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.
| MPWB1K | MPWB1K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.64 | -0.5265 | 3.09 | -0.0764 |
| 2 | 4.73 | -0.2856 | 5.11 | 0.0852 |
| 3 | 18.57 | -0.2277 | 19.80 | 1.0024 |
| 4 | 15.00 | -1.1194 | 16.33 | 0.2090 |
| 5 | 18.92 | -1.7706 | 20.68 | -0.0084 |
| 6 | 14.62 | -2.3797 | 16.62 | -0.3819 |
| 7 | 13.81 | -2.9288 | 16.01 | -0.7268 |
| 8 | 0.09 | -0.4423 | 0.46 | -0.0730 |
| 9 | 0.77 | -0.7308 | 1.90 | 0.3950 |
| 10 | 0.56 | -0.8926 | 1.67 | 0.2158 |
| 11 | -0.41 | -3.0261 | 2.38 | -0.2407 |
| 12 | 1.09 | -3.1149 | 4.03 | -0.1710 |
| 13 | 5.55 | -4.1889 | 9.85 | 0.1127 |
| 14 | 0.13 | -4.4615 | 4.14 | -0.4481 |
| 15 | 6.45 | -5.2126 | 12.43 | 0.7669 |
| 16 | 1.11 | -0.3992 | 1.62 | 0.1068 |
| 17 | 2.72 | -0.5724 | 3.81 | 0.5155 |
| 18 | 1.50 | -0.8222 | 2.60 | 0.2827 |
| 19 | 4.00 | -0.5453 | 5.43 | 0.8847 |
| 20 | 1.00 | -1.7147 | 2.84 | 0.1277 |
| 21 | 3.24 | -2.3847 | 5.65 | 0.0339 |
| 22 | 4.99 | -2.0995 | 7.19 | 0.1027 |
| MD | -1.81 | 0.12 | ||
| MAD | 1.81 | 0.32 | ||
| RMSD | 2.32 | 0.43 | ||