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.
| M062x | M062x-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -5.66 | -4.7043 | -5.61 | -4.6537 |
| 2 | -3.50 | -1.4701 | -3.50 | -1.4711 |
| 3 | -1.36 | 1.1919 | -1.35 | 1.1997 |
| 4 | -4.51 | -0.6286 | -4.47 | -0.5914 |
| 5 | -8.30 | -1.2901 | -8.30 | -1.2902 |
| 6 | -11.85 | -1.8929 | -11.86 | -1.9031 |
| 7 | -21.85 | -1.7225 | -21.88 | -1.7500 |
| 8 | -29.67 | -4.3025 | -29.68 | -4.3088 |
| 9 | -31.26 | -4.8398 | -31.26 | -4.8398 |
| 10 | -32.60 | -5.7534 | -32.60 | -5.7537 |
| 11 | -22.68 | 3.6536 | -22.68 | 3.6541 |
| 12 | -31.17 | -1.9427 | -31.17 | -1.9437 |
| 13 | -33.58 | -0.8460 | -33.60 | -0.8702 |
| 14 | -37.15 | -3.2357 | -37.15 | -3.2368 |
| 15 | -40.84 | -1.9722 | -40.84 | -1.9722 |
| 16 | -45.60 | 1.4836 | -45.60 | 1.4830 |
| 17 | -49.47 | -1.0509 | -49.47 | -1.0516 |
| 18 | -67.44 | -6.9731 | -67.44 | -6.9730 |
| 19 | -65.54 | -0.7631 | -65.54 | -0.7632 |
| 20 | -67.52 | 1.1978 | -67.52 | 1.1979 |
| 21 | -80.76 | -0.0184 | -80.76 | -0.0183 |
| 22 | -114.32 | -5.2616 | -114.33 | -5.2683 |
| 23 | -137.24 | -2.9476 | -137.24 | -2.9476 |
| 24 | -155.72 | -4.1542 | -155.80 | -4.2278 |
| 25 | -215.83 | -3.1279 | -215.83 | -3.1279 |
| MD | -2.05 | -2.06 | ||
| MAD | 2.66 | 2.66 | ||
| RMSD | 3.22 | 3.22 | ||