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.
| M062x | M062x-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 8.69 | -1.1214 | 8.96 | -0.8467 |
| 2 | 8.52 | -1.1374 | 8.79 | -0.8697 |
| 3 | 10.10 | -1.2722 | 10.37 | -1.0043 |
| 4 | 7.96 | -1.0768 | 8.23 | -0.8087 |
| 5 | 7.72 | -0.9912 | 7.96 | -0.7480 |
| 6 | 9.61 | -1.3002 | 9.94 | -0.9720 |
| 7 | 11.64 | -1.4084 | 12.05 | -0.9992 |
| 8 | 10.45 | -1.4394 | 10.82 | -1.0713 |
| 9 | 11.83 | -1.7017 | 12.23 | -1.3017 |
| 10 | 9.93 | -1.4987 | 10.33 | -1.0954 |
| 11 | 11.21 | -1.7624 | 11.61 | -1.3572 |
| 12 | 11.36 | -1.4088 | 11.77 | -0.9961 |
| 13 | 9.75 | -1.4794 | 10.13 | -1.1005 |
| 14 | 8.62 | -1.5407 | 9.05 | -1.1129 |
| 15 | 12.95 | -2.1034 | 13.51 | -1.5411 |
| 16 | 0.36 | -2.0200 | 0.44 | -1.9416 |
| 17 | 8.96 | -1.7102 | 9.13 | -1.5439 |
| 18 | 3.88 | -2.4703 | 4.05 | -2.2967 |
| 19 | 12.67 | -2.2123 | 12.96 | -1.9224 |
| 20 | 7.65 | -3.0020 | 7.93 | -2.7164 |
| 21 | 7.07 | -3.0380 | 7.36 | -2.7505 |
| 22 | 6.36 | -2.7731 | 6.65 | -2.4812 |
| 23 | 7.54 | -2.9371 | 7.84 | -2.6382 |
| 24 | 6.78 | -3.0444 | 7.06 | -2.7576 |
| 25 | 14.52 | -4.7823 | 15.15 | -4.1478 |
| 26 | 5.72 | -3.9476 | 6.39 | -3.2775 |
| 27 | 10.45 | -4.7418 | 11.08 | -4.1083 |
| 28 | 21.64 | -4.4129 | 22.27 | -3.7822 |
| 29 | 19.22 | -4.2330 | 19.86 | -3.5894 |
| 30 | 23.02 | -4.9449 | 23.96 | -3.9956 |
| 31 | 21.54 | -3.8687 | 22.38 | -3.0332 |
| 32 | 21.85 | -5.7091 | 22.33 | -5.2254 |
| 33 | 31.24 | -8.3234 | 32.13 | -7.4302 |
| 34 | 24.05 | -8.3651 | 24.94 | -7.4784 |
| 35 | 42.70 | -8.7351 | 44.08 | -7.3603 |
| 36 | 34.66 | -12.3968 | 35.66 | -11.3979 |
| MD | -3.30 | -2.82 | ||
| MAD | 3.30 | 2.82 | ||
| RMSD | 4.19 | 3.68 | ||