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 | -3.26 | -2.3029 | -3.10 | -2.1389 |
| 2 | -5.43 | -3.3982 | -5.43 | -3.4045 |
| 3 | -0.29 | 2.2618 | -0.24 | 2.3068 |
| 4 | -1.91 | 1.9715 | -1.82 | 2.0577 |
| 5 | -6.95 | 0.0610 | -6.95 | 0.0605 |
| 6 | -11.95 | -1.9949 | -11.98 | -2.0214 |
| 7 | -23.19 | -3.0612 | -23.29 | -3.1620 |
| 8 | -31.08 | -5.7083 | -31.11 | -5.7362 |
| 9 | -34.45 | -8.0293 | -34.45 | -8.0293 |
| 10 | -30.42 | -3.5732 | -30.43 | -3.5755 |
| 11 | -31.38 | -5.0504 | -31.38 | -5.0471 |
| 12 | -33.19 | -3.9552 | -33.19 | -3.9619 |
| 13 | -33.97 | -1.2353 | -34.04 | -1.3066 |
| 14 | -33.30 | 0.6064 | -33.31 | 0.5994 |
| 15 | -45.68 | -6.8101 | -45.68 | -6.8104 |
| 16 | -46.99 | 0.0890 | -47.00 | 0.0848 |
| 17 | -52.26 | -3.8432 | -52.27 | -3.8497 |
| 18 | -71.22 | -10.7498 | -71.22 | -10.7490 |
| 19 | -70.33 | -5.5459 | -70.33 | -5.5466 |
| 20 | -68.57 | 0.1489 | -68.57 | 0.1495 |
| 21 | -83.39 | -2.6532 | -83.39 | -2.6526 |
| 22 | -113.59 | -4.5332 | -113.63 | -4.5720 |
| 23 | -143.37 | -9.0815 | -143.37 | -9.0815 |
| 24 | -163.20 | -11.6323 | -163.43 | -11.8584 |
| 25 | -223.95 | -11.2472 | -223.95 | -11.2471 |
| MD | -3.97 | -3.98 | ||
| MAD | 4.38 | 4.40 | ||
| RMSD | 5.55 | 5.58 | ||