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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PW6B95 | PW6B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.39 | -3.0144 | -1.37 | -2.9935 |
| 2 | 20.09 | -1.7906 | 20.02 | -1.8567 |
| 3 | 5.00 | -2.1987 | 5.02 | -2.1795 |
| 4 | 1.08 | 0.0851 | 1.01 | 0.0151 |
| 5 | 0.55 | -0.3775 | 0.76 | -0.1670 |
| 6 | 3.24 | 0.6227 | 3.07 | 0.4520 |
| 7 | 10.49 | -0.6607 | 10.42 | -0.7255 |
| 8 | 19.79 | -3.1081 | 19.84 | -3.0636 |
| 9 | 7.99 | 1.0497 | 7.87 | 0.9269 |
| 10 | 1.81 | -1.7652 | 2.53 | -1.0499 |
| 11 | -3.13 | -5.0360 | -0.63 | -2.5442 |
| 12 | 49.69 | 2.7429 | 49.41 | 2.4599 |
| 13 | 39.99 | 3.9511 | 39.51 | 3.4708 |
| 14 | 23.51 | -0.6881 | 23.46 | -0.7365 |
| 15 | 7.52 | 0.2570 | 7.59 | 0.3311 |
| 16 | 8.30 | -2.5132 | 8.30 | -2.5054 |
| 17 | 26.66 | -0.3185 | 26.95 | -0.0340 |
| 18 | 11.03 | -0.1337 | 10.87 | -0.2944 |
| 19 | 4.33 | -0.2707 | 4.36 | -0.2440 |
| 20 | 18.69 | -1.5416 | 18.64 | -1.5948 |
| 21 | 1.16 | 0.2218 | 1.10 | 0.1586 |
| 22 | 4.05 | 0.8223 | 4.08 | 0.8516 |
| 23 | 4.85 | -0.4118 | 4.93 | -0.3290 |
| 24 | 11.00 | -1.5171 | 11.02 | -1.5041 |
| 25 | 24.36 | -2.1325 | 24.37 | -2.1247 |
| 26 | 16.39 | -1.7749 | 16.28 | -1.8846 |
| 27 | 63.86 | -0.3101 | 64.15 | -0.0173 |
| 28 | 30.38 | -0.8390 | 30.36 | -0.8574 |
| 29 | 11.76 | -0.1406 | 11.71 | -0.1862 |
| 30 | 9.66 | 0.1617 | 9.55 | 0.0499 |
| 31 | 14.24 | 0.1875 | 14.41 | 0.3581 |
| 32 | 6.07 | -1.0300 | 6.01 | -1.0924 |
| 33 | 9.60 | 3.9839 | 8.87 | 3.2516 |
| 34 | 7.80 | 0.5366 | 7.81 | 0.5462 |
| MD | -0.50 | -0.44 | ||
| MAD | 1.36 | 1.20 | ||
| RMSD | 1.87 | 1.61 | ||