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 | 0.69 | 0.0948 | 0.57 | -0.0291 |
| 2 | 0.72 | 0.1097 | 0.58 | -0.0332 |
| 3 | 1.17 | 0.2084 | 0.74 | -0.2240 |
| 4 | 3.03 | 0.2154 | 2.65 | -0.1597 |
| 5 | 0.72 | 0.1227 | 0.56 | -0.0382 |
| 6 | 0.75 | 0.1441 | 0.58 | -0.0204 |
| 7 | 1.18 | 0.2417 | 0.68 | -0.2529 |
| 8 | 1.43 | 0.2568 | 1.09 | -0.0850 |
| 9 | 1.52 | 0.2130 | 1.24 | -0.0629 |
| 10 | 1.53 | 0.2808 | 0.73 | -0.5192 |
| 11 | 2.88 | 0.2523 | 2.44 | -0.1938 |
| 12 | 3.00 | 0.2616 | 2.58 | -0.1649 |
| 13 | 3.58 | 0.2983 | 3.03 | -0.2507 |
| 14 | 3.47 | 0.3833 | 2.67 | -0.4130 |
| 15 | 5.34 | 0.4134 | 4.56 | -0.3615 |
| MD | 0.23 | -0.19 | ||
| MAD | 0.23 | 0.19 | ||
| RMSD | 0.25 | 0.24 | ||