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. J. Chem. Theory Comput. 2011, 7, 291-309.
| XYG3 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 20.05 | 1.9065 |
| 2 | 82.15 | -1.0676 |
| 3 | 42.54 | 0.3553 |
| 4 | 42.54 | 0.3553 |
| 5 | 17.96 | -0.0366 |
| 6 | 17.96 | -0.0366 |
| 7 | 30.84 | 0.4619 |
| 8 | 57.42 | 0.3993 |
| 9 | 2.08 | -0.1901 |
| 10 | 110.26 | 4.0759 |
| 11 | 7.12 | -0.3088 |
| 12 | 61.50 | 1.3267 |
| 13 | -4.82 | -4.4806 |
| 14 | -4.82 | -4.4806 |
| 15 | 11.24 | -2.1437 |
| 16 | 11.24 | -2.1437 |
| 17 | 1.20 | -1.8994 |
| 18 | 1.20 | -1.8994 |
| 19 | 12.15 | -1.4555 |
| 20 | 12.15 | -1.4555 |
| 21 | -16.70 | -4.1587 |
| 22 | 19.10 | -1.0110 |
| 23 | 1.44 | -1.4475 |
| 24 | 28.97 | -0.6498 |
| 25 | -7.82 | -5.0403 |
| 26 | 13.53 | -3.8034 |
| 27 | 8.00 | -2.9604 |
| 28 | 46.86 | -0.3395 |
| 29 | 14.74 | 0.0502 |
| 30 | 11.56 | 0.8369 |
| 31 | 3.36 | 0.1874 |
| 32 | 24.61 | 1.9279 |
| 33 | 2.32 | 0.5994 |
| 34 | 43.96 | 2.2110 |
| 35 | 7.04 | 0.1902 |
| 36 | 33.98 | 1.0142 |
| 37 | 49.44 | 1.2836 |
| 38 | 33.35 | 0.2429 |
| 39 | 4.81 | -0.8857 |
| 40 | 7.76 | -0.9355 |
| 41 | 5.22 | 0.1151 |
| 42 | 20.42 | -0.7763 |
| 43 | 11.55 | -0.5539 |
| 44 | 14.66 | -0.6434 |
| 45 | 6.61 | -0.0888 |
| 46 | 18.71 | -0.8907 |
| 47 | 8.74 | -0.8586 |
| 48 | 8.74 | -0.8586 |
| 49 | 3.55 | 0.3510 |
| 50 | 12.86 | 0.1596 |
| 51 | 1.67 | -0.0252 |
| 52 | 7.74 | -0.1645 |
| 53 | 3.83 | 0.4333 |
| 54 | 19.62 | -0.2788 |
| 55 | 2.46 | 0.6605 |
| 56 | 32.26 | -1.1441 |
| 57 | 15.21 | 1.5125 |
| 58 | 8.81 | 0.7102 |
| 59 | 2.94 | -0.1596 |
| 60 | 24.85 | 1.6494 |
| 61 | 10.23 | -0.4655 |
| 62 | 13.53 | 0.4263 |
| 63 | 3.63 | 0.1305 |
| 64 | 17.62 | 0.3217 |
| 65 | 10.36 | 0.5644 |
| 66 | 10.02 | -0.3772 |
| 67 | 9.43 | 1.4274 |
| 68 | 22.26 | -0.1400 |
| 69 | 10.53 | 3.0291 |
| 70 | 19.67 | 1.3719 |
| 71 | 11.67 | 1.2700 |
| 72 | 18.15 | 0.7492 |
| 73 | 14.32 | -0.1766 |
| 74 | 17.11 | -0.6871 |
| 75 | 39.64 | 1.2435 |
| 76 | 39.64 | 1.2435 |
| MD | -0.21 | |
| MAD | 1.13 | |
| RMSD | 1.62 | |