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.
| M062x | M062x-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 125.71 | -3.2667 | 125.81 | -3.1695 |
| 2 | 15.52 | 5.3170 | 15.63 | 5.4346 |
| 3 | -56.35 | 8.1656 | -56.33 | 8.1854 |
| 4 | 63.34 | -0.8804 | 63.40 | -0.8155 |
| 5 | 110.28 | 6.9387 | 110.46 | 7.1233 |
| 6 | 109.98 | 15.1156 | 110.03 | 15.1673 |
| 7 | -77.31 | 6.4822 | -77.21 | 6.5802 |
| 8 | -86.00 | 1.8620 | -85.97 | 1.8896 |
| 9 | 120.83 | 18.9785 | 120.91 | 19.0552 |
| 10 | 71.16 | -2.2732 | 71.20 | -2.2333 |
| 11 | -61.99 | 7.9334 | -61.92 | 8.0097 |
| 12 | 6.25 | -0.0400 | 6.29 | -0.0038 |
| 13 | -2.27 | 5.4531 | -2.17 | 5.5566 |
| 14 | 212.44 | -0.3950 | 212.51 | -0.3339 |
| 15 | 167.46 | -0.3205 | 167.58 | -0.2039 |
| 16 | 70.78 | 0.1306 | 70.81 | 0.1618 |
| 17 | 96.73 | 2.9408 | 96.94 | 3.1500 |
| 18 | 1.41 | 3.5503 | 1.45 | 3.5956 |
| 19 | 83.57 | 3.7632 | 83.62 | 3.8098 |
| 20 | 320.70 | 5.5703 | 320.79 | 5.6613 |
| 21 | 153.88 | 8.4978 | 153.96 | 8.5756 |
| 22 | 81.92 | -0.1056 | 81.99 | -0.0310 |
| 23 | 34.03 | 0.6209 | 34.07 | 0.6609 |
| 24 | 166.43 | -0.1868 | 166.47 | -0.1500 |
| 25 | -33.53 | 1.2652 | -33.43 | 1.3693 |
| 26 | -51.18 | 2.7473 | -51.14 | 2.7835 |
| 27 | -64.85 | -0.5930 | -64.80 | -0.5412 |
| 28 | 233.30 | 5.0087 | 233.38 | 5.0897 |
| 29 | 151.11 | 9.5902 | 151.22 | 9.6944 |
| 30 | 5.42 | 10.6551 | 5.54 | 10.7794 |
| 31 | 205.32 | 5.9647 | 205.44 | 6.0910 |
| 32 | 364.20 | 17.4371 | 364.23 | 17.4683 |
| 33 | 248.97 | 2.1273 | 249.13 | 2.2912 |
| 34 | 2.10 | 11.8112 | 2.19 | 11.9101 |
| 35 | -4.95 | -0.0339 | -4.90 | 0.0167 |
| 36 | -29.00 | 5.4316 | -28.92 | 5.5131 |
| 37 | -192.59 | 6.7735 | -192.47 | 6.8868 |
| 38 | 54.58 | 12.9202 | 54.63 | 12.9752 |
| 39 | 25.99 | 0.4716 | 26.08 | 0.5535 |
| 40 | 152.79 | 7.8153 | 152.85 | 7.8699 |
| 41 | 299.08 | 25.9438 | 299.17 | 26.0329 |
| 42 | 321.31 | 5.2300 | 321.40 | 5.3201 |
| 43 | 31.30 | -0.5502 | 31.39 | -0.4589 |
| 44 | 4.64 | 0.8929 | 4.68 | 0.9242 |
| 45 | 65.12 | -0.4263 | 65.15 | -0.3957 |
| 46 | 38.76 | 2.1391 | 38.77 | 2.1514 |
| 47 | 52.85 | 3.3387 | 52.94 | 3.4281 |
| 48 | 105.56 | 9.2383 | 105.64 | 9.3164 |
| 49 | 95.48 | 1.9727 | 95.51 | 2.0062 |
| 50 | 61.13 | -1.4945 | 61.22 | -1.3999 |
| 51 | 95.64 | 7.3405 | 95.76 | 7.4620 |
| 52 | -13.97 | -1.2776 | -13.89 | -1.1998 |
| 53 | 48.92 | 0.9371 | 49.03 | 1.0505 |
| 54 | 18.55 | 1.6027 | 18.64 | 1.6868 |
| 55 | 432.69 | -0.9694 | 432.84 | -0.8210 |
| 56 | 251.47 | 3.0104 | 251.58 | 3.1273 |
| 57 | 64.69 | -0.6044 | 64.73 | -0.5665 |
| 58 | 18.80 | 5.5764 | 18.82 | 5.6011 |
| 59 | 47.60 | -2.2140 | 47.72 | -2.0946 |
| 60 | 289.80 | 7.6743 | 289.82 | 7.7005 |
| 61 | 97.28 | 0.3437 | 97.38 | 0.4435 |
| 62 | 2.98 | 0.7714 | 3.03 | 0.8196 |
| 63 | 344.79 | 13.6864 | 345.02 | 13.9202 |
| 64 | -35.85 | 9.5075 | -35.79 | 9.5627 |
| 65 | 184.03 | -1.3265 | 184.14 | -1.2137 |
| 66 | 18.36 | 10.4814 | 18.40 | 10.5227 |
| 67 | 138.56 | 4.8431 | 138.61 | 4.8902 |
| 68 | 107.32 | 3.5745 | 107.41 | 3.6647 |
| 69 | 207.38 | 6.1281 | 207.47 | 6.2177 |
| 70 | 72.57 | 9.9773 | 72.64 | 10.0419 |
| 71 | 104.51 | 9.1980 | 104.63 | 9.3104 |
| 72 | 150.51 | 1.5727 | 150.62 | 1.6824 |
| 73 | -35.41 | 2.0907 | -35.39 | 2.1161 |
| 74 | 15.62 | -1.7667 | 15.64 | -1.7476 |
| 75 | 42.22 | 9.6644 | 42.34 | 9.7834 |
| 76 | 65.35 | -0.1420 | 65.39 | -0.1082 |
| 77 | 102.89 | 11.2485 | 102.96 | 11.3251 |
| 78 | 235.48 | 10.2480 | 235.58 | 10.3407 |
| 79 | 142.96 | 3.4200 | 143.09 | 3.5571 |
| 80 | 39.30 | 2.0775 | 39.31 | 2.0946 |
| 81 | 90.71 | 3.8856 | 90.81 | 3.9825 |
| 82 | -117.01 | 3.4311 | -116.97 | 3.4731 |
| 83 | -159.57 | 9.4785 | -159.50 | 9.5444 |
| 84 | -18.15 | 0.1944 | -18.14 | 0.1999 |
| 85 | -122.33 | -4.6101 | -122.19 | -4.4708 |
| 86 | 6.43 | 0.0726 | 6.47 | 0.1081 |
| 87 | -54.33 | 0.1321 | -54.30 | 0.1623 |
| 88 | -393.93 | 0.9569 | -393.91 | 0.9757 |
| 89 | -192.73 | 7.4526 | -192.71 | 7.4700 |
| 90 | -108.50 | 0.5037 | -108.36 | 0.6378 |
| 91 | 37.01 | -0.6514 | 37.10 | -0.5627 |
| 92 | -5.84 | 1.9986 | -5.79 | 2.0478 |
| 93 | 27.27 | 9.8666 | 27.31 | 9.9105 |
| 94 | 39.29 | -5.3336 | 39.39 | -5.2294 |
| 95 | -333.91 | 7.9092 | -333.82 | 7.9932 |
| 96 | -81.81 | 5.9422 | -81.79 | 5.9607 |
| 97 | -131.19 | 0.2704 | -131.16 | 0.2965 |
| 98 | 175.46 | -6.1469 | 175.57 | -6.0374 |
| 99 | 68.35 | 0.4828 | 68.43 | 0.5660 |
| 100 | -98.20 | 0.6496 | -98.17 | 0.6853 |
| 101 | 18.23 | -2.2224 | 18.37 | -2.0832 |
| 102 | -5.52 | 5.0068 | -5.45 | 5.0793 |
| 103 | -162.35 | 9.3435 | -162.28 | 9.4136 |
| 104 | -200.47 | 7.4316 | -200.43 | 7.4733 |
| 105 | -102.49 | 4.7948 | -102.45 | 4.8343 |
| 106 | -97.06 | 3.8603 | -96.96 | 3.9610 |
| 107 | -113.30 | 11.4917 | -113.27 | 11.5274 |
| 108 | -123.09 | 2.8665 | -123.07 | 2.8863 |
| 109 | -4.38 | 4.0960 | -4.35 | 4.1218 |
| 110 | -182.64 | 4.3771 | -182.59 | 4.4276 |
| 111 | -355.66 | 6.6929 | -355.61 | 6.7421 |
| 112 | -363.45 | -3.6119 | -363.43 | -3.5850 |
| 113 | 50.36 | 4.8968 | 50.45 | 4.9837 |
| 114 | -129.74 | 17.1627 | -129.67 | 17.2336 |
| 115 | -68.24 | -0.2919 | -68.15 | -0.2020 |
| 116 | did not converge!! | |||
| 117 | -19.36 | 6.1017 | -19.25 | 6.2040 |
| 118 | 48.73 | -3.8411 | 48.78 | -3.7917 |
| 119 | 244.63 | 3.2629 | 244.76 | 3.3896 |
| 120 | 48.24 | 3.0631 | 48.33 | 3.1519 |
| 121 | -59.03 | 0.4218 | -59.00 | 0.4519 |
| 122 | 192.87 | 0.0052 | 192.93 | 0.0627 |
| 123 | -120.86 | 4.7066 | -120.83 | 4.7366 |
| 124 | -303.33 | 8.0555 | -303.26 | 8.1201 |
| 125 | 58.22 | -4.4032 | 58.35 | -4.2686 |
| 126 | 61.36 | 1.3104 | 61.39 | 1.3452 |
| 127 | -64.60 | -0.4983 | -64.56 | -0.4619 |
| 128 | -61.57 | 0.6055 | -61.46 | 0.7163 |
| 129 | -572.35 | -1.7301 | -572.28 | -1.6599 |
| 130 | -183.48 | 8.6230 | -183.46 | 8.6433 |
| 131 | -96.27 | -0.2694 | -96.21 | -0.2148 |
| 132 | -31.84 | 6.0707 | -31.73 | 6.1737 |
| 133 | 107.61 | -0.0384 | 107.69 | 0.0381 |
| 134 | -74.77 | 7.1664 | -74.74 | 7.1959 |
| 135 | 48.11 | 8.5959 | 48.19 | 8.6812 |
| 136 | 49.62 | 0.4415 | 49.70 | 0.5242 |
| 137 | -6.17 | 0.1814 | -6.15 | 0.2013 |
| 138 | 50.24 | 2.7736 | 50.32 | 2.8496 |
| 139 | -265.06 | 1.6377 | -265.00 | 1.6958 |
| 140 | 22.26 | -3.1327 | 22.35 | -3.0343 |
| 141 | -122.04 | -7.2433 | -122.00 | -7.2058 |
| 142 | -87.21 | -0.9436 | -87.09 | -0.8259 |
| 143 | -187.03 | 5.3871 | -187.01 | 5.4053 |
| 144 | 181.23 | 2.1750 | 181.35 | 2.2932 |
| 145 | -161.54 | 12.3494 | -161.52 | 12.3711 |
| 146 | -50.93 | 4.0744 | -50.91 | 4.0909 |
| 147 | -56.09 | 11.9627 | -56.01 | 12.0479 |
| 148 | -259.50 | 0.2729 | -259.47 | 0.3074 |
| 149 | -118.71 | -1.7183 | -118.65 | -1.6532 |
| 150 | -105.09 | 14.2763 | -105.06 | 14.3017 |
| 151 | -219.11 | 6.0944 | -219.02 | 6.1861 |
| 152 | 57.50 | -1.6830 | 57.59 | -1.5993 |
| 153 | 296.69 | -4.9581 | 296.80 | -4.8484 |
| 154 | -306.59 | 6.0695 | -306.52 | 6.1359 |
| 155 | -63.44 | 8.7969 | -63.42 | 8.8133 |
| 156 | -72.83 | 4.9598 | -72.71 | 5.0819 |
| 157 | -237.38 | 3.2987 | -237.37 | 3.3096 |
| 158 | -161.32 | 2.7991 | -161.29 | 2.8314 |
| 159 | 183.73 | 3.3410 | 183.81 | 3.4154 |
| 160 | 126.52 | -1.3016 | 126.64 | -1.1812 |
| 161 | -74.46 | 4.8935 | -74.30 | 5.0550 |
| 162 | -64.93 | -0.6785 | -64.88 | -0.6271 |
| 163 | -40.37 | 2.1161 | -40.33 | 2.1568 |
| 164 | 52.52 | 0.2343 | 52.59 | 0.3048 |
| 165 | -130.57 | 6.0614 | -130.51 | 6.1153 |
| MD | 3.71 | 3.78 | ||
| MAD | 4.61 | 4.65 | ||
| RMSD | 6.34 | 6.38 | ||