8.12 | -2.2154 |
| 29 | -9.62 | -3.4234 | -8.93 | -2.7325 |
| 30 | -6.03 | -1.8299 | -5.83 | -1.6299 |
| 31 | -0.65 | -1.3504 | -0.44 | -1.1448 |
| 32 | -14.15 | -3.3489 | -13.83 | -3.0264 |
| 33 | -12.10 | -3.6961 | -11.68 | -3.2818 |
| 34 | 1.17 | -1.5336 | 1.49 | -1.2139 |
| 35 | -12.36 | -2.9635 | -12.12 | -2.7211 |
| 36 | -2.97 | -2.9671 | -2.28 | -2.2754 |
| 37 | -6.29 | -3.3869 | -5.68 | -2.7784 |
| 38 | -29.84 | -7.3449 | -29.27 | -6.7719 |
| 39 | -30.91 | -6.8099 | -30.12 | -6.0170 |
| 40 | -32.71 | -7.3135 | -31.89 | -6.4868 |
| 41 | -17.72 | -4.6225 | -17.49 | -4.3895 |
| 42 | -11.49 | -5.0926 | -9.96 | -3.5559 |
| 43 | -4.34 | -2.0358 | -3.48 | -1.1778 |
| MD | -3.52 | -2.99 | ||
| MAD | 3.52 | 2.99 | ||
| RMSD | 4.06 | 3.54 | ||