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 | 37.94 | -2.6531 | 52.07 | 11.4789 |
| 2 | 13.08 | 1.3968 | 12.56 | 0.8768 |
| 3 | 34.29 | -0.6549 | 38.57 | 3.6341 |
| 4 | 28.91 | 3.0219 | 29.66 | 3.7689 |
| 5 | 17.54 | -1.2546 | 25.63 | 6.8394 |
| 6 | 27.65 | 9.3540 | 14.51 | -3.7890 |
| 7 | 22.64 | 0.3287 | 27.07 | 4.7627 |
| 8 | 6.28 | -1.6344 | 8.70 | 0.7856 |
| 9 | 38.95 | 0.8240 | 39.49 | 1.3630 |
| 10 | -0.26 | -1.2151 | -0.60 | -1.5621 |
| 11 | 32.43 | -2.6452 | 33.99 | -1.0912 |
| 12 | 5.21 | 0.0130 | 6.88 | 1.6800 |
| 13 | -11.50 | -15.3656 | -8.57 | -12.4426 |
| 14 | 27.25 | 4.6640 | 26.06 | 3.4680 |
| 15 | 10.07 | -1.0015 | 12.90 | 1.8285 |
| 16 | 20.47 | -5.6065 | 25.67 | -0.4065 |
| 17 | 19.08 | 2.0628 | 18.36 | 1.3448 |
| 18 | 4.55 | 0.0268 | 3.91 | -0.6112 |
| 19 | 7.88 | -5.4974 | 11.82 | -1.5554 |
| 20 | -3.85 | -4.3306 | 4.38 | 3.8994 |
| 21 | 22.87 | -4.7388 | 25.13 | -2.4818 |
| 22 | 16.29 | 0.2399 | 18.42 | 2.3729 |
| MD | -1.12 | 1.10 | ||
| MAD | 3.11 | 3.27 | ||
| RMSD | 4.70 | 4.55 | ||