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 | 0.24 | -1.3791 | 0.26 | -1.3605 |
| 2 | 21.12 | -0.7620 | 21.06 | -0.8163 |
| 3 | 5.37 | -1.8290 | 5.38 | -1.8162 |
| 4 | 1.10 | 0.1084 | 1.05 | 0.0554 |
| 5 | 0.76 | -0.1694 | 0.93 | -0.0016 |
| 6 | 2.97 | 0.3470 | 2.83 | 0.2097 |
| 7 | 10.07 | -1.0815 | 10.01 | -1.1378 |
| 8 | 20.84 | -2.0591 | 20.88 | -2.0196 |
| 9 | 7.40 | 0.4581 | 7.30 | 0.3616 |
| 10 | 2.58 | -1.0031 | 3.15 | -0.4321 |
| 11 | -1.19 | -3.1040 | 0.79 | -1.1237 |
| 12 | 46.66 | -0.2889 | 46.43 | -0.5247 |
| 13 | 38.42 | 2.3750 | 38.03 | 1.9925 |
| 14 | 24.16 | -0.0414 | 24.12 | -0.0814 |
| 15 | 7.66 | 0.3978 | 7.72 | 0.4591 |
| 16 | 8.65 | -2.1639 | 8.65 | -2.1605 |
| 17 | 27.21 | 0.2306 | 27.44 | 0.4620 |
| 18 | 11.29 | 0.1338 | 11.16 | 0.0046 |
| 19 | 4.43 | -0.1660 | 4.46 | -0.1445 |
| 20 | 18.50 | -1.7280 | 18.46 | -1.7708 |
| 21 | 1.15 | 0.2140 | 1.10 | 0.1629 |
| 22 | 3.68 | 0.4527 | 3.71 | 0.4758 |
| 23 | 5.05 | -0.2105 | 5.12 | -0.1447 |
| 24 | 11.27 | -1.2478 | 11.28 | -1.2361 |
| 25 | 24.73 | -1.7644 | 24.73 | -1.7600 |
| 26 | 16.38 | -1.7845 | 16.28 | -1.8755 |
| 27 | 64.32 | 0.1525 | 64.56 | 0.3931 |
| 28 | 30.23 | -0.9924 | 30.21 | -1.0119 |
| 29 | 12.64 | 0.7386 | 12.61 | 0.7089 |
| 30 | 9.52 | 0.0223 | 9.43 | -0.0653 |
| 31 | 15.15 | 1.1044 | 15.30 | 1.2472 |
| 32 | 6.58 | -0.5180 | 6.53 | -0.5654 |
| 33 | 9.05 | 3.4335 | 8.47 | 2.8501 |
| 34 | 7.42 | 0.1630 | 7.43 | 0.1698 |
| MD | -0.35 | -0.31 | ||
| MAD | 0.96 | 0.87 | ||
| RMSD | 1.32 | 1.16 | ||