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 | 615.07 | 8.0529 |
| 2 | 411.86 | 0.8900 |
| 3 | 469.42 | -1.5542 |
| 4 | 717.75 | 4.6700 |
| 5 | 346.02 | 2.2740 |
| 6 | 508.44 | 6.3970 |
| 7 | 486.02 | 3.7377 |
| 8 | 478.19 | 3.5572 |
| 9 | 585.80 | 3.5020 |
| 10 | 254.93 | -3.8490 |
| 11 | 226.93 | 2.0673 |
| 12 | 296.27 | -0.2562 |
| 13 | 440.10 | 1.8183 |
| 14 | 129.32 | -5.3985 |
| 15 | 142.58 | -9.7901 |
| 16 | 424.65 | -6.3229 |
| 17 | 539.70 | 3.8065 |
| 18 | 295.32 | 4.7428 |
| 19 | 257.79 | -2.8264 |
| 20 | 341.15 | -5.7884 |
| 21 | 337.63 | 1.8771 |
| 22 | 283.93 | 3.1461 |
| 23 | 207.37 | -1.4087 |
| 24 | 167.27 | -1.0876 |
| 25 | 235.59 | 1.2434 |
| 26 | 227.22 | 1.9529 |
| 27 | 174.72 | -2.6383 |
| 28 | 311.21 | -1.4438 |
| 29 | 287.19 | 1.7448 |
| 30 | 126.17 | -1.9487 |
| 31 | 118.66 | -7.7301 |
| 32 | 95.42 | -6.0449 |
| 33 | 108.60 | -0.8860 |
| 34 | 106.25 | -0.9554 |
| 35 | 139.35 | -2.2879 |
| 36 | 231.02 | -1.9492 |
| 37 | 84.25 | 0.0268 |
| 38 | 192.04 | 1.2961 |
| 39 | 310.60 | 2.7293 |
| 40 | 423.27 | 2.8464 |
| 41 | 266.63 | 0.4681 |
| 42 | 408.56 | 3.0355 |
| 43 | 299.52 | 1.5043 |
| 44 | 151.90 | 4.8812 |
| 45 | 230.15 | 1.6654 |
| 46 | 259.09 | -0.6383 |
| 47 | 184.97 | 3.6218 |
| 48 | 152.58 | -0.1737 |
| 49 | 119.42 | -1.4026 |
| 50 | 49.35 | -3.7337 |
| 51 | 31.18 | -7.8576 |
| 52 | 244.11 | 1.8354 |
| 53 | 87.74 | 0.0069 |
| 54 | 183.30 | -0.6105 |
| 55 | 106.60 | -0.8955 |
| 56 | 126.28 | -0.1895 |
| 57 | 63.06 | -2.3872 |
| 58 | 58.40 | -4.4046 |
| 59 | 120.77 | 3.1773 |
| 60 | 103.82 | -0.4273 |
| 61 | 55.49 | -4.2565 |
| 62 | 1.48 | -1.1895 |
| 63 | 61.26 | -6.1977 |
| 64 | 84.65 | -0.3425 |
| 65 | 286.25 | 4.9644 |
| 66 | 116.63 | 11.3937 |
| 67 | 181.78 | -0.7439 |
| 68 | 84.26 | 1.1643 |
| 69 | 184.10 | 1.5082 |
| 70 | 316.21 | 2.7922 |
| 71 | 152.16 | -6.4895 |
| 72 | 73.37 | -0.1977 |
| 73 | 214.93 | 1.7555 |
| 74 | 162.14 | -1.6390 |
| 75 | 121.80 | -0.8209 |
| 76 | 74.32 | 0.4006 |
| 77 | 327.72 | 2.7657 |
| 78 | 194.22 | 1.1681 |
| 79 | 141.92 | -0.7929 |
| 80 | 173.00 | 0.7784 |
| 81 | 108.26 | 2.4425 |
| 82 | 131.99 | -0.7286 |
| 83 | 308.21 | -0.8877 |
| 84 | 360.82 | 0.8871 |
| 85 | 448.57 | 2.4882 |
| 86 | 567.09 | 2.9947 |
| 87 | 441.47 | 2.0348 |
| 88 | 280.34 | 0.9164 |
| 89 | 374.66 | -0.0015 |
| 90 | 390.34 | 0.2026 |
| 91 | 202.77 | -3.1214 |
| 92 | 228.97 | 1.0864 |
| 93 | 274.55 | 3.6983 |
| 94 | 146.02 | -1.4137 |
| 95 | 171.91 | -3.6173 |
| 96 | 263.24 | -5.8465 |
| 97 | 83.34 | -10.4400 |
| 98 | 162.14 | -4.0902 |
| 99 | 163.98 | -1.1528 |
| MD | -0.13 | |
| MAD | 2.72 | |
| RMSD | 3.60 | |