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 | -33.09 | -1.2460 | -33.61 | -1.7731 |
| 2 | 0.21 | 0.2653 | 0.55 | 0.6072 |
| 3 | 38.83 | 1.5583 | 38.99 | 1.7226 |
| 4 | -18.42 | 0.5195 | -19.69 | -0.7533 |
| 5 | -45.61 | 2.6613 | -46.41 | 1.8599 |
| 6 | -39.87 | 5.1874 | -43.16 | 1.8999 |
| 7 | -26.77 | -2.3718 | -27.27 | -2.8660 |
| 8 | 39.57 | -0.8261 | 39.08 | -1.3180 |
| 9 | -13.64 | 0.9569 | -15.04 | -0.4413 |
| 10 | 17.70 | -1.1022 | 16.24 | -2.5645 |
| 11 | -25.06 | 5.7444 | -28.22 | 2.5784 |
| 12 | 15.19 | -2.4143 | 14.37 | -3.2318 |
| MD | 0.74 | -0.36 | ||
| MAD | 2.07 | 1.80 | ||
| RMSD | 2.67 | 2.00 | ||