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.
| PWB6K | PWB6K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.66 | 0.0627 | 0.60 | 0.0063 |
| 2 | 0.69 | 0.0805 | 0.63 | 0.0114 |
| 3 | 1.07 | 0.1088 | 0.87 | -0.0956 |
| 4 | 2.98 | 0.1673 | 2.80 | -0.0093 |
| 5 | 0.69 | 0.0933 | 0.61 | 0.0107 |
| 6 | 0.72 | 0.1162 | 0.64 | 0.0327 |
| 7 | 1.08 | 0.1420 | 0.83 | -0.1025 |
| 8 | 1.37 | 0.1876 | 1.19 | 0.0150 |
| 9 | 1.46 | 0.1607 | 1.33 | 0.0240 |
| 10 | 1.36 | 0.1139 | 0.98 | -0.2740 |
| 11 | 2.84 | 0.2042 | 2.61 | -0.0171 |
| 12 | 2.96 | 0.2179 | 2.75 | 0.0064 |
| 13 | 3.53 | 0.2450 | 3.26 | -0.0241 |
| 14 | 3.34 | 0.2539 | 2.95 | -0.1353 |
| 15 | 5.25 | 0.3204 | 4.87 | -0.0571 |
| MD | 0.16 | -0.04 | ||
| MAD | 0.16 | 0.05 | ||
| RMSD | 0.18 | 0.09 | ||