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 | 2.96 | -6.8510 | 6.68 | -3.1274 |
| 2 | 4.39 | -5.2739 | 7.25 | -2.4088 |
| 3 | 3.90 | -7.4732 | 7.85 | -3.5161 |
| 4 | 3.35 | -5.6890 | 6.42 | -2.6242 |
| 5 | 4.80 | -3.9120 | 6.95 | -1.7559 |
| 6 | 5.96 | -4.9488 | 8.70 | -2.2104 |
| 7 | 5.14 | -7.9107 | 9.51 | -3.5387 |
| 8 | 5.55 | -6.3432 | 9.02 | -2.8663 |
| 9 | 4.88 | -8.6544 | 9.53 | -4.0025 |
| 10 | 2.97 | -8.4551 | 7.60 | -3.8325 |
| 11 | 2.41 | -10.5590 | 7.93 | -5.0442 |
| 12 | 3.02 | -9.7470 | 8.41 | -4.3572 |
| 13 | 4.43 | -6.8043 | 8.12 | -3.1069 |
| 14 | 2.89 | -7.2709 | 6.85 | -3.3139 |
| 15 | 0.05 | -14.9956 | 7.88 | -7.1651 |
| 16 | -1.57 | -3.9527 | -1.30 | -3.6823 |
| 17 | 5.61 | -5.0627 | 7.23 | -3.4445 |
| 18 | 0.69 | -5.6596 | 1.92 | -4.4303 |
| 19 | 7.75 | -7.1251 | 10.49 | -4.3894 |
| 20 | 1.51 | -9.1440 | 4.57 | -6.0803 |
| 21 | 2.70 | -7.4122 | 4.91 | -5.1965 |
| 22 | 0.51 | -8.6187 | 3.42 | -5.7129 |
| 23 | 2.67 | -7.8094 | 5.19 | -5.2886 |
| 24 | 2.37 | -7.4516 | 4.60 | -5.2182 |
| 25 | 4.64 | -14.6630 | 9.77 | -9.5286 |
| 26 | -5.18 | -14.8511 | 0.57 | -9.1024 |
| 27 | 2.09 | -13.1035 | 6.68 | -8.5115 |
| 28 | 13.21 | -12.8434 | 17.99 | -8.0591 |
| 29 | 9.77 | -13.6835 | 15.11 | -8.3373 |
| 30 | 11.55 | -16.4146 | 18.42 | -9.5391 |
| 31 | 12.41 | -13.0041 | 18.49 | -6.9165 |
| 32 | 12.07 | -15.4869 | 15.87 | -11.6927 |
| 33 | 17.78 | -21.7816 | 25.03 | -14.5330 |
| 34 | 9.36 | -23.0587 | 16.96 | -15.4572 |
| 35 | 23.45 | -27.9927 | 34.27 | -17.1662 |
| 36 | 20.71 | -26.3516 | 27.09 | -19.9666 |
| MD | -10.84 | -6.53 | ||
| MAD | 10.84 | 6.53 | ||
| RMSD | 12.43 | 7.86 | ||