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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PWPB95 | PWPB95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.63 | -0.3779 | 4.89 | -0.1159 |
| 2 | 14.58 | -1.2154 | 15.42 | -0.3763 |
| 3 | 25.53 | -1.8714 | 26.77 | -0.6349 |
| 4 | 33.69 | -2.2130 | 35.29 | -0.6092 |
| 5 | 41.90 | -4.0955 | 45.02 | -0.9844 |
| 6 | 41.89 | -3.9060 | 44.72 | -1.0760 |
| 7 | 41.91 | -3.3942 | 44.27 | -1.0284 |
| 8 | 41.76 | -2.5395 | 43.68 | -0.6167 |
| 9 | 65.93 | -6.6731 | 70.44 | -2.1616 |
| 10 | 65.83 | -6.7748 | 70.34 | -2.2569 |
| 11 | 181.44 | -18.6590 | 193.58 | -6.5221 |
| 12 | 184.92 | -27.6807 | 200.17 | -12.4297 |
| 13 | 185.69 | -29.3140 | 200.71 | -14.2875 |
| 14 | 187.94 | -29.9556 | 202.63 | -15.2653 |
| 15 | 34.09 | 0.5927 | 34.35 | 0.8544 |
| 16 | 57.05 | 0.1457 | 57.62 | 0.7200 |
| 17 | 76.11 | -0.3864 | 77.06 | 0.5628 |
| 18 | 113.75 | -4.0528 | 117.10 | -0.7002 |
| 19 | 112.27 | -2.6296 | 114.68 | -0.2203 |
| 20 | 26.58 | -0.0174 | 26.77 | 0.1728 |
| 21 | 48.03 | -0.3664 | 48.50 | 0.1015 |
| 22 | 66.21 | -1.3922 | 67.15 | -0.4470 |
| 23 | 81.75 | -3.0482 | 83.81 | -0.9945 |
| 24 | 82.20 | -2.6019 | 84.42 | -0.3763 |
| 25 | 96.85 | -3.8529 | 100.21 | -0.4894 |
| 26 | 110.32 | -5.3846 | 114.36 | -1.3384 |
| 27 | 27.49 | -1.0141 | 28.41 | -0.0928 |
| MD | -6.03 | -2.24 | ||
| MAD | 6.08 | 2.42 | ||
| RMSD | 10.73 | 4.92 | ||