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.
| M05 | M05-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 172.40 | 4.6026 | 172.44 | 4.6436 |
| 2 | 201.22 | 7.8188 | 201.34 | 7.9364 |
| 3 | 218.13 | 8.4301 | 218.25 | 8.5530 |
| 4 | 228.87 | 9.1724 | 229.00 | 9.2991 |
| 5 | 211.19 | -0.7148 | 211.20 | -0.7026 |
| 6 | 171.49 | -0.1063 | 171.50 | -0.0992 |
| 7 | 161.93 | 4.5255 | 161.96 | 4.5602 |
| 8 | 160.33 | 3.5299 | 160.41 | 3.6149 |
| 9 | 193.63 | 0.9348 | 193.77 | 1.0669 |
| 10 | 175.25 | 1.0532 | 175.28 | 1.0839 |
| 11 | 138.01 | 0.2089 | 138.02 | 0.2207 |
| 12 | 109.81 | 3.5149 | 109.81 | 3.5150 |
| MD | 3.58 | 3.64 | ||
| MAD | 3.72 | 3.77 | ||
| RMSD | 4.88 | 4.94 | ||