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 | 3.55 | -6.2639 | 5.54 | -4.2745 |
| 2 | 4.96 | -4.7023 | 6.51 | -3.1502 |
| 3 | 4.42 | -6.9492 | 6.51 | -4.8627 |
| 4 | 3.91 | -5.1324 | 5.57 | -3.4724 |
| 5 | 5.31 | -3.3967 | 6.50 | -2.2090 |
| 6 | 6.63 | -4.2785 | 8.15 | -2.7591 |
| 7 | 5.99 | -7.0570 | 8.37 | -4.6834 |
| 8 | 6.24 | -5.6502 | 8.15 | -3.7426 |
| 9 | 5.49 | -8.0381 | 7.99 | -5.5373 |
| 10 | 3.66 | -7.7651 | 6.17 | -5.2553 |
| 11 | 2.93 | -10.0421 | 5.87 | -7.1046 |
| 12 | 3.68 | -9.0947 | 6.55 | -6.2152 |
| 13 | 5.11 | -6.1180 | 7.14 | -4.0858 |
| 14 | 3.60 | -6.5601 | 5.82 | -4.3357 |
| 15 | 0.32 | -14.7338 | 4.47 | -10.5778 |
| 16 | -0.48 | -2.8626 | -0.26 | -2.6412 |
| 17 | 5.52 | -5.1455 | 6.45 | -4.2170 |
| 18 | 1.99 | -4.3611 | 2.74 | -3.6086 |
| 19 | 7.87 | -7.0079 | 9.41 | -5.4662 |
| 20 | 2.83 | -7.8250 | 4.54 | -6.1087 |
| 21 | 4.21 | -5.8976 | 5.53 | -4.5846 |
| 22 | 1.83 | -7.2984 | 3.48 | -5.6520 |
| 23 | 4.20 | -6.2757 | 5.67 | -4.8106 |
| 24 | 3.89 | -5.9270 | 5.22 | -4.5995 |
| 25 | 5.89 | -13.4137 | 8.88 | -10.4246 |
| 26 | -4.62 | -14.2911 | -1.22 | -10.8877 |
| 27 | 3.64 | -11.5458 | 6.40 | -8.7925 |
| 28 | 13.17 | -12.8822 | 15.95 | -10.0959 |
| 29 | 9.76 | -13.6871 | 12.85 | -10.5975 |
| 30 | 11.82 | -16.1365 | 15.84 | -12.1164 |
| 31 | 13.17 | -12.2377 | 16.67 | -8.7434 |
| 32 | 12.04 | -15.5229 | 14.36 | -13.1961 |
| 33 | 17.48 | -22.0814 | 21.72 | -17.8399 |
| 34 | 8.59 | -23.8319 | 13.04 | -19.3832 |
| 35 | 24.43 | -27.0075 | 30.69 | -20.7457 |
| 36 | 19.09 | -27.9740 | 23.12 | -23.9413 |
| MD | -10.25 | -7.80 | ||
| MAD | 10.25 | 7.80 | ||
| RMSD | 12.10 | 9.46 | ||