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.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| oBLYP | oBLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 112.51 | -16.4737 | 114.13 | -14.8467 |
| 2 | 8.90 | -1.3013 | 12.05 | 1.8457 |
| 3 | -56.82 | 7.7033 | -48.35 | 16.1723 |
| 4 | 50.10 | -14.1178 | 54.81 | -9.4028 |
| 5 | 94.57 | -8.7748 | 96.73 | -6.6098 |
| 6 | 95.68 | 0.8224 | 98.43 | 3.5694 |
| 7 | -78.65 | 5.1421 | -78.53 | 5.2611 |
| 8 | -81.51 | 6.3556 | -77.35 | 10.5066 |
| 9 | 103.97 | 2.1100 | 106.39 | 4.5360 |
| 10 | 62.47 | -10.9576 | 66.62 | -6.8076 |
| 11 | -60.52 | 9.4111 | -57.55 | 12.3741 |
| 12 | 7.16 | 0.8632 | 8.28 | 1.9882 |
| 13 | -10.27 | -2.5399 | -8.30 | -0.5759 |
| 14 | 201.22 | -11.6176 | 213.52 | 0.6764 |
| 15 | 148.97 | -18.8165 | 151.68 | -16.1055 |
| 16 | 67.69 | -2.9580 | 73.70 | 3.0520 |
| 17 | 79.05 | -14.7422 | 81.32 | -12.4692 |
| 18 | -3.07 | -0.9287 | -2.37 | -0.2327 |
| 19 | 68.30 | -11.5093 | 71.77 | -8.0373 |
| 20 | 299.77 | -15.3580 | 311.38 | -3.7490 |
| 21 | 122.74 | -22.6397 | 125.18 | -20.1997 |
| 22 | 73.21 | -8.8179 | 76.79 | -5.2329 |
| 23 | 30.37 | -3.0334 | 38.91 | 5.5006 |
| 24 | 145.88 | -20.7440 | 149.06 | -17.5650 |
| 25 | -37.86 | -3.0639 | -35.20 | -0.4039 |
| 26 | -52.47 | 1.4550 | -51.36 | 2.5630 |
| 27 | -61.25 | 3.0091 | -61.27 | 2.9871 |
| 28 | 222.17 | -6.1265 | 225.02 | -3.2695 |
| 29 | 122.14 | -19.3823 | 126.67 | -14.8553 |
| 30 | 7.02 | 12.2565 | 8.59 | 13.8275 |
| 31 | 189.52 | -9.8328 | 191.38 | -7.9738 |
| 32 | 324.26 | -22.5009 | 339.48 | -7.2899 |
| 33 | 230.74 | -16.0936 | 232.71 | -14.1286 |
| 34 | -1.58 | 8.1321 | 8.14 | 17.8541 |
| 35 | -7.96 | -3.0423 | -3.61 | 1.3057 |
| 36 | -39.34 | -4.9065 | -27.71 | 6.7185 |
| 37 | -192.08 | 7.2793 | -189.09 | 10.2723 |
| 38 | 46.78 | 5.1253 | 49.02 | 7.3653 |
| 39 | 20.29 | -5.2325 | 23.45 | -2.0725 |
| 40 | 132.25 | -12.7330 | 141.88 | -3.0950 |
| 41 | 264.80 | -8.3344 | 269.53 | -3.6034 |
| 42 | 301.46 | -14.6236 | 310.03 | -6.0506 |
| 43 | 10.59 | -21.2589 | 15.11 | -16.7379 |
| 44 | 1.97 | -1.7853 | 2.93 | -0.8163 |
| 45 | 58.33 | -7.2163 | 62.73 | -2.8113 |
| 46 | 30.77 | -5.8548 | 35.46 | -1.1638 |
| 47 | 48.10 | -1.4172 | 62.19 | 12.6718 |
| 48 | 88.51 | -7.8139 | 90.75 | -5.5809 |
| 49 | 76.78 | -16.7191 | 81.72 | -11.7801 |
| 50 | 50.66 | -11.9604 | 53.79 | -8.8344 |
| 51 | 91.00 | 2.7004 | 102.57 | 14.2794 |
| 52 | -21.74 | -9.0423 | -20.77 | -8.0733 |
| 53 | 41.99 | -5.9917 | 42.36 | -5.6187 |
| 54 | 7.29 | -9.6627 | 10.74 | -6.2087 |
| 55 | 390.74 | -42.9267 | 397.11 | -36.5587 |
| 56 | 237.28 | -11.1782 | 251.00 | 2.5388 |
| 57 | 58.54 | -6.7594 | 62.76 | -2.5404 |
| 58 | 15.46 | 2.2382 | 19.58 | 6.3612 |
| 59 | 41.51 | -8.3070 | 43.98 | -5.8370 |
| 60 | 266.17 | -15.9564 | 269.02 | -13.1054 |
| 61 | 81.45 | -15.4850 | 84.96 | -11.9800 |
| 62 | 0.61 | -1.5961 | 2.06 | -0.1501 |
| 63 | 304.99 | -26.1077 | 310.56 | -20.5357 |
| 64 | -41.10 | 4.2547 | -40.35 | 5.0047 |
| 65 | 164.97 | -20.3881 | 170.05 | -15.3111 |
| 66 | 8.50 | 0.6286 | 13.00 | 5.1226 |
| 67 | 126.18 | -7.5373 | 128.22 | -5.4953 |
| 68 | 103.21 | -0.5433 | 104.30 | 0.5507 |
| 69 | 191.07 | -10.1811 | 194.58 | -6.6661 |
| 70 | 57.54 | -5.0515 | 60.38 | -2.2165 |
| 71 | 88.46 | -6.8548 | 89.82 | -5.4938 |
| 72 | 134.48 | -14.4584 | 142.42 | -6.5174 |
| 73 | -34.06 | 3.4398 | -33.10 | 4.3998 |
| 74 | 17.18 | -0.2091 | 20.18 | 2.7879 |
| 75 | 36.12 | 3.5647 | 37.95 | 5.3887 |
| 76 | 63.16 | -2.3413 | 67.59 | 2.0957 |
| 77 | 88.67 | -2.9636 | 91.70 | 0.0654 |
| 78 | 209.82 | -15.4205 | 212.48 | -12.7555 |
| 79 | 127.18 | -12.3590 | 130.02 | -9.5180 |
| 80 | 34.75 | -2.4710 | 38.05 | 0.8320 |
| 81 | 77.89 | -8.9342 | 90.02 | 3.1948 |
| 82 | -113.60 | 6.8375 | -111.80 | 8.6375 |
| 83 | -154.72 | 14.3291 | -149.89 | 19.1531 |
| 84 | -19.70 | -1.3583 | -18.89 | -0.5503 |
| 85 | -124.74 | -7.0263 | -124.49 | -6.7763 |
| 86 | 7.13 | 0.7760 | 8.30 | 1.9420 |
| 87 | -55.08 | -0.6182 | -52.88 | 1.5818 |
| 88 | -390.77 | 4.1126 | -388.96 | 5.9296 |
| 89 | -192.51 | 7.6662 | -191.00 | 9.1742 |
| 90 | -109.11 | -0.1104 | -108.46 | 0.5406 |
| 91 | 34.12 | -3.5388 | 35.19 | -2.4678 |
| 92 | -9.29 | -1.4505 | -7.10 | 0.7445 |
| 93 | 14.67 | -2.7346 | 17.13 | -0.2786 |
| 94 | 26.08 | -18.5460 | 28.01 | -16.6090 |
| 95 | -344.14 | -2.3241 | -339.67 | 2.1509 |
| 96 | -93.59 | -5.8425 | -91.28 | -3.5335 |
| 97 | -136.04 | -4.5808 | -133.89 | -2.4288 |
| 98 | 154.22 | -27.3808 | 157.07 | -24.5328 |
| 99 | 54.73 | -13.1393 | 56.36 | -11.5063 |
| 100 | -89.06 | 9.7881 | -89.00 | 9.8501 |
| 101 | 4.91 | -15.5474 | 7.22 | -13.2314 |
| 102 | -13.67 | -3.1422 | -8.72 | 1.8078 |
| 103 | -160.68 | 11.0188 | -158.94 | 12.7528 |
| 104 | -195.52 | 12.3777 | -188.48 | 19.4207 |
| 105 | -99.49 | 7.7975 | -97.71 | 9.5735 |
| 106 | -97.69 | 3.2228 | -95.74 | 5.1728 |
| 107 | -110.19 | 14.6099 | -107.74 | 17.0529 |
| 108 | -135.03 | -9.0667 | -131.41 | -5.4527 |
| 109 | -7.77 | 0.7090 | -6.47 | 2.0080 |
| 110 | -185.02 | 1.9898 | -182.92 | 4.0958 |
| 111 | -343.71 | 18.6475 | -342.79 | 19.5685 |
| 112 | -358.46 | 1.3770 | -356.54 | 3.2970 |
| 113 | 42.86 | -2.6102 | 52.61 | 7.1448 |
| 114 | -129.80 | 17.0981 | -126.95 | 19.9511 |
| 115 | -55.67 | 12.2705 | -54.25 | 13.6915 |
| 116 | 242.43 | -32.7273 | 246.56 | -28.5893 |
| 117 | -23.75 | 1.7124 | -23.08 | 2.3754 |
| 118 | 44.96 | -7.6087 | 46.20 | -6.3647 |
| 119 | 215.04 | -26.3320 | 217.71 | -23.6540 |
| 120 | 42.53 | -2.6449 | 55.36 | 10.1811 |
| 121 | -58.27 | 1.1836 | -57.29 | 2.1566 |
| 122 | 161.91 | -30.9540 | 163.38 | -29.4830 |
| 123 | -118.99 | 6.5764 | -116.39 | 9.1754 |
| 124 | -296.06 | 15.3254 | -295.43 | 15.9534 |
| 125 | 50.27 | -12.3571 | 60.36 | -2.2621 |
| 126 | 48.86 | -11.1921 | 50.62 | -9.4251 |
| 127 | -61.16 | 2.9447 | -61.23 | 2.8697 |
| 128 | -67.22 | -5.0385 | -62.15 | 0.0285 |
| 129 | -540.29 | 30.3304 | -540.18 | 30.4334 |
| 130 | -199.34 | -7.2370 | -197.66 | -5.5500 |
| 131 | -97.55 | -1.5519 | -95.33 | 0.6691 |
| 132 | -42.80 | -4.8911 | -42.02 | -4.1161 |
| 133 | 95.68 | -11.9718 | 100.98 | -6.6718 |
| 134 | -73.95 | 7.9897 | -73.70 | 8.2397 |
| 135 | 33.96 | -5.5539 | 37.32 | -2.1869 |
| 136 | 42.67 | -6.5098 | 43.59 | -5.5868 |
| 137 | -8.33 | -1.9798 | -7.75 | -1.3998 |
| 138 | 44.35 | -3.1177 | 51.61 | 4.1383 |
| 139 | -249.80 | 16.8959 | -247.52 | 19.1799 |
| 140 | 18.21 | -7.1742 | 19.76 | -5.6332 |
| 141 | -119.41 | -4.6114 | -116.68 | -1.8844 |
| 142 | -97.95 | -11.6853 | -95.63 | -9.3593 |
| 143 | -184.85 | 7.5618 | -182.65 | 9.7618 |
| 144 | 160.09 | -18.9678 | 164.23 | -14.8268 |
| 145 | -184.93 | -11.0364 | -183.57 | -9.6834 |
| 146 | -55.68 | -0.6740 | -50.76 | 4.2490 |
| 147 | -62.92 | 5.1340 | -62.14 | 5.9130 |
| 148 | -264.29 | -4.5154 | -264.54 | -4.7664 |
| 149 | -118.70 | -1.7085 | -116.35 | 0.6485 |
| 150 | -110.39 | 8.9741 | -107.85 | 11.5121 |
| 151 | -216.88 | 8.3242 | -216.06 | 9.1462 |
| 152 | 49.94 | -9.2426 | 52.34 | -6.8456 |
| 153 | 265.93 | -35.7203 | 269.22 | -32.4273 |
| 154 | -299.44 | 13.2158 | -299.35 | 13.3088 |
| 155 | -69.78 | 2.4523 | -62.87 | 9.3623 |
| 156 | -76.64 | 1.1514 | -76.13 | 1.6614 |
| 157 | -232.30 | 8.3772 | -232.06 | 8.6182 |
| 158 | -161.47 | 2.6507 | -160.81 | 3.3117 |
| 159 | 157.88 | -22.5067 | 162.76 | -17.6287 |
| 160 | 112.81 | -15.0061 | 116.86 | -10.9591 |
| 161 | -72.31 | 7.0468 | -69.44 | 9.9148 |
| 162 | -61.15 | 3.0983 | -61.25 | 3.0023 |
| 163 | -61.75 | -19.2678 | -60.01 | -17.5238 |
| 164 | 47.09 | -5.1997 | 49.67 | -2.6167 |
| 165 | -131.97 | 4.6609 | -128.42 | 8.2099 |
| MD | -4.36 | -0.97 | ||
| MAD | 9.05 | 8.16 | ||
| RMSD | 11.88 | 10.75 | ||
| max | 30.33 | 30.43 | ||
| min | -42.93 | -36.56 | ||