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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| MPW1B95 | MPW1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.26 | -2.8782 | -1.22 | -2.8440 |
| 2 | 18.80 | -3.0812 | 18.71 | -3.1731 |
| 3 | 3.49 | -3.7110 | 3.50 | -3.7030 |
| 4 | 1.07 | 0.0836 | 1.00 | 0.0073 |
| 5 | 0.56 | -0.3697 | 0.82 | -0.1106 |
| 6 | 3.34 | 0.7232 | 3.13 | 0.5070 |
| 7 | 8.53 | -2.6183 | 8.43 | -2.7224 |
| 8 | 20.26 | -2.6368 | 20.34 | -2.5600 |
| 9 | 8.00 | 1.0563 | 7.85 | 0.9089 |
| 10 | 1.90 | -1.6751 | 2.79 | -0.7946 |
| 11 | -2.86 | -4.7657 | 0.12 | -1.7898 |
| 12 | 47.62 | 0.6676 | 47.21 | 0.2638 |
| 13 | 40.32 | 4.2833 | 39.75 | 3.7090 |
| 14 | 23.50 | -0.7007 | 23.44 | -0.7649 |
| 15 | 7.64 | 0.3778 | 7.74 | 0.4801 |
| 16 | 6.69 | -4.1188 | 6.69 | -4.1243 |
| 17 | 26.93 | -0.0498 | 27.30 | 0.3236 |
| 18 | 11.04 | -0.1227 | 10.84 | -0.3236 |
| 19 | 4.45 | -0.1518 | 4.48 | -0.1202 |
| 20 | 18.74 | -1.4920 | 18.67 | -1.5584 |
| 21 | 1.16 | 0.2220 | 1.08 | 0.1422 |
| 22 | 4.38 | 1.1473 | 4.41 | 1.1837 |
| 23 | 4.97 | -0.2886 | 5.07 | -0.1886 |
| 24 | 11.36 | -1.1602 | 11.38 | -1.1358 |
| 25 | 23.27 | -3.2190 | 23.27 | -3.2163 |
| 26 | 16.96 | -1.2020 | 16.81 | -1.3465 |
| 27 | 65.25 | 1.0828 | 65.65 | 1.4797 |
| 28 | 29.22 | -2.0003 | 29.17 | -2.0460 |
| 29 | 13.47 | 1.5745 | 13.46 | 1.5551 |
| 30 | 9.82 | 0.3239 | 9.69 | 0.1939 |
| 31 | 15.97 | 1.9160 | 16.21 | 2.1623 |
| 32 | 7.85 | 0.7530 | 7.79 | 0.6936 |
| 33 | 10.01 | 4.3889 | 9.13 | 3.5134 |
| 34 | 8.16 | 0.8996 | 8.17 | 0.9102 |
| MD | -0.49 | -0.43 | ||
| MAD | 1.64 | 1.49 | ||
| RMSD | 2.16 | 1.93 | ||