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 | 168.53 | 0.7284 | 168.53 | 0.7302 |
| 2 | 195.53 | 2.1255 | 195.56 | 2.1607 |
| 3 | 212.24 | 2.5388 | 212.28 | 2.5788 |
| 4 | 222.83 | 3.1310 | 222.87 | 3.1735 |
| 5 | 210.87 | -1.0341 | 210.87 | -1.0338 |
| 6 | 171.05 | -0.5458 | 171.05 | -0.5457 |
| 7 | 157.91 | 0.5084 | 157.91 | 0.5096 |
| 8 | 158.85 | 2.0470 | 158.85 | 2.0541 |
| 9 | 194.00 | 1.3025 | 194.01 | 1.3058 |
| 10 | 174.23 | 0.0326 | 174.23 | 0.0332 |
| 11 | 136.96 | -0.8383 | 136.96 | -0.8381 |
| 12 | 103.64 | -2.6620 | 103.64 | -2.6620 |
| MD | 0.61 | 0.62 | ||
| MAD | 1.46 | 1.47 | ||
| RMSD | 1.75 | 1.76 | ||