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.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.44 | -7.3690 | 7.63 | -2.1760 |
| 2 | 3.94 | -5.7178 | 7.89 | -1.7657 |
| 3 | 3.31 | -8.0592 | 8.83 | -2.5402 |
| 4 | 2.92 | -6.1248 | 7.17 | -1.8745 |
| 5 | 4.47 | -4.2430 | 7.41 | -1.3042 |
| 6 | 5.54 | -5.3673 | 9.26 | -1.6455 |
| 7 | 4.57 | -8.4765 | 10.62 | -2.4339 |
| 8 | 5.01 | -6.8761 | 9.78 | -2.1084 |
| 9 | 4.17 | -9.3613 | 10.61 | -2.9183 |
| 10 | 2.39 | -9.0402 | 8.81 | -2.6191 |
| 11 | 1.69 | -11.2775 | 9.38 | -3.5854 |
| 12 | 2.35 | -10.4174 | 9.81 | -2.9566 |
| 13 | 3.92 | -7.3136 | 9.01 | -2.2206 |
| 14 | 2.54 | -7.6248 | 7.92 | -2.2390 |
| 15 | -0.70 | -15.7482 | 10.02 | -5.0258 |
| 16 | 0.31 | -2.0741 | 0.75 | -1.6259 |
| 17 | 6.55 | -4.1239 | 8.78 | -1.8918 |
| 18 | 2.43 | -3.9239 | 4.20 | -2.1467 |
| 19 | 8.55 | -6.3312 | 12.30 | -2.5760 |
| 20 | 3.00 | -7.6480 | 7.31 | -3.3358 |
| 21 | 4.29 | -5.8168 | 7.42 | -2.6864 |
| 22 | 2.05 | -7.0824 | 6.14 | -2.9899 |
| 23 | 4.23 | -6.2522 | 7.78 | -2.7025 |
| 24 | 4.00 | -5.8242 | 7.14 | -2.6770 |
| 25 | 7.38 | -11.9222 | 14.47 | -4.8272 |
| 26 | -2.89 | -12.5589 | 4.89 | -4.7809 |
| 27 | 4.56 | -10.6308 | 10.82 | -4.3688 |
| 28 | 15.07 | -10.9828 | 21.56 | -4.4851 |
| 29 | 11.76 | -11.6933 | 19.06 | -4.3932 |
| 30 | 13.40 | -14.5627 | 22.74 | -5.2244 |
| 31 | 12.80 | -12.6139 | 21.05 | -4.3608 |
| 32 | 16.58 | -10.9815 | 21.70 | -5.8614 |
| 33 | 21.24 | -18.3241 | 31.07 | -8.4930 |
| 34 | 13.16 | -19.2599 | 23.49 | -8.9318 |
| 35 | 27.34 | -24.1015 | 42.02 | -9.4183 |
| 36 | 27.53 | -19.5293 | 36.08 | -10.9787 |
| MD | -9.70 | -3.78 | ||
| MAD | 9.70 | 3.78 | ||
| RMSD | 10.86 | 4.44 | ||