All results were obtained with the aug-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 | 4.07 | -0.9353 | 4.90 | -0.1144 |
| 2 | 13.02 | -2.7810 | 15.65 | -0.1485 |
| 3 | 24.12 | -3.2780 | 28.14 | 0.7441 |
| 4 | 32.07 | -3.8330 | 36.92 | 1.0175 |
| 5 | 37.12 | -8.8768 | 47.14 | 1.1380 |
| 6 | 37.69 | -8.1144 | 47.07 | 1.2664 |
| 7 | 39.14 | -6.1617 | 46.58 | 1.2816 |
| 8 | 39.80 | -4.4985 | 45.43 | 1.1326 |
| 9 | 60.37 | -12.2265 | 74.83 | 2.2283 |
| 10 | 60.41 | -12.1940 | 74.87 | 2.2688 |
| 11 | 169.99 | -30.1081 | 204.00 | 3.8971 |
| 12 | 165.42 | -47.1819 | 212.95 | 0.3451 |
| 13 | 167.74 | -47.2613 | 212.90 | -2.1044 |
| 14 | 171.35 | -46.5522 | 214.85 | -3.0523 |
| 15 | 35.18 | 1.6814 | 36.12 | 2.6198 |
| 16 | 57.79 | 0.8918 | 59.71 | 2.8135 |
| 17 | 76.24 | -0.2561 | 79.25 | 2.7512 |
| 18 | 110.63 | -7.1658 | 120.75 | 2.9488 |
| 19 | 110.95 | -3.9487 | 118.19 | 3.2935 |
| 20 | 27.62 | 1.0151 | 28.25 | 1.6469 |
| 21 | 48.70 | 0.2974 | 50.18 | 1.7818 |
| 22 | 66.39 | -1.2129 | 69.40 | 1.8006 |
| 23 | 79.42 | -5.3841 | 86.20 | 1.4010 |
| 24 | 79.84 | -4.9648 | 87.55 | 2.7534 |
| 25 | 92.38 | -8.3234 | 103.43 | 2.7306 |
| 26 | 105.50 | -10.2018 | 118.78 | 3.0783 |
| 27 | 20.54 | -7.9577 | 23.89 | -4.6140 |
| MD | -10.35 | 1.29 | ||
| MAD | 10.64 | 2.04 | ||
| RMSD | 17.67 | 2.32 | ||