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.
| M05 | M05-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -8.02 | -7.0568 | -7.26 | -6.2985 |
| 2 | 3.95 | 5.9766 | 3.76 | 5.7950 |
| 3 | 0.02 | 2.5698 | 0.42 | 2.9676 |
| 4 | -3.73 | 0.1548 | -3.47 | 0.4098 |
| 5 | -18.76 | -11.7500 | -18.80 | -11.7873 |
| 6 | -9.98 | -0.0236 | -9.97 | -0.0143 |
| 7 | -23.86 | -3.7293 | -24.46 | -4.3251 |
| 8 | -29.57 | -4.2012 | -29.81 | -4.4412 |
| 9 | -28.19 | -1.7719 | -28.19 | -1.7686 |
| 10 | -30.07 | -3.2202 | -30.27 | -3.4198 |
| 11 | -10.71 | 15.6225 | -10.33 | 15.9976 |
| 12 | -28.28 | 0.9549 | -28.43 | 0.7981 |
| 13 | -36.72 | -3.9902 | -37.33 | -4.6046 |
| 14 | -37.57 | -3.6635 | -37.79 | -3.8811 |
| 15 | -42.85 | -3.9824 | -42.87 | -3.9990 |
| 16 | -48.30 | -1.2218 | -48.65 | -1.5666 |
| 17 | -49.93 | -1.5079 | -50.04 | -1.6214 |
| 18 | -59.64 | 0.8332 | -59.59 | 0.8813 |
| 19 | -66.21 | -1.4346 | -66.25 | -1.4696 |
| 20 | -66.78 | 1.9401 | -66.74 | 1.9816 |
| 21 | -65.79 | 14.9542 | -65.74 | 15.0023 |
| 22 | -115.19 | -6.1298 | -115.58 | -6.5201 |
| 23 | -142.69 | -8.4011 | -142.69 | -8.4002 |
| 24 | -152.90 | -1.3289 | -153.90 | -2.3335 |
| 25 | -217.90 | -5.2000 | -217.89 | -5.1892 |
| MD | -1.02 | -1.11 | ||
| MAD | 4.46 | 4.62 | ||
| RMSD | 6.12 | 6.22 | ||