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 | -16.41 | -1.2138 | -16.14 | -0.9403 |
| 2 | 0.77 | -1.1320 | 1.15 | -0.7453 |
| 3 | 7.61 | 0.8111 | 7.89 | 1.0923 |
| 4 | -1.51 | -8.5113 | -0.72 | -7.7179 |
| 5 | -0.36 | -0.4622 | 0.11 | 0.0138 |
| 6 | 0.98 | -0.4162 | 1.40 | 0.0041 |
| 7 | -3.67 | -0.4657 | -3.25 | -0.0535 |
| 8 | -1.76 | -0.4552 | -1.44 | -0.1392 |
| 9 | -2.50 | -0.6988 | -2.19 | -0.3880 |
| 10 | -19.14 | -1.6398 | -18.92 | -1.4242 |
| 11 | -11.47 | -1.4662 | -11.25 | -1.2472 |
| 12 | -9.67 | -1.0670 | -9.54 | -0.9397 |
| 13 | -6.95 | -0.6471 | -6.70 | -0.4001 |
| 14 | -6.91 | -0.6091 | -6.66 | -0.3615 |
| 15 | -7.21 | -0.6147 | -6.92 | -0.3203 |
| 16 | -7.16 | -0.7592 | -6.88 | -0.4790 |
| 17 | -3.56 | -0.5636 | -3.16 | -0.1592 |
| 18 | -3.70 | 0.1974 | -3.59 | 0.3141 |
| 19 | -12.63 | -0.6292 | -12.42 | -0.4195 |
| 20 | 4.31 | -0.3879 | 4.57 | -0.1260 |
| 21 | -13.21 | -0.6058 | -12.88 | -0.2786 |
| 22 | -11.16 | -0.0553 | -10.96 | 0.1424 |
| 23 | -8.98 | -0.3760 | -8.69 | -0.0854 |
| 24 | -13.36 | -0.5620 | -12.86 | -0.0647 |
| 25 | -3.84 | -0.5425 | -3.52 | -0.2197 |
| 26 | -3.93 | -0.0345 | -3.58 | 0.3168 |
| 27 | -3.50 | -0.7961 | -3.22 | -0.5200 |
| 28 | -6.09 | -0.1893 | -5.75 | 0.1494 |
| 29 | -6.45 | -0.2463 | -6.02 | 0.1832 |
| 30 | -4.81 | -0.6071 | -4.66 | -0.4572 |
| 31 | 0.06 | -0.6412 | 0.14 | -0.5626 |
| 32 | -11.07 | -0.2744 | -10.88 | -0.0793 |
| 33 | -8.58 | -0.1818 | -8.38 | 0.0155 |
| 34 | 2.10 | -0.5956 | 2.29 | -0.4098 |
| 35 | -9.79 | -0.3858 | -9.64 | -0.2405 |
| 36 | -0.26 | -0.2623 | 0.12 | 0.1160 |
| 37 | -3.65 | -0.7528 | -3.29 | -0.3850 |
| 38 | -24.58 | -2.0848 | -24.24 | -1.7444 |
| 39 | -25.78 | -1.6772 | -25.33 | -1.2258 |
| 40 | -27.51 | -2.1099 | -27.02 | -1.6236 |
| 41 | -14.48 | -1.3770 | -14.34 | -1.2401 |
| 42 | -8.43 | -2.0332 | -7.43 | -1.0343 |
| 43 | -2.88 | -0.5766 | -2.31 | -0.0110 |
| MD | -0.88 | -0.55 | ||
| MAD | 0.92 | 0.66 | ||
| RMSD | 1.58 | 1.36 | ||