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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
MD*, MAD*, RMSD*, max* and min* are the statistical values for the W4-08woMR subset.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| B3LYP | B3LYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 608.87 | 1.8451 | 613.69 | 6.6711 |
| 2 | 407.65 | -3.3246 | 408.18 | -2.7866 |
| 3 | 463.29 | -7.6762 | 463.65 | -7.3152 |
| 4 | 710.45 | -2.6286 | 712.63 | -0.4526 |
| 5 | 347.66 | 3.9069 | 347.98 | 4.2279 |
| 6 | 500.77 | -1.2750 | 501.18 | -0.8610 |
| 7 | 486.25 | 3.9692 | 487.25 | 4.9722 |
| 8 | 478.77 | 4.1415 | 479.88 | 5.2485 |
| 9 | 582.81 | 0.5123 | 584.37 | 2.0673 |
| 10 | 254.39 | -4.3902 | 254.44 | -4.3432 |
| 11 | 231.23 | 6.3728 | 231.27 | 6.4088 |
| 12 | 299.55 | 3.0218 | 299.69 | 3.1648 |
| 13 | 442.31 | 4.0292 | 443.28 | 4.9992 |
| 14 | 134.73 | 0.0133 | 134.85 | 0.1293 |
| 15 | 151.86 | -0.5082 | 152.27 | -0.0952 |
| 16 | 414.93 | -16.0382 | 415.85 | -15.1152 |
| 17 | 530.17 | -5.7171 | 532.99 | -2.8981 |
| 18 | 277.29 | -13.2897 | 277.38 | -13.2037 |
| 19 | 250.41 | -10.2107 | 250.55 | -10.0727 |
| 20 | 331.60 | -15.3411 | 332.01 | -14.9321 |
| 21 | 331.78 | -3.9681 | 331.93 | -3.8181 |
| 22 | 275.46 | -5.3210 | 275.75 | -5.0340 |
| 23 | 199.28 | -9.5007 | 199.53 | -9.2537 |
| 24 | 158.64 | -9.7183 | 159.07 | -9.2873 |
| 25 | 218.30 | -16.0478 | 219.31 | -15.0398 |
| 26 | 222.08 | -3.1855 | 222.61 | -2.6605 |
| 27 | 170.26 | -7.0988 | 170.41 | -6.9548 |
| 28 | 293.51 | -19.1377 | 295.11 | -17.5377 |
| 29 | 281.52 | -3.9263 | 281.75 | -3.6973 |
| 30 | 124.39 | -3.7308 | 124.55 | -3.5718 |
| 31 | 126.44 | 0.0495 | 126.73 | 0.3415 |
| 32 | 95.71 | -5.7549 | 95.85 | -5.6109 |
| 33 | 109.63 | 0.1375 | 109.63 | 0.1385 |
| 34 | 107.71 | 0.4968 | 107.71 | 0.4978 |
| 35 | 138.75 | -2.8916 | 138.75 | -2.8906 |
| 36 | 230.09 | -2.8751 | 230.12 | -2.8521 |
| 37 | 85.14 | 0.9248 | 85.15 | 0.9258 |
| 38 | 192.01 | 1.2718 | 192.27 | 1.5338 |
| 39 | 309.64 | 1.7696 | 310.15 | 2.2846 |
| 40 | 420.44 | 0.0246 | 421.09 | 0.6666 |
| 41 | 261.93 | -4.2259 | 262.11 | -4.0529 |
| 42 | 402.22 | -3.3049 | 402.58 | -2.9429 |
| 43 | 300.08 | 2.0644 | 300.21 | 2.1924 |
| 44 | 118.81 | -28.2120 | 118.81 | -28.2110 |
| 45 | 219.80 | -8.6794 | 219.80 | -8.6784 |
| 46 | 254.44 | -5.2938 | 254.44 | -5.2928 |
| 47 | 178.39 | -2.9621 | 178.39 | -2.9611 |
| 48 | 154.00 | 1.2530 | 154.00 | 1.2540 |
| 49 | 122.73 | 1.9142 | 122.74 | 1.9152 |
| 50 | 54.75 | 1.6700 | 54.75 | 1.6720 |
| 51 | 36.41 | -2.6311 | 36.41 | -2.6281 |
| 52 | 244.28 | 2.0077 | 245.17 | 2.8997 |
| 53 | 88.00 | 0.2708 | 88.00 | 0.2728 |
| 54 | 181.74 | -2.1655 | 181.97 | -1.9395 |
| 55 | 104.88 | -2.6151 | 104.89 | -2.6131 |
| 56 | 126.09 | -0.3801 | 126.09 | -0.3781 |
| 57 | 65.59 | 0.1378 | 65.59 | 0.1398 |
| 58 | 60.26 | -2.5440 | 60.26 | -2.5400 |
| 59 | 114.93 | -2.6644 | 114.93 | -2.6584 |
| 60 | 102.69 | -1.5560 | 102.70 | -1.5510 |
| 61 | 54.98 | -4.7666 | 54.99 | -4.7576 |
| 62 | 4.10 | 1.4332 | 4.26 | 1.5922 |
| 63 | 59.87 | -7.5867 | 59.88 | -7.5817 |
| 64 | 83.67 | -1.3194 | 83.67 | -1.3174 |
| 65 | 284.69 | 3.3971 | 285.58 | 4.2871 |
| 66 | 91.47 | -13.7741 | 91.47 | -13.7721 |
| 67 | 179.79 | -2.7259 | 179.80 | -2.7239 |
| 68 | 87.58 | 4.4799 | 87.58 | 4.4809 |
| 69 | 187.19 | 4.5967 | 187.23 | 4.6357 |
| 70 | 312.13 | -1.2863 | 312.30 | -1.1213 |
| 71 | 156.37 | -2.2779 | 156.42 | -2.2349 |
| 72 | 72.77 | -0.7987 | 72.78 | -0.7897 |
| 73 | 212.46 | -0.7110 | 212.72 | -0.4480 |
| 74 | 159.00 | -4.7826 | 159.00 | -4.7776 |
| 75 | 116.82 | -5.8035 | 116.84 | -5.7845 |
| 76 | 74.76 | 0.8382 | 74.76 | 0.8422 |
| 77 | 323.59 | -1.3633 | 324.65 | -0.3043 |
| 78 | 187.12 | -5.9263 | 187.13 | -5.9243 |
| 79 | 141.00 | -1.7103 | 141.00 | -1.7063 |
| 80 | 165.31 | -6.9076 | 165.31 | -6.9056 |
| 81 | 73.95 | -31.8656 | 73.96 | -31.8636 |
| 82 | 133.26 | 0.5391 | 133.26 | 0.5401 |
| 83 | 307.95 | -1.1471 | 308.30 | -0.7981 |
| 84 | 358.79 | -1.1355 | 359.11 | -0.8155 |
| 85 | 446.45 | 0.3694 | 447.04 | 0.9574 |
| 86 | 562.24 | -1.8590 | 563.28 | -0.8230 |
| 87 | 440.46 | 1.0218 | 441.13 | 1.6908 |
| 88 | 279.52 | 0.1012 | 279.60 | 0.1772 |
| 89 | 372.53 | -2.1262 | 372.85 | -1.8102 |
| 90 | 386.27 | -3.8673 | 386.35 | -3.7933 |
| 91 | 205.01 | -0.8799 | 205.04 | -0.8509 |
| 92 | 230.92 | 3.0358 | 230.96 | 3.0788 |
| 93 | 273.97 | 3.1207 | 274.04 | 3.1887 |
| 94 | 138.54 | -8.8867 | 138.58 | -8.8497 |
| 95 | 176.73 | 1.2029 | 176.76 | 1.2309 |
| 96 | 265.80 | -3.2895 | 266.06 | -3.0315 |
| 97 | 92.34 | -1.4370 | 92.43 | -1.3460 |
| 98 | 162.19 | -4.0407 | 162.24 | -3.9907 |
| 99 | 162.79 | -2.3429 | 163.05 | -2.0839 |
| MD | -3.02 | -2.68 | ||
| MAD | 4.36 | 4.33 | ||
| RMSD | 6.87 | 6.78 | ||
| max | 6.37 | 6.67 | ||
| min | -31.87 | -31.86 | ||
| MD* | -2.08 | -1.70 | ||
| MAD* | 3.59 | 3.57 | ||
| RMSD* | 5.06 | 4.96 | ||
| max* | 6.37 | 6.67 | ||
| min* | -19.14 | -17.54 | ||