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.
| rPW86PBE | rPW86PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 598.54 | -8.4828 | 599.26 | -7.7602 |
| 2 | 408.44 | -2.5329 | 408.78 | -2.1936 |
| 3 | 467.23 | -3.7450 | 467.46 | -3.5102 |
| 4 | 703.12 | -9.9573 | 703.82 | -9.2584 |
| 5 | 355.21 | 11.4643 | 355.28 | 11.5301 |
| 6 | 531.66 | 29.6226 | 531.94 | 29.8961 |
| 7 | 487.32 | 5.0402 | 487.64 | 5.3613 |
| 8 | 479.56 | 4.9270 | 479.85 | 5.2175 |
| 9 | 580.18 | -2.1202 | 580.66 | -1.6361 |
| 10 | 263.48 | 4.6954 | 263.52 | 4.7356 |
| 11 | 245.37 | 20.5067 | 245.38 | 20.5215 |
| 12 | 310.60 | 14.0690 | 310.68 | 14.1461 |
| 13 | 445.18 | 6.8987 | 445.48 | 7.2048 |
| 14 | 163.43 | 28.7120 | 163.54 | 28.8198 |
| 15 | 189.71 | 37.3434 | 189.96 | 37.5925 |
| 16 | 419.02 | -11.9513 | 419.35 | -11.6172 |
| 17 | 512.00 | -23.8871 | 513.09 | -22.7989 |
| 18 | 292.05 | 1.4740 | 292.09 | 1.5069 |
| 19 | 266.57 | 5.9536 | 266.67 | 6.0506 |
| 20 | 354.08 | 7.1374 | 354.37 | 7.4266 |
| 21 | 347.38 | 11.6297 | 347.48 | 11.7267 |
| 22 | 289.53 | 8.7466 | 289.68 | 8.9016 |
| 23 | 215.26 | 6.4765 | 215.40 | 6.6177 |
| 24 | 172.65 | 4.2909 | 172.87 | 4.5140 |
| 25 | 240.79 | 6.4438 | 241.32 | 6.9729 |
| 26 | 224.56 | -0.7106 | 224.90 | -0.3671 |
| 27 | 182.44 | 5.0803 | 182.56 | 5.2012 |
| 28 | 294.16 | -18.4893 | 295.20 | -17.4506 |
| 29 | 299.09 | 13.6353 | 299.28 | 13.8318 |
| 30 | 146.40 | 18.2768 | 146.50 | 18.3842 |
| 31 | 149.95 | 23.5572 | 150.17 | 23.7818 |
| 32 | 108.63 | 7.1727 | 108.75 | 7.2939 |
| 33 | 104.11 | -5.3770 | 104.11 | -5.3770 |
| 34 | 107.95 | 0.7362 | 107.95 | 0.7363 |
| 35 | 137.34 | -4.2997 | 137.34 | -4.2996 |
| 36 | 228.11 | -4.8587 | 228.11 | -4.8560 |
| 37 | 84.79 | 0.5669 | 84.79 | 0.5671 |
| 38 | 191.26 | 0.5237 | 191.28 | 0.5445 |
| 39 | 306.04 | -1.8251 | 306.08 | -1.7857 |
| 40 | 413.67 | -6.7485 | 413.72 | -6.6952 |
| 41 | 271.41 | 5.2518 | 271.47 | 5.3069 |
| 42 | 407.98 | 2.4577 | 408.10 | 2.5803 |
| 43 | 298.13 | 0.1068 | 298.14 | 0.1197 |
| 44 | 139.86 | -7.1560 | 139.86 | -7.1558 |
| 45 | 243.62 | 15.1381 | 243.62 | 15.1382 |
| 46 | 263.25 | 3.5164 | 263.25 | 3.5167 |
| 47 | 195.74 | 14.3898 | 195.74 | 14.3900 |
| 48 | 168.15 | 15.3984 | 168.15 | 15.3987 |
| 49 | 134.92 | 14.0955 | 134.92 | 14.0959 |
| 50 | 65.97 | 12.8912 | 65.97 | 12.8926 |
| 51 | 46.62 | 7.5778 | 46.62 | 7.5797 |
| 52 | 235.47 | -6.8032 | 235.55 | -6.7197 |
| 53 | 85.91 | -1.8231 | 85.91 | -1.8225 |
| 54 | 177.11 | -6.7963 | 177.13 | -6.7782 |
| 55 | 102.77 | -4.7284 | 102.77 | -4.7276 |
| 56 | 134.48 | 8.0052 | 134.48 | 8.0060 |
| 57 | 75.19 | 9.7396 | 75.19 | 9.7418 |
| 58 | 66.10 | 3.3042 | 66.11 | 3.3069 |
| 59 | 118.69 | 1.0972 | 118.69 | 1.0994 |
| 60 | 108.96 | 4.7145 | 108.97 | 4.7179 |
| 61 | 59.34 | -0.4130 | 59.35 | -0.4036 |
| 62 | 8.91 | 6.2380 | 9.06 | 6.3854 |
| 63 | 72.88 | 5.4163 | 72.88 | 5.4172 |
| 64 | 81.00 | -3.9941 | 81.00 | -3.9936 |
| 65 | 277.08 | -4.2084 | 277.16 | -4.1252 |
| 66 | 110.88 | 5.6356 | 110.88 | 5.6360 |
| 67 | 182.25 | -0.2690 | 182.25 | -0.2685 |
| 68 | 89.38 | 6.2757 | 89.38 | 6.2758 |
| 69 | 188.04 | 5.4527 | 188.05 | 5.4568 |
| 70 | 323.20 | 9.7798 | 323.25 | 9.8291 |
| 71 | 164.17 | 5.5158 | 164.21 | 5.5625 |
| 72 | 69.12 | -4.4477 | 69.12 | -4.4456 |
| 73 | 202.33 | -10.8434 | 202.49 | -10.6773 |
| 74 | 160.15 | -3.6308 | 160.15 | -3.6286 |
| 75 | 117.31 | -5.3143 | 117.32 | -5.3015 |
| 76 | 71.53 | -2.3915 | 71.53 | -2.3908 |
| 77 | 310.30 | -14.6516 | 310.66 | -14.2903 |
| 78 | 193.05 | 0.0030 | 193.05 | 0.0042 |
| 79 | 142.95 | 0.2418 | 142.95 | 0.2436 |
| 80 | 173.97 | 1.7497 | 173.97 | 1.7510 |
| 81 | 122.57 | 16.7459 | 122.57 | 16.7466 |
| 82 | 139.31 | 6.5861 | 139.31 | 6.5868 |
| 83 | 312.88 | 3.7765 | 313.00 | 3.8984 |
| 84 | 362.94 | 3.0057 | 363.00 | 3.0735 |
| 85 | 449.43 | 3.3486 | 449.62 | 3.5445 |
| 86 | 561.41 | -2.6862 | 561.74 | -2.3569 |
| 87 | 445.05 | 5.6142 | 445.23 | 5.7862 |
| 88 | 287.96 | 8.5350 | 288.02 | 8.6003 |
| 89 | 377.33 | 2.6731 | 377.47 | 2.8096 |
| 90 | 403.70 | 13.5581 | 403.76 | 13.6213 |
| 91 | 217.62 | 11.7251 | 217.65 | 11.7552 |
| 92 | 258.20 | 30.3175 | 258.24 | 30.3602 |
| 93 | 302.99 | 32.1402 | 303.07 | 32.2220 |
| 94 | 170.49 | 23.0596 | 170.53 | 23.0973 |
| 95 | 186.29 | 10.7568 | 186.32 | 10.7866 |
| 96 | 271.58 | 2.4868 | 271.70 | 2.6091 |
| 97 | 111.81 | 18.0325 | 111.88 | 18.0999 |
| 98 | 166.94 | 0.7081 | 166.99 | 0.7592 |
| 99 | 165.43 | 0.3025 | 165.55 | 0.4205 |
| MD | 4.62 | 4.74 | ||
| MAD | 8.36 | 8.35 | ||
| RMSD | 11.40 | 11.39 | ||