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 | 607.65 | 0.6328 |
| 2 | 407.48 | -3.4940 |
| 3 | 465.08 | -5.8943 |
| 4 | 711.90 | -1.1798 |
| 5 | 344.18 | 0.4275 |
| 6 | 496.47 | -5.5702 |
| 7 | 484.08 | 1.7982 |
| 8 | 476.36 | 1.7294 |
| 9 | 582.00 | -0.3021 |
| 10 | 257.33 | -1.4508 |
| 11 | 226.21 | 1.3471 |
| 12 | 295.59 | -0.9411 |
| 13 | 439.33 | 1.0541 |
| 14 | 132.23 | -2.4879 |
| 15 | 148.06 | -4.3129 |
| 16 | 418.60 | -12.3691 |
| 17 | 535.60 | -0.2913 |
| 18 | 289.97 | -0.6116 |
| 19 | 255.69 | -4.9286 |
| 20 | 340.82 | -6.1214 |
| 21 | 335.69 | -0.0552 |
| 22 | 278.18 | -2.5988 |
| 23 | 203.43 | -5.3490 |
| 24 | 161.96 | -6.4045 |
| 25 | 221.15 | -13.2018 |
| 26 | 225.51 | 0.2370 |
| 27 | 175.04 | -2.3245 |
| 28 | 307.75 | -4.8995 |
| 29 | 282.43 | -3.0173 |
| 30 | 126.72 | -1.3958 |
| 31 | 118.05 | -8.3358 |
| 32 | 98.36 | -3.0952 |
| 33 | 106.88 | -2.6118 |
| 34 | 106.60 | -0.6125 |
| 35 | 138.74 | -2.8982 |
| 36 | 230.01 | -2.9622 |
| 37 | 83.04 | -1.1838 |
| 38 | 190.80 | 0.0603 |
| 39 | 307.26 | -0.6117 |
| 40 | 419.26 | -1.1607 |
| 41 | 261.04 | -5.1217 |
| 42 | 401.14 | -4.3787 |
| 43 | 297.17 | -0.8525 |
| 44 | 113.00 | -34.0229 |
| 45 | 216.39 | -12.0866 |
| 46 | 256.52 | -3.2063 |
| 47 | 174.56 | -6.7937 |
| 48 | 153.24 | 0.4884 |
| 49 | 124.30 | 3.4764 |
| 50 | 54.11 | 1.0265 |
| 51 | 35.62 | -3.4168 |
| 52 | 244.44 | 2.1715 |
| 53 | 88.42 | 0.6868 |
| 54 | 183.44 | -0.4736 |
| 55 | 106.29 | -1.2142 |
| 56 | 127.34 | 0.8692 |
| 57 | 66.20 | 0.7511 |
| 58 | 61.48 | -1.3154 |
| 59 | 115.70 | -1.8915 |
| 60 | 104.87 | 0.6196 |
| 61 | 58.31 | -1.4359 |
| 62 | 1.37 | -1.2992 |
| 63 | 54.85 | -12.6135 |
| 64 | 82.83 | -2.1615 |
| 65 | 282.32 | 1.0300 |
| 66 | 84.21 | -21.0299 |
| 67 | 179.93 | -2.5918 |
| 68 | 83.98 | 0.8828 |
| 69 | 182.93 | 0.3432 |
| 70 | 309.58 | -3.8379 |
| 71 | 155.75 | -2.8958 |
| 72 | 72.40 | -1.1718 |
| 73 | 212.58 | -0.5919 |
| 74 | 159.56 | -4.2159 |
| 75 | 120.29 | -2.3344 |
| 76 | 74.05 | 0.1316 |
| 77 | 324.12 | -0.8318 |
| 78 | 187.43 | -5.6162 |
| 79 | 141.03 | -1.6828 |
| 80 | 167.05 | -5.1747 |
| 81 | 107.54 | 1.7205 |
| 82 | 133.55 | 0.8283 |
| 83 | 304.28 | -4.8201 |
| 84 | 358.14 | -1.7903 |
| 85 | 445.13 | -0.9500 |
| 86 | 561.79 | -2.3102 |
| 87 | 438.09 | -1.3459 |
| 88 | 279.22 | -0.1979 |
| 89 | 372.96 | -1.6956 |
| 90 | 390.18 | 0.0412 |
| 91 | 203.83 | -2.0631 |
| 92 | 230.58 | 2.6975 |
| 93 | 271.36 | 0.5136 |
| 94 | 138.16 | -9.2710 |
| 95 | 176.94 | 1.4142 |
| 96 | 266.03 | -3.0562 |
| 97 | 91.52 | -2.2617 |
| 98 | 163.99 | -2.2437 |
| 99 | 166.54 | 1.4101 |
| MD | -2.63 | |
| MAD | 3.21 | |
| RMSD | 5.56 | |