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.
| BHLYP | BHLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -75.59 | -10.5074 | -75.47 | -10.3878 |
| 2 | -27.80 | -1.1628 | -27.43 | -0.7871 |
| 3 | -116.29 | -12.3784 | -116.29 | -12.3760 |
| 4 | -56.47 | -3.7267 | -56.84 | -4.0986 |
| 5 | -39.64 | -6.9924 | -39.56 | -6.9052 |
| 6 | -31.16 | -4.4315 | -31.15 | -4.4152 |
| 7 | -22.21 | -2.1026 | -22.34 | -2.2290 |
| 8 | -39.59 | -3.3494 | -39.29 | -3.0460 |
| 9 | -2.38 | -6.3535 | -2.41 | -6.3752 |
| 10 | -23.27 | -3.7592 | -23.37 | -3.8578 |
| 11 | -44.96 | -4.9287 | -45.16 | -5.1349 |
| 12 | -25.82 | 0.2951 | -27.13 | -1.0119 |
| 13 | -12.35 | 2.6988 | -12.37 | 2.6831 |
| 14 | -6.48 | -3.4758 | -6.47 | -3.4746 |
| 15 | -9.09 | 7.0065 | -9.10 | 7.0027 |
| 16 | -0.58 | 2.6207 | -0.60 | 2.6001 |
| 17 | -8.51 | 4.3858 | -8.50 | 4.4026 |
| 18 | -7.51 | 1.9907 | -7.50 | 2.0004 |
| 19 | -7.06 | -0.8550 | -7.07 | -0.8744 |
| 20 | -12.47 | 4.0305 | -12.20 | 4.3005 |
| 21 | -22.91 | 8.6910 | -22.91 | 8.6908 |
| 22 | 7.13 | 1.5343 | 7.15 | 1.5547 |
| 23 | -23.58 | -3.4848 | -23.50 | -3.3996 |
| 24 | -6.56 | -4.1551 | -6.55 | -4.1548 |
| 25 | -16.78 | -2.9781 | -16.75 | -2.9520 |
| 26 | 0.08 | 0.6793 | 0.08 | 0.6803 |
| 27 | -12.86 | 1.5433 | -12.87 | 1.5287 |
| 28 | -8.90 | 1.8987 | -9.17 | 1.6308 |
| 29 | -4.96 | 2.0397 | -4.70 | 2.3001 |
| 30 | -1.00 | 2.2951 | -1.00 | 2.3022 |
| MD | -1.10 | -1.13 | ||
| MAD | 3.88 | 3.91 | ||
| RMSD | 4.79 | 4.80 | ||