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 | -65.90 | -0.8234 | -65.90 | -0.8227 |
| 2 | -23.65 | 2.9901 | -23.65 | 2.9924 |
| 3 | -110.15 | -6.2374 | -110.15 | -6.2374 |
| 4 | -54.38 | -1.6447 | -54.39 | -1.6470 |
| 5 | -37.09 | -4.4443 | -37.09 | -4.4441 |
| 6 | -28.94 | -2.2093 | -28.94 | -2.2136 |
| 7 | -21.30 | -1.1851 | -21.30 | -1.1899 |
| 8 | -39.24 | -2.9955 | -39.23 | -2.9879 |
| 9 | 1.88 | -2.0901 | 1.88 | -2.0902 |
| 10 | -20.05 | -0.5408 | -20.05 | -0.5414 |
| 11 | -41.06 | -1.0251 | -41.06 | -1.0333 |
| 12 | -28.25 | -2.1256 | -28.34 | -2.2184 |
| 13 | -13.18 | 1.8665 | -13.18 | 1.8663 |
| 14 | -1.13 | 1.8700 | -1.13 | 1.8701 |
| 15 | -17.25 | -1.1537 | -17.25 | -1.1537 |
| 16 | -4.56 | -1.3612 | -4.56 | -1.3614 |
| 17 | -12.69 | 0.2075 | -12.69 | 0.2076 |
| 18 | -9.41 | 0.0939 | -9.41 | 0.0939 |
| 19 | -5.69 | 0.5088 | -5.69 | 0.5087 |
| 20 | -16.83 | -0.3338 | -16.83 | -0.3272 |
| 21 | -32.97 | -1.3718 | -32.97 | -1.3718 |
| 22 | 5.88 | 0.2792 | 5.88 | 0.2793 |
| 23 | -21.32 | -1.2175 | -21.32 | -1.2168 |
| 24 | -1.32 | 1.0821 | -1.32 | 1.0821 |
| 25 | -12.55 | 1.2538 | -12.55 | 1.2540 |
| 26 | 0.19 | 0.7880 | 0.19 | 0.7880 |
| 27 | -13.48 | 0.9176 | -13.48 | 0.9175 |
| 28 | -9.34 | 1.4589 | -9.35 | 1.4524 |
| 29 | -7.43 | -0.4277 | -7.42 | -0.4212 |
| 30 | -3.29 | 0.0137 | -3.29 | 0.0137 |
| MD | -0.60 | -0.60 | ||
| MAD | 1.48 | 1.49 | ||
| RMSD | 1.97 | 1.98 | ||