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.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 608.66 | 1.6429 | 610.01 | 2.9919 |
| 2 | 407.61 | -3.3592 | 408.27 | -2.6977 |
| 3 | 465.19 | -5.7807 | 465.65 | -5.3222 |
| 4 | 712.40 | -0.6767 | 713.69 | 0.6147 |
| 5 | 347.03 | 3.2818 | 347.16 | 3.4104 |
| 6 | 503.03 | 0.9865 | 503.51 | 1.4746 |
| 7 | 486.10 | 3.8210 | 486.69 | 4.4143 |
| 8 | 478.25 | 3.6163 | 478.80 | 4.1683 |
| 9 | 582.04 | -0.2632 | 582.95 | 0.6471 |
| 10 | 257.36 | -1.4189 | 257.44 | -1.3403 |
| 11 | 228.59 | 3.7254 | 228.61 | 3.7543 |
| 12 | 296.56 | 0.0268 | 296.70 | 0.1715 |
| 13 | 439.05 | 0.7722 | 439.64 | 1.3572 |
| 14 | 136.56 | 1.8412 | 136.77 | 2.0517 |
| 15 | 153.92 | 1.5452 | 154.38 | 2.0134 |
| 16 | 413.45 | -17.5226 | 414.06 | -16.9067 |
| 17 | 526.47 | -9.4245 | 528.47 | -7.4225 |
| 18 | 288.89 | -1.6880 | 288.96 | -1.6237 |
| 19 | 254.27 | -6.3549 | 254.45 | -6.1654 |
| 20 | 339.85 | -7.0889 | 340.42 | -6.5244 |
| 21 | 337.61 | 1.8562 | 337.80 | 2.0461 |
| 22 | 282.32 | 1.5409 | 282.62 | 1.8442 |
| 23 | 204.69 | -4.0945 | 204.96 | -3.8184 |
| 24 | 165.55 | -2.8141 | 165.98 | -2.3774 |
| 25 | 229.17 | -5.1848 | 230.20 | -4.1489 |
| 26 | 225.37 | 0.0952 | 226.03 | 0.7592 |
| 27 | 177.44 | 0.0844 | 177.68 | 0.3211 |
| 28 | 301.49 | -11.1569 | 303.50 | -9.1479 |
| 29 | 285.62 | 0.1689 | 286.00 | 0.5531 |
| 30 | 130.64 | 2.5156 | 130.85 | 2.7253 |
| 31 | 128.71 | 2.3182 | 129.15 | 2.7567 |
| 32 | 99.27 | -2.1942 | 99.50 | -1.9568 |
| 33 | 106.70 | -2.7875 | 106.70 | -2.7874 |
| 34 | 106.64 | -0.5721 | 106.64 | -0.5717 |
| 35 | 138.28 | -3.3597 | 138.28 | -3.3593 |
| 36 | 228.90 | -4.0690 | 228.91 | -4.0637 |
| 37 | 83.69 | -0.5319 | 83.69 | -0.5315 |
| 38 | 194.32 | 3.5765 | 194.36 | 3.6170 |
| 39 | 309.61 | 1.7413 | 309.69 | 1.8181 |
| 40 | 419.58 | -0.8358 | 419.69 | -0.7317 |
| 41 | 265.78 | -0.3770 | 265.89 | -0.2694 |
| 42 | 404.12 | -1.3990 | 404.34 | -1.1803 |
| 43 | 296.90 | -1.1169 | 296.93 | -1.0918 |
| 44 | 121.46 | -25.5566 | 121.46 | -25.5563 |
| 45 | 225.38 | -3.1035 | 225.38 | -3.1032 |
| 46 | 255.62 | -4.1052 | 255.63 | -4.1047 |
| 47 | 178.83 | -2.5160 | 178.83 | -2.5156 |
| 48 | 153.77 | 1.0216 | 153.77 | 1.0222 |
| 49 | 124.84 | 4.0210 | 124.84 | 4.0217 |
| 50 | 55.23 | 2.1505 | 55.23 | 2.1533 |
| 51 | 36.62 | -2.4171 | 36.63 | -2.4135 |
| 52 | 240.18 | -2.0853 | 240.35 | -1.9226 |
| 53 | 87.52 | -0.2067 | 87.52 | -0.2054 |
| 54 | 181.31 | -2.6012 | 181.34 | -2.5659 |
| 55 | 105.52 | -1.9761 | 105.53 | -1.9745 |
| 56 | 127.59 | 1.1159 | 127.59 | 1.1175 |
| 57 | 67.52 | 2.0713 | 67.53 | 2.0756 |
| 58 | 61.60 | -1.1951 | 61.61 | -1.1899 |
| 59 | 112.60 | -4.9855 | 112.61 | -4.9813 |
| 60 | 105.89 | 1.6437 | 105.90 | 1.6505 |
| 61 | 58.18 | -1.5726 | 58.20 | -1.5542 |
| 62 | 5.89 | 3.2218 | 6.18 | 3.5107 |
| 63 | 65.18 | -2.2816 | 65.18 | -2.2798 |
| 64 | 81.76 | -3.2297 | 81.76 | -3.2287 |
| 65 | 281.48 | 0.1885 | 281.64 | 0.3508 |
| 66 | 90.22 | -15.0212 | 90.22 | -15.0203 |
| 67 | 179.59 | -2.9257 | 179.60 | -2.9248 |
| 68 | 85.79 | 2.6895 | 85.79 | 2.6897 |
| 69 | 184.28 | 1.6923 | 184.29 | 1.7002 |
| 70 | 311.41 | -2.0141 | 311.50 | -1.9179 |
| 71 | 155.96 | -2.6924 | 156.05 | -2.6011 |
| 72 | 70.43 | -3.1392 | 70.43 | -3.1351 |
| 73 | 208.48 | -4.6925 | 208.78 | -4.3923 |
| 74 | 157.10 | -6.6780 | 157.11 | -6.6738 |
| 75 | 118.12 | -4.5009 | 118.14 | -4.4759 |
| 76 | 72.67 | -1.2516 | 72.67 | -1.2502 |
| 77 | 318.99 | -5.9581 | 319.69 | -5.2599 |
| 78 | 184.83 | -8.2204 | 184.83 | -8.2180 |
| 79 | 139.40 | -3.3131 | 139.40 | -3.3095 |
| 80 | 167.63 | -4.5938 | 167.63 | -4.5911 |
| 81 | 111.15 | 5.3294 | 111.15 | 5.3307 |
| 82 | 134.50 | 1.7803 | 134.50 | 1.7817 |
| 83 | 305.53 | -3.5693 | 305.76 | -3.3380 |
| 84 | 359.72 | -0.2095 | 359.85 | -0.0771 |
| 85 | 449.28 | 3.1988 | 449.64 | 3.5554 |
| 86 | 563.92 | -0.1834 | 564.52 | 0.4179 |
| 87 | 439.61 | 0.1674 | 439.93 | 0.4904 |
| 88 | 280.96 | 1.5446 | 281.09 | 1.6722 |
| 89 | 373.44 | -1.2217 | 373.71 | -0.9549 |
| 90 | 391.32 | 1.1772 | 391.44 | 1.3008 |
| 91 | 204.00 | -1.8855 | 204.06 | -1.8266 |
| 92 | 234.35 | 6.4720 | 234.44 | 6.5555 |
| 93 | 276.01 | 5.1607 | 276.17 | 5.3207 |
| 94 | 141.97 | -5.4648 | 142.04 | -5.3911 |
| 95 | 177.27 | 1.7371 | 177.33 | 1.7953 |
| 96 | 265.26 | -3.8294 | 265.50 | -3.5914 |
| 97 | 93.43 | -0.3540 | 93.56 | -0.2224 |
| 98 | 163.57 | -2.6609 | 163.67 | -2.5610 |
| 99 | 165.84 | 0.7136 | 166.07 | 0.9442 |
| MD | -1.56 | -1.32 | ||
| MAD | 3.22 | 3.20 | ||
| RMSD | 4.84 | 4.72 | ||