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.
| ωB97X-D | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 17.92 | -0.2211 |
| 2 | 78.34 | -4.8768 |
| 3 | 42.09 | -0.0874 |
| 4 | 42.09 | -0.0874 |
| 5 | 18.33 | 0.3278 |
| 6 | 18.33 | 0.3278 |
| 7 | 30.50 | 0.1205 |
| 8 | 55.21 | -1.8063 |
| 9 | 0.42 | -1.8495 |
| 10 | 103.41 | -2.7747 |
| 11 | 4.09 | -3.3405 |
| 12 | 56.62 | -3.5485 |
| 13 | -2.57 | -2.2290 |
| 14 | -2.57 | -2.2290 |
| 15 | 12.51 | -0.8683 |
| 16 | 12.51 | -0.8683 |
| 17 | 3.09 | -0.0092 |
| 18 | 3.09 | -0.0092 |
| 19 | 13.92 | 0.3099 |
| 20 | 13.92 | 0.3099 |
| 21 | -15.27 | -2.7334 |
| 22 | 21.66 | 1.5510 |
| 23 | 2.41 | -0.4830 |
| 24 | 31.01 | 1.3858 |
| 25 | -5.22 | -2.4431 |
| 26 | 16.79 | -0.5447 |
| 27 | 9.51 | -1.4496 |
| 28 | 49.50 | 2.2968 |
| 29 | 12.55 | -2.1361 |
| 30 | 13.33 | 2.6122 |
| 31 | 3.37 | 0.1967 |
| 32 | 26.05 | 3.3684 |
| 33 | 3.04 | 1.3224 |
| 34 | 45.52 | 3.7724 |
| 35 | 4.78 | -2.0700 |
| 36 | 33.77 | 0.8024 |
| 37 | 46.54 | -1.6204 |
| 38 | 33.50 | 0.3911 |
| 39 | 4.01 | -1.6902 |
| 40 | 5.32 | -3.3761 |
| 41 | 2.77 | -2.3325 |
| 42 | 18.59 | -2.6116 |
| 43 | 9.27 | -2.8299 |
| 44 | 13.67 | -1.6271 |
| 45 | 3.79 | -2.9093 |
| 46 | 15.21 | -4.3912 |
| 47 | 9.33 | -0.2663 |
| 48 | 9.33 | -0.2663 |
| 49 | 0.61 | -2.5918 |
| 50 | 9.76 | -2.9371 |
| 51 | -1.38 | -3.0811 |
| 52 | 4.34 | -3.5641 |
| 53 | 0.91 | -2.4856 |
| 54 | 16.77 | -3.1347 |
| 55 | -2.74 | -4.5447 |
| 56 | 28.40 | -5.0009 |
| 57 | 10.34 | -3.3558 |
| 58 | 4.94 | -3.1558 |
| 59 | 3.42 | 0.3221 |
| 60 | 24.05 | 0.8462 |
| 61 | 8.79 | -1.9112 |
| 62 | 9.79 | -3.3141 |
| 63 | 4.21 | 0.7077 |
| 64 | 16.79 | -0.5134 |
| 65 | 6.11 | -3.6899 |
| 66 | 6.43 | -3.9729 |
| 67 | 5.84 | -2.1585 |
| 68 | 18.89 | -3.5130 |
| 69 | 7.55 | 0.0473 |
| 70 | 16.16 | -2.1400 |
| 71 | 8.97 | -1.4267 |
| 72 | 15.67 | -1.7306 |
| 73 | 11.66 | -2.8390 |
| 74 | 13.92 | -3.8756 |
| 75 | 39.18 | 0.7786 |
| 76 | 39.18 | 0.7786 |
| MD | -1.35 | |
| MAD | 1.95 | |
| RMSD | 2.37 | |