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.
| PWPB95 | PWPB95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -59.61 | 5.4670 | -59.55 | 5.5251 |
| 2 | -23.71 | 2.9343 | -23.52 | 3.1167 |
| 3 | -102.29 | 1.6243 | -102.28 | 1.6255 |
| 4 | -52.91 | -0.1742 | -53.09 | -0.3548 |
| 5 | -36.38 | -3.7349 | -36.34 | -3.6924 |
| 6 | -27.97 | -1.2412 | -27.96 | -1.2332 |
| 7 | -21.36 | -1.2529 | -21.42 | -1.3121 |
| 8 | -38.89 | -2.6474 | -38.74 | -2.5006 |
| 9 | 2.00 | -1.9726 | 1.99 | -1.9830 |
| 10 | -21.25 | -1.7374 | -21.30 | -1.7852 |
| 11 | -39.81 | 0.2212 | -39.91 | 0.1248 |
| 12 | -26.50 | -0.3785 | -27.11 | -0.9858 |
| 13 | -14.59 | 0.4597 | -14.60 | 0.4521 |
| 14 | -1.79 | 1.2103 | -1.79 | 1.2108 |
| 15 | -15.66 | 0.4445 | -15.66 | 0.4427 |
| 16 | -4.35 | -1.1532 | -4.36 | -1.1632 |
| 17 | -11.30 | 1.5977 | -11.29 | 1.6059 |
| 18 | -9.21 | 0.2947 | -9.20 | 0.2994 |
| 19 | -6.14 | 0.0570 | -6.15 | 0.0476 |
| 20 | -15.55 | 0.9486 | -15.42 | 1.0773 |
| 21 | -30.93 | 0.6734 | -30.93 | 0.6732 |
| 22 | 6.55 | 0.9474 | 6.56 | 0.9572 |
| 23 | -20.89 | -0.7934 | -20.85 | -0.7521 |
| 24 | -2.19 | 0.2059 | -2.19 | 0.2060 |
| 25 | -12.83 | 0.9725 | -12.81 | 0.9851 |
| 26 | 0.40 | 1.0044 | 0.40 | 1.0049 |
| 27 | -13.81 | 0.5883 | -13.82 | 0.5812 |
| 28 | -9.56 | 1.2375 | -9.69 | 1.1098 |
| 29 | -6.35 | 0.6539 | -6.22 | 0.7779 |
| 30 | -2.10 | 1.2031 | -2.09 | 1.2065 |
| MD | 0.26 | 0.24 | ||
| MAD | 1.26 | 1.29 | ||
| RMSD | 1.70 | 1.72 | ||