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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| rPW86PBE | rPW86PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 5.05 | 0.0427 | 5.54 | 0.5339 |
| 2 | 15.91 | 0.1137 | 17.45 | 1.6464 |
| 3 | 28.41 | 1.0097 | 30.91 | 3.5137 |
| 4 | 37.38 | 1.4829 | 40.46 | 4.5579 |
| 5 | 45.74 | -0.2560 | 51.95 | 5.9472 |
| 6 | 45.91 | 0.1097 | 51.78 | 5.9785 |
| 7 | 46.51 | 1.2140 | 51.21 | 5.9092 |
| 8 | 46.06 | 1.7556 | 49.60 | 5.3006 |
| 9 | 73.03 | 0.4251 | 82.33 | 9.7328 |
| 10 | 72.97 | 0.3709 | 82.27 | 9.6747 |
| 11 | 202.09 | 1.9850 | 224.59 | 24.4938 |
| 12 | 203.06 | -9.5361 | 233.98 | 21.3752 |
| 13 | 204.37 | -10.6256 | 233.89 | 18.8940 |
| 14 | 207.37 | -10.5253 | 235.91 | 18.0150 |
| 15 | 35.64 | 2.1418 | 36.22 | 2.7187 |
| 16 | 59.04 | 2.1381 | 60.25 | 3.3535 |
| 17 | 78.39 | 1.8948 | 80.32 | 3.8225 |
| 18 | 119.03 | 1.2298 | 125.53 | 7.7340 |
| 19 | 116.86 | 1.9556 | 121.51 | 6.6075 |
| 20 | 28.17 | 1.5662 | 28.52 | 1.9229 |
| 21 | 50.18 | 1.7832 | 51.07 | 2.6715 |
| 22 | 68.90 | 1.3038 | 70.80 | 3.1995 |
| 23 | 83.76 | -1.0431 | 87.84 | 3.0351 |
| 24 | 85.18 | 0.3798 | 89.85 | 5.0495 |
| 25 | 99.78 | -0.9164 | 106.39 | 5.6872 |
| 26 | 114.87 | -0.8321 | 123.09 | 7.3880 |
| 27 | 22.36 | -6.1373 | 24.30 | -4.2036 |
| MD | -0.63 | 6.84 | ||
| MAD | 2.32 | 7.15 | ||
| RMSD | 3.81 | 9.42 | ||