All results were obtained with the aug-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 | 29.12 | -0.0782 | 29.12 | -0.0782 |
| 2 | 32.56 | -1.1441 | 32.56 | -1.1441 |
| 3 | 77.92 | -0.4797 | 77.92 | -0.4797 |
| 4 | 29.24 | -2.8630 | 29.24 | -2.8630 |
| 5 | 19.36 | 2.0561 | 19.36 | 2.0561 |
| 6 | 49.87 | 1.8704 | 49.87 | 1.8704 |
| 7 | 84.63 | 1.1297 | 84.63 | 1.1297 |
| 8 | 28.02 | 0.1242 | 28.02 | 0.1242 |
| 9 | 13.44 | 0.0368 | 13.44 | 0.0367 |
| 10 | -1.27 | -2.4720 | -1.27 | -2.4722 |
| 11 | 6.01 | -2.2922 | 6.01 | -2.2922 |
| 12 | 15.63 | -1.1723 | 15.63 | -1.1723 |
| 13 | 40.36 | -1.3424 | 40.36 | -1.3424 |
| 14 | 26.97 | -2.3256 | 26.97 | -2.3256 |
| 15 | 24.00 | -1.1012 | 24.00 | -1.1011 |
| 16 | 32.41 | 1.0101 | 32.41 | 1.0084 |
| 17 | 24.29 | 0.7912 | 24.29 | 0.7912 |
| 18 | 28.76 | -0.0412 | 28.76 | -0.0412 |
| 19 | 53.91 | -0.2886 | 53.91 | -0.2886 |
| 20 | 7.40 | -2.0984 | 7.40 | -2.0984 |
| 21 | 4.57 | 4.7662 | 4.57 | 4.7662 |
| 22 | 97.84 | 8.3434 | 97.84 | 8.3434 |
| 23 | 26.64 | 1.7356 | 26.64 | 1.7356 |
| 24 | 36.97 | -1.0302 | 36.97 | -1.0302 |
| 25 | 59.00 | 4.2970 | 59.00 | 4.2976 |
| MD | 0.30 | 0.30 | ||
| MAD | 1.80 | 1.80 | ||
| RMSD | 2.54 | 2.54 | ||