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 | 5.24 | 0.2295 | 5.32 | 0.3103 |
| 2 | 16.80 | 0.9987 | 17.01 | 1.2064 |
| 3 | 28.69 | 1.2923 | 29.17 | 1.7683 |
| 4 | 37.53 | 1.6266 | 38.28 | 2.3793 |
| 5 | 48.63 | 2.6251 | 49.87 | 3.8691 |
| 6 | 48.13 | 2.3266 | 49.27 | 3.4735 |
| 7 | 47.33 | 2.0252 | 48.37 | 3.0705 |
| 8 | 46.34 | 2.0357 | 47.21 | 2.9076 |
| 9 | 75.55 | 2.9482 | 77.81 | 5.2141 |
| 10 | 75.55 | 2.9492 | 77.81 | 5.2135 |
| 11 | 203.68 | 3.5832 | 211.08 | 10.9825 |
| 12 | 214.37 | 1.7674 | 222.57 | 9.9700 |
| 13 | 213.78 | -1.2215 | 222.17 | 7.1659 |
| 14 | 215.18 | -2.7218 | 223.62 | 5.7207 |
| 15 | 36.34 | 2.8361 | 36.42 | 2.9224 |
| 16 | 60.05 | 3.1450 | 60.29 | 3.3872 |
| 17 | 79.23 | 2.7264 | 79.68 | 3.1761 |
| 18 | 121.06 | 3.2570 | 122.82 | 5.0235 |
| 19 | 118.78 | 3.8839 | 120.02 | 5.1214 |
| 20 | 30.16 | 3.5574 | 30.18 | 3.5829 |
| 21 | 52.34 | 3.9436 | 52.49 | 4.0863 |
| 22 | 71.24 | 3.6369 | 71.66 | 4.0624 |
| 23 | 88.68 | 3.8803 | 89.31 | 4.5065 |
| 24 | 90.04 | 5.2385 | 90.67 | 5.8668 |
| 25 | 106.20 | 5.5027 | 107.16 | 6.4650 |
| 26 | 121.26 | 5.5620 | 122.80 | 7.1033 |
| 27 | 25.00 | -3.5004 | 25.12 | -3.3751 |
| MD | 2.38 | 4.27 | ||
| MAD | 2.93 | 4.52 | ||
| RMSD | 3.20 | 5.09 | ||