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 | -16.17 | -0.9721 | -16.11 | -0.9119 |
| 2 | 1.30 | -0.5979 | 1.31 | -0.5904 |
| 3 | 7.28 | 0.4751 | 7.28 | 0.4823 |
| 4 | -1.75 | -8.7458 | -1.72 | -8.7216 |
| 5 | -0.50 | -0.6019 | -0.46 | -0.5627 |
| 6 | 1.00 | -0.4010 | 1.02 | -0.3794 |
| 7 | -4.27 | -1.0743 | -4.26 | -1.0588 |
| 8 | -2.03 | -0.7346 | -2.02 | -0.7246 |
| 9 | -2.52 | -0.7233 | -2.50 | -0.7022 |
| 10 | -19.25 | -1.7503 | -19.22 | -1.7244 |
| 11 | -11.39 | -1.3918 | -11.38 | -1.3806 |
| 12 | -9.12 | -0.5195 | -9.11 | -0.5142 |
| 13 | -7.18 | -0.8769 | -7.15 | -0.8489 |
| 14 | -7.22 | -0.9217 | -7.19 | -0.8868 |
| 15 | -7.51 | -0.9089 | -7.47 | -0.8726 |
| 16 | -7.41 | -1.0109 | -7.39 | -0.9861 |
| 17 | -3.61 | -0.6111 | -3.58 | -0.5754 |
| 18 | -4.01 | -0.1105 | -4.01 | -0.1097 |
| 19 | -13.57 | -1.5745 | -13.57 | -1.5719 |
| 20 | 4.58 | -0.1219 | 4.58 | -0.1160 |
| 21 | -14.07 | -1.4681 | -14.05 | -1.4463 |
| 22 | -12.14 | -1.0400 | -12.11 | -1.0094 |
| 23 | -10.00 | -1.4045 | -9.99 | -1.3908 |
| 24 | -13.97 | -1.1683 | -13.93 | -1.1323 |
| 25 | -4.16 | -0.8638 | -4.15 | -0.8521 |
| 26 | -4.06 | -0.1562 | -4.00 | -0.1019 |
| 27 | -3.85 | -1.1477 | -3.83 | -1.1306 |
| 28 | -6.53 | -0.6335 | -6.51 | -0.6097 |
| 29 | -6.96 | -0.7636 | -6.92 | -0.7237 |
| 30 | -5.25 | -1.0545 | -5.25 | -1.0528 |
| 31 | 0.50 | -0.1959 | 0.52 | -0.1819 |
| 32 | -12.17 | -1.3663 | -12.14 | -1.3376 |
| 33 | -9.39 | -0.9914 | -9.37 | -0.9678 |
| 34 | 2.32 | -0.3761 | 2.33 | -0.3691 |
| 35 | -10.69 | -1.2921 | -10.69 | -1.2878 |
| 36 | -0.14 | -0.1357 | -0.09 | -0.0906 |
| 37 | -3.63 | -0.7335 | -3.61 | -0.7068 |
| 38 | -25.30 | -2.7962 | -25.29 | -2.7871 |
| 39 | -27.51 | -3.4073 | -27.48 | -3.3777 |
| 40 | -29.35 | -3.9533 | -29.33 | -3.9258 |
| 41 | -14.47 | -1.3691 | -14.46 | -1.3575 |
| 42 | -7.91 | -1.5062 | -7.91 | -1.5051 |
| 43 | -2.86 | -0.5588 | -2.79 | -0.4920 |
| MD | -1.20 | -1.18 | ||
| MAD | 1.22 | 1.20 | ||
| RMSD | 1.85 | 1.84 | ||