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.
| M052X | M052X-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 8.66 | -1.1495 | 9.32 | -0.4906 |
| 2 | 8.60 | -1.0559 | 9.15 | -0.5055 |
| 3 | 10.28 | -1.0901 | 10.94 | -0.4322 |
| 4 | 7.92 | -1.1207 | 8.50 | -0.5370 |
| 5 | 7.85 | -0.8642 | 8.30 | -0.4118 |
| 6 | 9.63 | -1.2815 | 10.22 | -0.6874 |
| 7 | 11.65 | -1.4024 | 12.50 | -0.5539 |
| 8 | 10.53 | -1.3641 | 11.24 | -0.6528 |
| 9 | 12.07 | -1.4560 | 12.93 | -0.5978 |
| 10 | 9.84 | -1.5893 | 10.73 | -0.7027 |
| 11 | 11.30 | -1.6710 | 12.26 | -0.7070 |
| 12 | 11.29 | -1.4777 | 12.25 | -0.5154 |
| 13 | 9.75 | -1.4848 | 10.50 | -0.7275 |
| 14 | 8.49 | -1.6699 | 9.37 | -0.7862 |
| 15 | 13.07 | -1.9782 | 14.43 | -0.6227 |
| 16 | 0.79 | -1.5865 | 0.96 | -1.4205 |
| 17 | 9.65 | -1.0237 | 10.03 | -0.6386 |
| 18 | 4.35 | -2.0018 | 4.72 | -1.6336 |
| 19 | 13.44 | -1.4368 | 14.06 | -0.8203 |
| 20 | 8.27 | -2.3845 | 8.93 | -1.7187 |
| 21 | 7.58 | -2.5322 | 8.18 | -1.9331 |
| 22 | 6.73 | -2.3972 | 7.40 | -1.7339 |
| 23 | 7.97 | -2.5056 | 8.61 | -1.8701 |
| 24 | 7.29 | -2.5309 | 7.90 | -1.9229 |
| 25 | 15.51 | -3.7854 | 16.82 | -2.4794 |
| 26 | 5.76 | -3.9093 | 7.29 | -2.3767 |
| 27 | 11.01 | -4.1790 | 12.30 | -2.8877 |
| 28 | 23.12 | -2.9317 | 24.35 | -1.7001 |
| 29 | 20.39 | -3.0573 | 21.72 | -1.7316 |
| 30 | 24.30 | -3.6646 | 26.09 | -1.8713 |
| 31 | 22.25 | -3.1571 | 23.75 | -1.6564 |
| 32 | 24.14 | -3.4183 | 25.27 | -2.2902 |
| 33 | 34.25 | -5.3055 | 36.13 | -3.4311 |
| 34 | 26.64 | -5.7808 | 28.59 | -3.8282 |
| 35 | 45.54 | -5.9026 | 48.25 | -3.1917 |
| 36 | 39.78 | -7.2766 | 41.88 | -5.1790 |
| MD | -2.54 | -1.53 | ||
| MAD | 2.54 | 1.53 | ||
| RMSD | 2.98 | 1.89 | ||