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 | 36.15 | 0.8118 | 36.16 | 0.8192 |
| 2 | 30.82 | -0.1029 | 30.65 | -0.2716 |
| 3 | 27.29 | -1.0105 | 27.39 | -0.9084 |
| 4 | 39.25 | -0.3133 | 39.20 | -0.3618 |
| 5 | 26.38 | -1.8022 | 26.47 | -1.7130 |
| 6 | 35.41 | -0.2288 | 34.87 | -0.7660 |
| 7 | 23.11 | 0.9703 | 21.36 | -0.7778 |
| 8 | 18.85 | 0.5865 | 16.96 | -1.2975 |
| 9 | 15.95 | 6.1510 | 13.15 | 3.3499 |
| 10 | 27.51 | 3.9634 | 27.43 | 3.8820 |
| 11 | 29.11 | 2.8088 | 28.24 | 1.9386 |
| 12 | 21.78 | 3.6829 | 20.87 | 2.7704 |
| 13 | 16.36 | 4.1596 | 15.24 | 3.0363 |
| 14 | 14.00 | 2.8989 | 12.96 | 1.8577 |
| 15 | 8.50 | 3.1969 | 7.43 | 2.1290 |
| 16 | 6.91 | 2.9076 | 5.72 | 1.7174 |
| 17 | 14.29 | 2.7852 | 12.97 | 1.4710 |
| 18 | 7.30 | 3.2971 | 5.87 | 1.8691 |
| 19 | 2.09 | 3.4857 | 0.64 | 2.0366 |
| 20 | 18.93 | 3.9414 | 17.06 | 2.0721 |
| 21 | 17.00 | 3.4724 | 15.16 | 1.6263 |
| 22 | 24.36 | 4.5499 | 22.76 | 2.9552 |
| 23 | 29.76 | 4.4086 | 28.04 | 2.6870 |
| 24 | 22.39 | 4.2853 | 20.61 | 2.5078 |
| 25 | 22.62 | 4.4310 | 20.68 | 2.4843 |
| 26 | 33.00 | 4.9240 | 31.13 | 3.0597 |
| MD | 2.63 | 1.47 | ||
| MAD | 2.89 | 1.94 | ||
| RMSD | 3.32 | 2.15 | ||