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 | 170.12 | 2.3217 | 170.19 | 2.3944 |
| 2 | 197.33 | 3.9264 | 197.48 | 4.0830 |
| 3 | 214.84 | 5.1370 | 215.00 | 5.2981 |
| 4 | 225.95 | 6.2523 | 226.12 | 6.4159 |
| 5 | 212.54 | 0.6426 | 212.56 | 0.6650 |
| 6 | 172.94 | 1.3428 | 172.96 | 1.3557 |
| 7 | 160.50 | 3.1026 | 160.57 | 3.1656 |
| 8 | 157.25 | 0.4515 | 157.39 | 0.5920 |
| 9 | 192.34 | -0.3563 | 192.58 | -0.1171 |
| 10 | 174.93 | 0.7280 | 174.98 | 0.7841 |
| 11 | 138.70 | 0.8996 | 138.72 | 0.9211 |
| 12 | 105.58 | -0.7189 | 105.58 | -0.7188 |
| MD | 1.98 | 2.07 | ||
| MAD | 2.16 | 2.21 | ||
| RMSD | 2.89 | 2.98 | ||