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 | -0.80 | -2.0860 | 1.20 | -0.0894 |
| 2 | 0.93 | -1.4918 | 2.29 | -0.1347 |
| 3 | -0.57 | -1.9665 | 1.19 | -0.2136 |
| 4 | -0.57 | -1.4222 | 0.74 | -0.1121 |
| 5 | -0.54 | -1.7014 | 1.04 | -0.1235 |
| 6 | -0.45 | -1.8747 | 1.09 | -0.3302 |
| 7 | -0.14 | -0.8260 | 0.64 | -0.0516 |
| 8 | -1.13 | -2.4510 | 1.06 | -0.2562 |
| 9 | -0.57 | -1.2462 | 0.80 | 0.1165 |
| 10 | -0.47 | -0.9115 | 0.13 | -0.3080 |
| 11 | -0.87 | -1.6683 | 0.85 | 0.0524 |
| 12 | -0.89 | -1.9258 | 1.31 | 0.2657 |
| 13 | -1.05 | -2.3375 | 1.57 | 0.2797 |
| 14 | -0.63 | -1.3318 | 0.91 | 0.2117 |
| 15 | -0.94 | -2.2373 | 0.81 | -0.4939 |
| 16 | 0.73 | -0.9700 | 1.44 | -0.2582 |
| 17 | -0.02 | -1.1597 | 1.05 | -0.0938 |
| 18 | 1.11 | -1.0895 | 2.24 | 0.0401 |
| 19 | 0.94 | -1.1310 | 2.29 | 0.2216 |
| 20 | 0.40 | -1.2405 | 1.96 | 0.3170 |
| 21 | 1.33 | -1.4711 | 2.71 | -0.0948 |
| 22 | -0.79 | -1.3683 | 0.66 | 0.0829 |
| 23 | -0.30 | -0.9810 | 0.43 | -0.2502 |
| 24 | -0.74 | -1.2380 | 0.25 | -0.2480 |
| 25 | -0.38 | -1.6214 | 1.03 | -0.2079 |
| 26 | -0.44 | -1.6775 | 1.12 | -0.1206 |
| 27 | -0.48 | -1.3203 | 1.14 | 0.2996 |
| 28 | 2.06 | -1.2315 | 3.52 | 0.2331 |
| MD | -1.50 | -0.05 | ||
| MAD | 1.50 | 0.20 | ||
| RMSD | 1.56 | 0.22 | ||